Observations of lightning in convective supercells within tropical storms and hurricanes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lyons, W.A.; Keen, C.S.

1994-08-01

Cloud-to-ground (CG) lightning observations from land-based lightning detection networks now allow monitoring this component of the electrical structure of tropical storms and hurricanes within a few hundred kilometers of the United States coastline. Several case studies confirm the long-held opinion that lightning is rather common within the outer rainbands. The general absence of CG lightning within the interior of mature tropical cyclones is also apparent. On the other hand, bursts of CG lightning near the circulation center of developing storms appear to precede periods of further deepening. The CG events are associated with convective supercells, whose anvil canopies can oftenmore » obscure much of the underlying storm. Near-eyewall CG bursts preceding periods of intensification were noted in Hurricanes Diana (1984) and Florence (1988). A detailed case study of the 1987 unnamed tropical storm that struck the Texas-Louisiana coastline reveals that lightning was associated with two large supercells. These supercells appeared to be the trigger for the development of a closed circulation that formed several hours after the apparent low pressure center made landfall. Further studies of lightning may provide additional insight into the role of convective supercells in tropical storm intensification. It may also provide a useful diagnostic of impending deepening.« less

System-size convergence of point defect properties: The case of the silicon vacancy

NASA Astrophysics Data System (ADS)

Corsetti, Fabiano; Mostofi, Arash A.

2011-07-01

We present a comprehensive study of the vacancy in bulk silicon in all its charge states from 2+ to 2-, using a supercell approach within plane-wave density-functional theory, and systematically quantify the various contributions to the well-known finite size errors associated with calculating formation energies and stable charge state transition levels of isolated defects with periodic boundary conditions. Furthermore, we find that transition levels converge faster with respect to supercell size when only the Γ-point is sampled in the Brillouin zone, as opposed to a dense k-point sampling. This arises from the fact that defect level at the Γ-point quickly converges to a fixed value which correctly describes the bonding at the defect center. Our calculated transition levels with 1000-atom supercells and Γ-point only sampling are in good agreement with available experimental results. We also demonstrate two simple and accurate approaches for calculating the valence band offsets that are required for computing formation energies of charged defects, one based on a potential averaging scheme and the other using maximally-localized Wannier functions (MLWFs). Finally, we show that MLWFs provide a clear description of the nature of the electronic bonding at the defect center that verifies the canonical Watkins model.

Unfolding the band structure of disordered solids: From bound states to high-mobility Kane fermions

NASA Astrophysics Data System (ADS)

Rubel, O.; Bokhanchuk, A.; Ahmed, S. J.; Assmann, E.

2014-09-01

Supercells are often used in ab initio calculations to model compound alloys, surfaces, and defects. One of the main challenges of supercell electronic structure calculations is to recover the Bloch character of electronic eigenstates perturbed by disorder. Here we apply the spectral weight approach to unfolding the electronic structure of group III-V and II-VI semiconductor solid solutions. The illustrative examples include formation of donorlike states in dilute Ga(PN) and associated enhancement of its optical activity, direct observation of the valence band anticrossing in dilute GaAs:Bi, and a topological band crossover in ternary (HgCd)Te alloy accompanied by emergence of high-mobility Kane fermions. The analysis facilitates interpretation of optical and transport characteristics of alloys that are otherwise ambiguous in traditional first-principles supercell calculations.

Numerical modeling of severe convective storms occurring in the Carpathian Basin

NASA Astrophysics Data System (ADS)

Horváth, Á.; Geresdi, I.; Németh, P.; Csirmaz, K.; Dombai, F.

Squall lines often cause serious damages due to the strong surface outflow, hail, or heavy precipitation in Hungary every summer. Squall lines in the Carpathian Basin can be classified into two main categories: pre-frontal squall-lines and frontal convective lines. In this paper, these two types of severe mesoscale phenomena are investigated using the high resolution numerical weather prediction model, the MM5. The case study for the first type of convective systems occurred on 18th May 2005 when two main convective lines with their embedded severe storms formed daytime and caused high-velocity wind events and extensive damages in the eastern part of Hungary. The second case study is a frontal squall line that hit Budapest on 20th August 2006 and the associated high precipitation (HP) supercells reached the capital of Hungary at same time when the traditional Constitution Day firework began. The consequences were catastrophic: five people were killed and more than one thousand were injured due to the extreme weather. The non-hydrostatic high resolution MM5 model was able to simulate and catch the severe weather events occurred on the days under discussion. Moreover, the model was able to compute the detailed structure of the supercells embedded in thunderstorm lines. By studying the equivalent potential temperature (EPT) fields at lower levels, we state that in the prefrontal case, there is a competition between the supercell thunderstorms for the wet and warm air. A thunderstorm that can collect the wet and warm air from larger area will have longer lifetime and more intense updraft. In the second case, the frontal squall lines, the movement and the behavior of the supercell storms embedded in the line was highly determined by the synoptic-scale motions and less affected by the EPT field of the prefrontal masses.

On the Environment of Supercells That Produce Anticyclonic-Cyclonic Tornado Pairs

NASA Astrophysics Data System (ADS)

Bluestein, H. B.; Snyder, J.; Houser, J.

2015-12-01

Anticyclonic tornadoes in supercells are very rare events, which have been documented in anticyclonically rotating, left-moving supercells in the Northern Hemisphere. It is well known that anticyclonic supercells, which can spawn anticyclonic tornadoes, form in an environment in which the vertical shear vector turns in a counterclockwise manner with height. Less rare, however, are anticyclonic tornadoes that appear in cyclonically rotating, right-moving supercells. When these anticyclonic tornadoes have been documented, they have occurred in tandem with a cyclonic tornado or intense mesocyclone. In this talk we will present Doppler radar documentation and photographs and videos of anticyclonic-cyclonic tornado pairs. We will then describe the environmental conditions under which they occur, with emphasis on any special conditions that observationally seem to favor their development.

High-Resolution Analysis Products to Support Severe Weather and Cloud-to-Ground Lightning Threat Assessments over Florida

NASA Technical Reports Server (NTRS)

Case, Jonathan; Spratt, Scott; Sharp, David

2006-01-01

The Applied Meteorology Unit (AMU) located at the Kennedy Space Center (KSC)/Cape Canaveral Air Force Station (CCAFS) implemented an operational configuration of the Advanced Regional Prediction System (ARPS) Data Analysis System (ADAS), as well as the ARPS numerical weather prediction (NWP) model. Operational, high-resolution ADAS analyses have been produced from this configuration at the National Weather Service in Melbourne, FL (NWS MLB) and the Spaceflight Meteorology Group (SMG) over the past several years. Since that time, ADAS fields have become an integral part of forecast operations at both NWS MLB and SMG. To continue providing additional utility, the AMU has been tasked to implement visualization products to assess the potential for supercell thunderstorms and significant tornadoes, and to improve assessments of short-term cloud-to-ground (CG) lightning potential. This paper and presentation focuses on the visualization products developed by the AMU for the operational high-resolution ADAS and AR.PS at the NWS MLB and SMG. The two severe weather threat graphics implemented within ADAS/ARPS are the Supercell Composite Parameter (SCP) and Significant Tornado Parameter (SIP). The SCP was designed to identify areas with supercell thunderstorm potential through a combination of several instability and shear parameters. The SIP was designed to identify areas that favor supercells producing significant tornadoes (F2 or greater intensity) versus non-tornadic supercells. Both indices were developed by the NOAAINWS Storm Prediction Center (SPC) and were normalized by key threshold values based on previous studies. The indices apply only to discrete storms, not other convective modes. In a post-analysis mode, the AMU calculated SCP and SIP for graphical output using an ADAS configuration similar to the operational set-ups at NWS MLB and SMG. Graphical images from ADAS were generated every 15 minutes for 13 August 2004, the day that Hurricane Charley approached and made landfall on the Florida peninsula. Several tornadoes struck the interior of the Florida peninsula in advance of Hurricane Charley's landfall during the daylight hours of 13 August. Since SPC had previously examined this case using SCP and SIP graphics generated from output of the Rapid Update Cycle (RUC) model, this day served as a good benchmark to compare and validate the high-resolution ADAS graphics against the smoother RUC analyses, which serves as background fields to the ADAS analyses. The ADAS-generated SCP and STP graphics have been integrated into the suite of products examined operationally by NWS MLB forecasters and are used to provide additional guidance for assessment of the near-storm environment during convective situations.

A Low Precipitation Supercell over the Southeast US: A Case Study

NASA Technical Reports Server (NTRS)

Robert, Barry C.; Knupp, Kevin R.; Buechler, Dennis

1998-01-01

On 28 March 1997 a low precipitation supercell storm was observed 125 km east of Memphis, TN. The storm exhibited a visual appearance similar to that of Great Plains low precipitation (LP) supercells while it was being video typed for 35 min. beginning at 2335 UTC. While the storm produced hailstones up to 4.5 cm in diameter, and had a 4 hour lifetime, tornadoes were absent. However, over 20 tornadoes were produced in Kentucky and Tennessee (TN) by other thunderstorms during that afternoon and evening. The purpose of this paper is to document this LP supercell that occurred in the Southeastern US. To the authors' knowledge an LP storm has not yet been documented in the Southeastern US. This paper presents a detailed overview of the LP supercell, including synoptic conditions, radar observations, lightning data and visual observations of the storm.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chanana, Anuja; Mahapatra, Santanu, E-mail: santanu@dese.iisc.ernet.in

Investigation of a transition metal dichalcogenide (TMD)-metal interface is essential for the effective functioning of monolayer TMD based field effect transistors. In this work, we employ the Density Functional Theory calculations to analyze the modulation of the electronic structure of monolayer WS{sub 2} with chlorine doping and the relative changes in the contact properties when interfaced with gold and palladium. We initially examine the atomic and electronic structures of pure and doped monolayer WS{sub 2} supercell and explore the formation of midgap states with band splitting near the conduction band edge. Further, we analyze the contact nature of the puremore » supercell with Au and Pd. We find that while Au is physiosorbed and forms n-type contact, Pd is chemisorped and forms p-type contact with a higher valence electron density. Next, we study the interface formed between the Cl-doped supercell and metals and observe a reduction in the Schottky barrier height (SBH) in comparison to the pure supercell. This reduction found is higher for Pd in comparison to Au, which is further validated by examining the charge transfer occurring at the interface. Our study confirms that Cl doping is an efficient mechanism to reduce the n-SBH for both Au and Pd, which form different types of contact with WS{sub 2}.« less

Observational analysis of the interaction between a baroclinic boundary and supercell storms on 27 April 2011

NASA Astrophysics Data System (ADS)

Sherrer, Adam Thomas

A thermal boundary developed during the morning to early afternoon hours on 27 April as a result of rainfall evaporation and shading from reoccurring deep convection. This boundary propagated to the north during the late afternoon to evening hours. The presence of the boundary produced an area more conducive for the formation of strong violent tornadoes through several processes. These processes included the production of horizontally generated baroclinic vorticity, increased values in storm-relative helicity, and decreasing lifting condensation level heights. Five supercell storms formed near and/or propagated alongside this boundary. Supercells that interacted with this boundary typically produced significant tornadic damage over long distances. Two of these supercells formed to the south (warm) side of the boundary and produced a tornado prior to crossing to the north (cool) side of the boundary. These two storms exhibited changes in appearance, intensity, and structure. Two other supercells formed well south of the boundary. These two storms remained relatively weak until they interacted with the boundary. These storms then rapidly intensified and produced tornadoes. Supercells that formed well into the cool side of the boundary either did not produce tornadoes or the tornadoes were determined to be weak in nature.

Structure and cation ordering in La 2UO 6, Ce 2UO 6, LaUO 4, and CeUO 4 by first principles calculations

DOE PAGES

Casillas-Trujillo, Luis; Xu, H.; McMurray, Jake W.; ...

2016-07-06

In the present work, we have used density functional theory (DFT) and DFT+U to investigate the crystal structure and phase stability of four model compounds in the Ln 2O 3-UO 2-UO 3 ternary oxide system: La2UO 6, Ce 2UO 6, LaUO 4, CeUO 4, due to the highly-correlated nature of the f-electrons in uranium. We have considered both hypothetical ordered compounds and compounds in which the cations randomly occupy atomic sites in a fluorite-like lattice. We determined that ordered compounds are stable and are energetically favored compared to disordered configurations, though the ordering tendencies are weak. To model and analyzemore » the structures of these complex oxides, we have used supercells based on a layered atomic model. In the layer model, the supercell is composed of alternating planes of anions and cations. We have considered two different ordering motifs for the cations, namely single species (isoatomic) cation layers versus mixed species cation layers. Energy differences between various ordered cationic arrangements were found to be small. This may have implications regarding radiation stability, since cationic arrangements should be able to change under irradiation with little cost in energy.« less

A supercell approach to the doping effect on the thermoelectric properties of SnSe.

PubMed

Suzuki, Yasumitsu; Nakamura, Hisao

2015-11-28

We study the thermoelectric properties of tin selenide (SnSe) by using first-principles calculations coupled with the Boltzmann transport theory. A recent experimental study showed that SnSe gives an unprecedented thermoelectric figure of merit ZT of 2.6 ± 0.3 in the high-temperature (>750 K) phase, while ZT in the low-temperature phase (<750 K) is much smaller than that of the high-temperature phase. Here we explore the possibility of increasing ZT in the low-temperature regime by carrier doping. For this purpose, we adopt a supercell approach to model the doped systems. We first examine the validity of the conventional rigid-band approximation (RBA), and then investigate the thermoelectric properties of Ag or Bi doped SnSe as p- or n-type doped materials using our supercell method. We found that both types of doping improve ZT and/or the power factor of the low-temperature phase SnSe, but only after the adjustment of the appropriate doping level is achieved.

Local Energies and Energy Fluctuations — Applied to the High Entropy Alloy CrFeCoNi

NASA Astrophysics Data System (ADS)

Fukushima, Tetsuya; Katayama-Yoshida, Hiroshi; Sato, Kazunori; Ogura, Masako; Zeller, Rudolf; Dederichs, Peter H.

2017-11-01

High entropy alloys show a variety of fascinating properties like high hardness, wear resistance, corrosion resistance, etc. They are random solid solutions of many components with rather high concentrations. We perform ab-initio calculations for the high entropy alloy CrFeCoNi, which equal concentration of 25% for each element. By the KKRnano program package, which is based on an order-N screened Korringa-Kohn-Rostoker Green's function method, we consider a face-centered cubic (FCC) supercell with 1372 randomly distributed elements, and in addition also smaller supercells with 500 and 256 atoms. It is found from our calculations that the local moments of the Cr atoms show a large environmental variation, ranging from -1.70 μB to +1.01 μB with an average of about -0.51 μB. We present a new method to calculate "local energies" of all atoms. This is based on the partitioning of the whole space into Voronoi cells and allows to calculate the energetic contribution of each atomic cell to the total energy of the supercell. The supercell calculations show very large variations of the local energies, analogous to the variations of the local moments. This shows that the random solid solution is not stable and has a tendency to form an L12-structure with the Cr-atoms ordered at the corner of the cube and the elements Fe, Co, and Ni randomly distributed on the three other FCC sublattices. For this structure the variation of the local moments are much smaller.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rouxelin, Pascal Nicolas; Strydom, Gerhard

Best-estimate plus uncertainty analysis of reactors is replacing the traditional conservative (stacked uncertainty) method for safety and licensing analysis. To facilitate uncertainty analysis applications, a comprehensive approach and methodology must be developed and applied. High temperature gas cooled reactors (HTGRs) have several features that require techniques not used in light-water reactor analysis (e.g., coated-particle design and large graphite quantities at high temperatures). The International Atomic Energy Agency has therefore launched the Coordinated Research Project on HTGR Uncertainty Analysis in Modeling to study uncertainty propagation in the HTGR analysis chain. The benchmark problem defined for the prismatic design is represented bymore » the General Atomics Modular HTGR 350. The main focus of this report is the compilation and discussion of the results obtained for various permutations of Exercise I 2c and the use of the cross section data in Exercise II 1a of the prismatic benchmark, which is defined as the last and first steps of the lattice and core simulation phases, respectively. The report summarizes the Idaho National Laboratory (INL) best estimate results obtained for Exercise I 2a (fresh single-fuel block), Exercise I 2b (depleted single-fuel block), and Exercise I 2c (super cell) in addition to the first results of an investigation into the cross section generation effects for the super-cell problem. The two dimensional deterministic code known as the New ESC based Weighting Transport (NEWT) included in the Standardized Computer Analyses for Licensing Evaluation (SCALE) 6.1.2 package was used for the cross section evaluation, and the results obtained were compared to the three dimensional stochastic SCALE module KENO VI. The NEWT cross section libraries were generated for several permutations of the current benchmark super-cell geometry and were then provided as input to the Phase II core calculation of the stand alone neutronics Exercise II 1a. The steady state core calculations were simulated with the INL coupled-code system known as the Parallel and Highly Innovative Simulation for INL Code System (PHISICS) and the system thermal-hydraulics code known as the Reactor Excursion and Leak Analysis Program (RELAP) 5 3D using the nuclear data libraries previously generated with NEWT. It was observed that significant differences in terms of multiplication factor and neutron flux exist between the various permutations of the Phase I super-cell lattice calculations. The use of these cross section libraries only leads to minor changes in the Phase II core simulation results for fresh fuel but shows significantly larger discrepancies for spent fuel cores. Furthermore, large incongruities were found between the SCALE NEWT and KENO VI results for the super cells, and while some trends could be identified, a final conclusion on this issue could not yet be reached. This report will be revised in mid 2016 with more detailed analyses of the super-cell problems and their effects on the core models, using the latest version of SCALE (6.2). The super-cell models seem to show substantial improvements in terms of neutron flux as compared to single-block models, particularly at thermal energies.« less

The annual amount of lightning in just 20 minutes: the October 25th, 2015 super-cell thunderstorm over central Israel

NASA Astrophysics Data System (ADS)

Yair, Y.; Ziv, B.; Lynn, B. H.; Evgeni, K.

2016-12-01

An exceptionally rare Eastern Mediterranean super-cell thunderstorm occurred during the morning hours of October 25th 2015. The storm developed within the northern tip of a Red-Sea trough (extending from Sudan to the Southeastern Mediterranean Sea) off the Egyptian coastline near Alexandria and moved north-west, crossing the Israeli coast just north of Tel-Aviv at 0900 local time. Deep convective cells developed rapidly over the sea, with thunderclouds exhibiting cloud top temperatures colder than -70°C (18 km) and radar reflectivity cores > 65 dBz at 10 km. The storms were accompanied by intensive lightning activity, severe hail, downbursts, and intense rain. The super-cell subsided upon reaching the Jordan rift in eastern Israel. The super-cell caused 1 fatality, extensive flooding and agricultural damages. It also impacted the national electrical network with power outages lasting for 3 days in central Israel. More than 17,000 cloud-to-ground lightning strokes were registered by the lightning detection system of the Israeli Electrical Corporation, exceeding the annual average for the entire country. The average cloud-to-ground flash rates between 0940-0950 and 0950-1000 (local time) were greater than 436 and 430 strokes per minute respectively, exceeding the global record flash rates found in the Argentina-Paraguay border (Zipser et al., 2006). This was the most powerful thunderstorm ever observed in Israel since lightning detection became operational in 1997. Medium-range forecast models such as ECMWF and the GFS missed the timing and severity of this unusual storm. We will present a mesoscale and microphysical analysis of this event to better understand the origins and severity of this rare super-cell. WRF high-resolution simulations with lightning assimilation (Fierro et al., 2012; Lynn et al., 2015) coupled with the Dynamic Lightning Scheme (Lynn et al., 2012) will be used in order to evaluate the performance of the WRF for accurately nowcasting such events.

Semi-Autonomous Small Unmanned Aircraft Systems for Sampling Tornadic Supercell Thunderstorms

NASA Astrophysics Data System (ADS)

Elston, Jack S.

This work describes the development of a network-centric unmanned aircraft system (UAS) for in situ sampling of supercell thunderstorms. UAS have been identified as a well-suited platform for meteorological observations given their portability, endurance, and ability to mitigate atmospheric disturbances. They represent a unique tool for performing targeted sampling in regions of a supercell thunderstorm previously unreachable through other methods. Doppler radar can provide unique measurements of the wind field in and around supercell thunderstorms. In order to exploit this capability, a planner was developed that can optimize ingress trajectories for severe storm penetration. The resulting trajectories were examined to determine the feasibility of such a mission, and to optimize ingress in terms of flight time and exposure to precipitation. A network-centric architecture was developed to handle the large amount of distributed data produced during a storm sampling mission. Creation of this architecture was performed through a bottom-up design approach which reflects and enhances the interplay between networked communication and autonomous aircraft operation. The advantages of the approach are demonstrated through several field and hardware-in-the-loop experiments containing different hardware, networking protocols, and objectives. Results are provided from field experiments involving the resulting network-centric architecture. An airmass boundary was sampled in the Collaborative Colorado Nebraska Unmanned Aircraft Experiment (CoCoNUE). Utilizing lessons learned from CoCoNUE, a new concept of operations (CONOPS) and UAS were developed to perform in situ sampling of supercell thunderstorms. Deployment during the Verification of the Origins of Rotation in Tornadoes Experiment 2 (VORTEX2) resulted in the first ever sampling of the airmass associated with the rear flank downdraft of a tornadic supercell thunderstorm by a UAS. Hardware-in-the-loop simulation capability was added to the UAS to enable further assessment of the system and CONOPS. The simulation combines a full six degree-of-freedom aircraft dynamic model with wind and precipitation data from simulations of severe convective storms. Interfaces were written to involve as much of the system's field hardware as possible, including the creation of a simulated radar product server. A variety of simulations were conducted to evaluate different aspects of the CONOPS used for the 2010 VORTEX2 field campaign.

A review of supercell and tornado dynamics

NASA Astrophysics Data System (ADS)

Davies-Jones, Robert

2015-05-01

Thunderstorms that form in strong vertical wind shear often evolve into supercell storms. Supercells are well-organized, monolithic units of vigorous long-lasting convection. A classic supercell in its mature stage consists of a rotating updraft (mid-altitude mesocyclone) and a downdraft that coexists symbiotically with the updraft in an almost steady state. Doppler-radar and visual observations along with computer simulations reveal that tornadic supercells evolve through three stages. Firstly, the updraft starts rotating and a mesocyclone forms aloft, secondly a narrower vortex develops near the ground (thus completing a rotating column that extends from the ground to upper levels), and lastly a tornado forms from contraction of the near-ground cyclone. The updraft tilts environmental horizontal vorticity upwards. The updraft rotates cyclonically as a whole if this vorticity is streamwise in the updrafts' reference frame (i.e., in the direction of the storm-relative wind). Updraft rotation and motion are linked so a complete theory of mid-altitude mesocyclones requires an understanding of how supercells propagate. There are two principle propagation mechanisms; one is linear and the other is nonlinear. The process whereby rotation develops in rising air cannot explain how cyclonic rotation starts near the ground where updrafts and background vertical vorticity are normally weak. A near-ground cyclone does not form without a downdraft. In computer simulations, low-altitude air parcels with cyclonic vorticity have previously subsided in horizontal gradients of buoyancy that generate horizontal vorticity. During an air parcel's descent, its horizontal vorticity is first tipped downward into anticyclonic vorticity, but then upwards into cyclonic vorticity before it reaches the nadir of its trajectory because the vorticity vector is inclined upward relative to the velocity vector. The parcel then flows close to the ground into the updraft where its cyclonic vorticity is greatly amplified as it is stretched vertically. In simulations, this near-ground cyclone collapses into a tornado only if the model includes surface friction, which paradoxically causes the extreme upward and rotary winds. With friction, inflowing air parcels near the ground penetrate much closer to the rotation axis and revolve much faster despite some loss of angular momentum to the ground. Their extra kinetic energy comes from a further loss in their enthalpy.

Treatment of delocalized electron transfer in periodic and embedded cluster DFT calculations: The case of Cu on ZnO (10(1)0).

PubMed

Hellström, Matti; Spångberg, Daniel; Hermansson, Kersti

2015-12-15

We assess the consequences of the interface model-embedded-cluster or periodic-slab model-on the ability of DFT calculations to describe charge transfer (CT) in a particularly challenging case where periodic-slab calculations indicate a delocalized charge-transfer state. Our example is Cu atom adsorption on ZnO(10(1)0), and in fact the periodic slab calculations indicate three types of CT depending on the adsorption site: full CT, partial CT, and no CT. Interestingly, when full CT occurs in the periodic calculations, the calculated Cu atom adsorption energy depends on the underlying ZnO substrate supercell size, since when the electron enters the ZnO it delocalizes over as many atoms as possible. In the embedded-cluster calculations, the electron transferred to the ZnO delocalizes over the entire cluster region, and as a result the calculated Cu atom adsorption energy does not agree with the value obtained using a large periodic supercell, but instead to the adsorption energy obtained for a periodic supercell of roughly the same size as the embedded cluster. Different density functionals (of GGA and hybrid types) and basis sets (local atom-centered and plane-waves) were assessed, and we show that embedded clusters can be used to model Cu adsorption on ZnO(10(1)0), as long as care is taken to account for the effects of CT. © 2015 Wiley Periodicals, Inc.

Impact of aluminum doping on the thermo-physical properties of refractory medium-entropy alloys

NASA Astrophysics Data System (ADS)

Tian, Fuyang; Wang, Yang; Vitos, Levente

2017-01-01

We investigate the elastic moduli, ideal tensile strength, and thermodynamic properties of TiVNb and AlTiVNb refractory medium-entropy alloys (HEAs) by using ab initio alloy theories: the coherent potential approximation (CPA), the special quasi-random supercell (SQS), and a 432-atom supercell (SC). We find that with increasing number of alloy components, the SQS elastic constants become sensitive to the supercell size. The predicted elastic moduli are consistent with the available experiments. Aluminum doping decreases the stability of the body centered cubic phase. The ideal tensile strength calculation indicates that adding equiatomic Al to TiVNb random solid solution increases the intrinsic strength (ideal strain increase from 9.6% to 11.8%) and decreases the intrinsic strength (from 9.6 to 5.7 GPa). Based on the equation of states calculated by the CPA and SC methods, the thermodynamic properties obtained by the two ab initio methods are assessed. The L21 AlTiVNb (Ti-Al-V-Nb) alloy is predicted to be thermodynamically and dynamically stable with respect to the solid solution.

Nuclear and magnetic supercells in the multiferroic candidate: Pb 3TeMn 3P 2O 14

DOE PAGES

Silverstein, Harlyn J.; Huq, Ashfia; Lee, Minseong; ...

2014-10-18

Here we report that the dugganites, Te 6+-containing members of the langasite series, have attracted recent interest due to their complex low-temperature magnetic unit cells, magnetodielectric, and potentially multiferroic properties. For Pb 2+-containing dugganites, a large monoclinic supercell was reported and was found to have a profound effect on the low temperature magnetism and spin excitation spectra. Pb 3TeMn 3P 2O 14 is another dugganite previously shown to distort away from the canonical P321 langasite unit cell, although this supercell was never fully solved. We report the full crystal and magnetic structure solution of Pb 3TeMn 3P 2O 14 usingmore » synchrotron x-ray and neutron diffraction data: a large trigonal supercell is observed in this material, which is believed to be the first supercell of its kind in the langasite family. Here, the magnetic structure, high-magnetic field behavior, and dielectric properties of Pb 3TeMn 3P 2O 14 are presented. In addition to showing weak magnetoelectric behavior similar to other langasites, it was found that a phase transition occurs at 3 T near the antiferromagnetic transition temperature.« less

A study of severe storm electricity via storm intercept

NASA Technical Reports Server (NTRS)

Arnold, Roy T.; Horsburgh, Steven D.; Rust, W. David; Burgess, Don

1985-01-01

Storm electricity data, radar data, and visual observations were used both to present a case study for a supercell thunderstorm that occurred in the Texas Panhandle on 19 June 1980 and to search for insight into how lightning to ground might be related to storm dynamics in the updraft/downdraft couplet in supercell storms. It was observed that two-thirds of the lightning ground-strike points in the developing and maturing stages of a supercell thunderstorm occurred within the region surrounding the wall cloud (a cloud feature often characteristic of a supercell updraft) and on the southern flank of the precipitation. Electrical activity in the 19 June 1980 storm was atypical in that it was a right-mover. Lightning to ground reached a peak rate of 18/min and intracloud flashes were as frequent as 176/min in the final stages of the storm's life.

Characteristics of flash initiations in a supercell cluster with tornadoes

NASA Astrophysics Data System (ADS)

Zheng, Dong; MacGorman, Donald R.

2016-01-01

Flash initiations within a supercell cluster during 10-11 May 2010 in Oklahoma were investigated based on observations from the Oklahoma Lightning Mapping Array and the Norman, Oklahoma, polarimetric radar (KOUN). The flash initiations at positions dominated by graupel, dry snow, small hail and crystals accounted for 44.3%, 44.1%, 8.0% and 3.0% of the total flashes, respectively. During the tornadic stage of the southern supercell in the cluster, flash initiations associated with graupel occupied the main body, the right flank and the forward flank of the supercell, while those associated with dry snow dominated the outskirts of the adjacent forward anvil, right anvil and rear anvil. The flash initiations associated with small hail were concentrated around the main updraft, particularly toward its front side. Highly dense flash initiations were located in the regions overlying the differential reflectivity (ZDR) arc and right anvil. The average initial height of the flashes decreased gradually from the rear to the front and from the right to the left flanks, while the height range over which initiations occurred reached a maximum at the front of the updraft. The flashes that were initiated in the adjacent forward anvils were largest on average, followed by those in the regions ahead of the updraft and near the ZDR arc. This study supports the concept of charge pockets and further deduces that the pockets in the right anvil are the most abundant and compact due to the frequent flash initiations, small-sized flashes and thin layers including flash initiations.

Charged dopants in neutral supercells through substitutional donor (acceptor): nitrogen donor charging of the nitrogen-vacancy center in diamond

NASA Astrophysics Data System (ADS)

Löfgren, Robin; Pawar, Ravinder; Öberg, Sven; Larsson, J. Andreas

2018-02-01

Charged defects are traditionally computed by adding (subtracting) electrons for negative (positive) impurities. When using periodic boundary conditions this results in artificially charged supercells that also require a compensating background charge of the opposite sign, which makes slab supercells problematic because of an arbitrary dependence on the vacuum thickness. In this work, we test the method of using neutral supercells through the use of a substitutional electron donor (acceptor) to describe charged systems. We use density functional theory (DFT) to compare the effects of charging the well-studied NV-center in diamond by a substitutional donor nitrogen. We investigate the influence of the donor-N on the NV-center properties as a function of the distance between them, and find that they converge toward those obtained when adding an electron. We analyze the spin density and conclude that the donor-N has a zero magnetic moment, and thus, will not be seen in electron spin resonance. We validate our DFT energies through comparison to GW simulations. Charging the NV-center with a substitutional donor-N enables accurate calculations of slabs, without the ambiguity of using charged supercells. Implantation of donor-N atoms opens up the possibility to engineer NV-centers with the desired charge state for future ICT and sensor applications.

Possibility of transforming the electronic structure of one species of graphene adatoms into that of another by application of gate voltage: First-principles calculations

NASA Astrophysics Data System (ADS)

Chan, Kevin T.; Lee, Hoonkyung; Cohen, Marvin L.

2011-10-01

Graphene provides many advantages for controlling the electronic structure of adatoms and other adsorbates via gating. Using the projected density of states and charge density obtained from first-principles density-functional periodic supercell calculations, we investigate the possibility of performing “alchemy” of adatoms on graphene, i.e., transforming the electronic structure of one species of adatom into that of another species by application of a gate voltage. Gating is modeled as a change in the number of electrons in the unit cell, with the inclusion of a compensating uniform background charge. Within this model and the generalized gradient approximation to the exchange-correlation functional, we find that such transformations are possible for K, Ca, and several transition-metal adatoms. Gate control of the occupation of the p states of In on graphene is also investigated. The validity of the supercell approximation with uniform compensating charge and the model for exchange and correlation is also discussed.

Vertical wind shear characteristics that promote supercell-to-MCS transitions

NASA Astrophysics Data System (ADS)

Peters, J. M.

2017-12-01

What causes supercells to transition into MCSs in some situations, but not others? To explore this question, I first examined observed environmental characteristics of supercell events when MCSs formed, and compared them to the analogous environmental characteristics of supercell events when MCSs did not form. During events when MCS growth occurred, 0-1 km (low-level) vertical wind shear was stronger and 0-10 km (deep-layer) vertical wind shear was weaker than the wind shear during events when MCS growth did not occur. Next, I used idealized simulations of supercell thunderstorms to understand the connections between low-level and deep-layer shear and MCS growth. Compared to simulations with strong deep-layer shear, the simulations with weak deep-layer shear had rain in the storm's forward-flank downdraft (FFD) that fell closer to the updraft, fell through storm-moistened air and evaporated less, and produced a more intense FFD. Compared to simulations with weak low-level shear, the simulations with stronger low-level shear showed enhanced northward low-level hydrometeor transport into the FFD. Environments with strong low-level shear and weak deep-layer shear therefore conspired to produce a storm with a more intense FFD cold pool, when compared to environments with weak low-level shear and/or strong deep-layer shear. This strong FFD periodically disrupted the supercells' mesocyclones, and favorably interacted with westerly wind shear to produce widespread linear convection initiation, which drove MCS growth. These results suggest that increasing low-level wind shear after dark - while commonly assumed to enhance tornado potential - may in fact drive MCS growth and reduce tornado potential, unless it is combined with sufficiently strong deep layer shear.

Chromatography of blood-clotting factors and serum proteins on columns of diatomaceous earth.

PubMed

MILSTONE, J H

1955-07-20

1. In batch adsorptions with prothrombin solutions, hyflo was the weakest adsorbent, standard super-cel intermediate, and filter-cel strongest. Of these three grades of diatomaceous earth, hyflo has the smallest surface area per gram and filter-cel the largest. In parallel breakthrough experiments, a column of standard super-cel had a capacity almost six times that of a hyflo column. 2. After partial removal of impurities by diatomaceous earth, prothrombin preparations contained less thrombokinase, were more stable, and displayed less tendency to form thrombin "spontaneously." Thrombokinase (or its precursor) was removed from a preparation of prothrombin by passage through a filter cake of standard super-cel. The specific activity of the prothrombin was increased; and 62 per cent of the activity was recovered. 3. Prothrombin was adsorbed from an ammonium sulfate solution at pH 5.26 by columns of hyflo or standard super-cel. When eluted by phosphate solutions, the protein moved down the columns more readily at higher pH and higher concentration of phosphate salts, within the pH range 5.0 to 6.6, and within the phosphate range 0.1 to 1.0 M. 4. Thrombin was adsorbed on a column of standard super-cel at pH 5.11. As successive eluents passed through the column, the thrombin emerged between two bands of impurities. The specific activity of the thrombin was raised; and 83 per cent of the activity was recovered. 5. With a column of standard super-cel, and with a series of eluents within the pH range 5.1 to 6.3, total serum proteins were separated into four major bands. About 94 per cent of the protein was recovered.

CHROMATOGRAPHY OF BLOOD-CLOTTING FACTORS AND SERUM PROTEINS ON COLUMNS OF DIATOMACEOUS EARTH

PubMed Central

Milstone, J. H.

1955-01-01

1. In batch adsorptions with prothrombin solutions, hyflo was the weakest adsorbent, standard super-cel intermediate, and filter-cel strongest. Of these three grades of diatomaceous earth, hyflo has the smallest surface area per gram and filter-cel the largest. In parallel breakthrough experiments, a column of standard super-cel had a capacity almost six times that of a hyflo column. 2. After partial removal of impurities by diatomaceous earth, prothrombin preparations contained less thrombokinase, were more stable, and displayed less tendency to form thrombin "spontaneously." Thrombokinase (or its precursor) was removed from a preparation of prothrombin by passage through a filter cake of standard super-cel. The specific activity of the prothrombin was increased; and 62 per cent of the activity was recovered. 3. Prothrombin was adsorbed from an ammonium sulfate solution at pH 5.26 by columns of hyflo or standard super-cel. When eluted by phosphate solutions, the protein moved down the columns more readily at higher pH and higher concentration of phosphate salts, within the pH range 5.0 to 6.6, and within the phosphate range 0.1 to 1.0 M. 4. Thrombin was adsorbed on a column of standard super-cel at pH 5.11. As successive eluents passed through the column, the thrombin emerged between two bands of impurities. The specific activity of the thrombin was raised; and 83 per cent of the activity was recovered. 5. With a column of standard super-cel, and with a series of eluents within the pH range 5.1 to 6.3, total serum proteins were separated into four major bands. About 94 per cent of the protein was recovered. PMID:13242761

Importance of elastic finite-size effects: Neutral defects in ionic compounds

DOE PAGES

Burr, P. A.; Cooper, M. W. D.

2017-09-15

Small system sizes are a well known source of error in DFT calculations, yet computational constraints frequently dictate the use of small supercells, often as small as 96 atoms in oxides and compound semiconductors. In ionic compounds, electrostatic finite size effects have been well characterised, but self-interaction of charge neutral defects is often discounted or assumed to follow an asymptotic behaviour and thus easily corrected with linear elastic theory. Here we show that elastic effect are also important in the description of defects in ionic compounds and can lead to qualitatively incorrect conclusions if inadequatly small supercells are used; moreover,more » the spurious self-interaction does not follow the behaviour predicted by linear elastic theory. Considering the exemplar cases of metal oxides with fluorite structure, we show that numerous previous studies, employing 96-atom supercells, misidentify the ground state structure of (charge neutral) Schottky defects. We show that the error is eliminated by employing larger cells (324, 768 and 1500 atoms), and careful analysis determines that elastic effects, not electrostatic, are responsible. The spurious self-interaction was also observed in non-oxide ionic compounds and irrespective of the computational method used, thereby resolving long standing discrepancies between DFT and force-field methods, previously attributed to the level of theory. The surprising magnitude of the elastic effects are a cautionary tale for defect calculations in ionic materials, particularly when employing computationally expensive methods (e.g. hybrid functionals) or when modelling large defect clusters. We propose two computationally practicable methods to test the magnitude of the elastic self-interaction in any ionic system. In commonly studies oxides, where electrostatic effects would be expected to be dominant, it is the elastic effects that dictate the need for larger supercells | greater than 96 atoms.« less

Importance of elastic finite-size effects: Neutral defects in ionic compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burr, P. A.; Cooper, M. W. D.

Small system sizes are a well known source of error in DFT calculations, yet computational constraints frequently dictate the use of small supercells, often as small as 96 atoms in oxides and compound semiconductors. In ionic compounds, electrostatic finite size effects have been well characterised, but self-interaction of charge neutral defects is often discounted or assumed to follow an asymptotic behaviour and thus easily corrected with linear elastic theory. Here we show that elastic effect are also important in the description of defects in ionic compounds and can lead to qualitatively incorrect conclusions if inadequatly small supercells are used; moreover,more » the spurious self-interaction does not follow the behaviour predicted by linear elastic theory. Considering the exemplar cases of metal oxides with fluorite structure, we show that numerous previous studies, employing 96-atom supercells, misidentify the ground state structure of (charge neutral) Schottky defects. We show that the error is eliminated by employing larger cells (324, 768 and 1500 atoms), and careful analysis determines that elastic effects, not electrostatic, are responsible. The spurious self-interaction was also observed in non-oxide ionic compounds and irrespective of the computational method used, thereby resolving long standing discrepancies between DFT and force-field methods, previously attributed to the level of theory. The surprising magnitude of the elastic effects are a cautionary tale for defect calculations in ionic materials, particularly when employing computationally expensive methods (e.g. hybrid functionals) or when modelling large defect clusters. We propose two computationally practicable methods to test the magnitude of the elastic self-interaction in any ionic system. In commonly studies oxides, where electrostatic effects would be expected to be dominant, it is the elastic effects that dictate the need for larger supercells | greater than 96 atoms.« less

Importance of elastic finite-size effects: Neutral defects in ionic compounds

NASA Astrophysics Data System (ADS)

Burr, P. A.; Cooper, M. W. D.

2017-09-01

Small system sizes are a well-known source of error in density functional theory (DFT) calculations, yet computational constraints frequently dictate the use of small supercells, often as small as 96 atoms in oxides and compound semiconductors. In ionic compounds, electrostatic finite-size effects have been well characterized, but self-interaction of charge-neutral defects is often discounted or assumed to follow an asymptotic behavior and thus easily corrected with linear elastic theory. Here we show that elastic effects are also important in the description of defects in ionic compounds and can lead to qualitatively incorrect conclusions if inadequately small supercells are used; moreover, the spurious self-interaction does not follow the behavior predicted by linear elastic theory. Considering the exemplar cases of metal oxides with fluorite structure, we show that numerous previous studies, employing 96-atom supercells, misidentify the ground-state structure of (charge-neutral) Schottky defects. We show that the error is eliminated by employing larger cells (324, 768, and 1500 atoms), and careful analysis determines that elastic, not electrostatic, effects are responsible. The spurious self-interaction was also observed in nonoxide ionic compounds irrespective of the computational method used, thereby resolving long-standing discrepancies between DFT and force-field methods, previously attributed to the level of theory. The surprising magnitude of the elastic effects is a cautionary tale for defect calculations in ionic materials, particularly when employing computationally expensive methods (e.g., hybrid functionals) or when modeling large defect clusters. We propose two computationally practicable methods to test the magnitude of the elastic self-interaction in any ionic system. In commonly studied oxides, where electrostatic effects would be expected to be dominant, it is the elastic effects that dictate the need for larger supercells: greater than 96 atoms.

The Electronic Properties of O-Doped Pure and Sulfur Vacancy-Defect Monolayer WS₂: A First-Principles Study.

PubMed

Wang, Weidong; Bai, Liwen; Yang, Chenguang; Fan, Kangqi; Xie, Yong; Li, Minglin

2018-01-31

Based on the density functional theory (DFT), the electronic properties of O-doped pure and sulfur vacancy-defect monolayer WS₂ are investigated by using the first-principles method. For the O-doped pure monolayer WS₂, four sizes (2 × 2 × 1, 3 × 3 × 1, 4 × 4 × 1 and 5 × 5 × 1) of supercell are discussed to probe the effects of O doping concentration on the electronic structure. For the 2 × 2 × 1 supercell with 12.5% O doping concentration, the band gap of O-doped pure WS₂ is reduced by 8.9% displaying an indirect band gap. The band gaps in 3 × 3 × 1 and 4 × 4 × 1 supercells are both opened to some extent, respectively, for 5.55% and 3.13% O doping concentrations, while the band gap in 5 × 5 × 1 supercell with 2.0% O doping concentration is quite close to that of the pure monolayer WS₂. Then, two typical point defects, including sulfur single-vacancy (V S ) and sulfur divacancy (V 2S ), are introduced to probe the influences of O doping on the electronic properties of WS₂ monolayers. The observations from DFT calculations show that O doping can broaden the band gap of monolayer WS₂ with V S defect to a certain degree, but weaken the band gap of monolayer WS₂ with V 2S defect. Doping O element into either pure or sulfur vacancy-defect monolayer WS₂ cannot change their band gaps significantly, however, it still can be regarded as a potential method to slightly tune the electronic properties of monolayer WS₂.

Spatial-temporal clustering of tornadoes

NASA Astrophysics Data System (ADS)

Malamud, Bruce D.; Turcotte, Donald L.; Brooks, Harold E.

2016-12-01

The standard measure of the intensity of a tornado is the Enhanced Fujita scale, which is based qualitatively on the damage caused by a tornado. An alternative measure of tornado intensity is the tornado path length, L. Here we examine the spatial-temporal clustering of severe tornadoes, which we define as having path lengths L ≥ 10 km. Of particular concern are tornado outbreaks, when a large number of severe tornadoes occur in a day in a restricted region. We apply a spatial-temporal clustering analysis developed for earthquakes. We take all pairs of severe tornadoes in observed and modelled outbreaks, and for each pair plot the spatial lag (distance between touchdown points) against the temporal lag (time between touchdown points). We apply our spatial-temporal lag methodology to the intense tornado outbreaks in the central United States on 26 and 27 April 2011, which resulted in over 300 fatalities and produced 109 severe (L ≥ 10 km) tornadoes. The patterns of spatial-temporal lag correlations that we obtain for the 2 days are strikingly different. On 26 April 2011, there were 45 severe tornadoes and our clustering analysis is dominated by a complex sequence of linear features. We associate the linear patterns with the tornadoes generated in either a single cell thunderstorm or a closely spaced cluster of single cell thunderstorms moving at a near-constant velocity. Our study of a derecho tornado outbreak of six severe tornadoes on 4 April 2011 along with modelled outbreak scenarios confirms this association. On 27 April 2011, there were 64 severe tornadoes and our clustering analysis is predominantly random with virtually no embedded linear patterns. We associate this pattern with a large number of interacting supercell thunderstorms generating tornadoes randomly in space and time. In order to better understand these associations, we also applied our approach to the Great Plains tornado outbreak of 3 May 1999. Careful studies by others have associated individual tornadoes with specified supercell thunderstorms. Our analysis of the 3 May 1999 tornado outbreak directly associated linear features in the largely random spatial-temporal analysis with several supercell thunderstorms, which we then confirmed using model scenarios of synthetic tornado outbreaks. We suggest that it may be possible to develop a semi-automated modelling of tornado touchdowns to match the type of observations made on the 3 May 1999 outbreak.

Spatial-Temporal Clustering of Tornadoes

NASA Astrophysics Data System (ADS)

Malamud, Bruce D.; Turcotte, Donald L.; Brooks, Harold E.

2017-04-01

The standard measure of the intensity of a tornado is the Enhanced Fujita scale, which is based qualitatively on the damage caused by a tornado. An alternative measure of tornado intensity is the tornado path length, L. Here we examine the spatial-temporal clustering of severe tornadoes, which we define as having path lengths L ≥ 10 km. Of particular concern are tornado outbreaks, when a large number of severe tornadoes occur in a day in a restricted region. We apply a spatial-temporal clustering analysis developed for earthquakes. We take all pairs of severe tornadoes in observed and modelled outbreaks, and for each pair plot the spatial lag (distance between touchdown points) against the temporal lag (time between touchdown points). We apply our spatial-temporal lag methodology to the intense tornado outbreaks in the central United States on 26 and 27 April 2011, which resulted in over 300 fatalities and produced 109 severe (L ≥ 10 km) tornadoes. The patterns of spatial-temporal lag correlations that we obtain for the 2 days are strikingly different. On 26 April 2011, there were 45 severe tornadoes and our clustering analysis is dominated by a complex sequence of linear features. We associate the linear patterns with the tornadoes generated in either a single cell thunderstorm or a closely spaced cluster of single cell thunderstorms moving at a near-constant velocity. Our study of a derecho tornado outbreak of six severe tornadoes on 4 April 2011 along with modelled outbreak scenarios confirms this association. On 27 April 2011, there were 64 severe tornadoes and our clustering analysis is predominantly random with virtually no embedded linear patterns. We associate this pattern with a large number of interacting supercell thunderstorms generating tornadoes randomly in space and time. In order to better understand these associations, we also applied our approach to the Great Plains tornado outbreak of 3 May 1999. Careful studies by others have associated individual tornadoes with specified supercell thunderstorms. Our analysis of the 3 May 1999 tornado outbreak directly associated linear features in the largely random spatial-temporal analysis with several supercell thunderstorms, which we then confirmed using model scenarios of synthetic tornado outbreaks. We suggest that it may be possible to develop a semi-automated modelling of tornado touchdowns to match the type of observations made on the 3 May 1999 outbreak.

Discriminating a deep gallium antisite defect from shallow acceptors in GaAs using supercell calculations

DOE PAGES

Schultz, Peter A.

2016-03-01

For the purposes of making reliable first-principles predictions of defect energies in semiconductors, it is crucial to distinguish between effective-mass-like defects, which cannot be treated accurately with existing supercell methods, and deep defects, for which density functional theory calculations can yield reliable predictions of defect energy levels. The gallium antisite defect GaAs is often associated with the 78/203 meV shallow double acceptor in Ga-rich gallium arsenide. Within a conceptual framework of level patterns, analyses of structure and spin stabilization can be used within a supercell approach to distinguish localized deep defect states from shallow acceptors such as B As. Thismore » systematic approach determines that the gallium antisite supercell results has signatures inconsistent with an effective mass state and cannot be the 78/203 shallow double acceptor. Lastly, the properties of the Ga antisite in GaAs are described, total energy calculations that explicitly map onto asymptotic discrete localized bulk states predict that the Ga antisite is a deep double acceptor and has at least one deep donor state.« less

The Severe Weather Outbreak of 10 November 2002: Lightning and Radar Analysis of Storms in the Deep South

NASA Technical Reports Server (NTRS)

Buechler, D. E.; McCaul, E. W., Jr.; Goodman, S. J.; Blakeslee, R. J.; Bailey, J. C.; Gatlin, P.

2004-01-01

On the afternoon and evening of 10 November 2002, the Midwest and Deep South were struck by a major outbreak of severe storms that produced some 80 tornadoes. In terms of number of tornadoes, this was the largest outbreak in the United States since November 1992. Some 32 of the tornadoes occurred in Tennessee, Mississippi, Alabama and Georgia, including several long-track killers. We use the North Alabama Lightning Mapping Array (LMA) and other data sources to perform a comprehensive analysis of the structure and evolution of the outbreak. Most of the Southern tornadoes occurred in isolated, fast-moving supercell storms that formed in warm, moist air ahead of a major cold front. Storms tended to form in lines parallel to storm cell motion, resulting in many communities being hit multiple times by severe storms that evening. Supercells in Tennessee produced numerous strong tornadoes with short to medium-length track paths, while the supercells further south produced several very long-track tornadoes. Radar data indicate that the Tennessee storms tended to split frequently, apparently limiting their ability to sustain long-lived tornadoes, while storms further south split at most one time. The differences between these storms appear to be related to the presence of stronger jetstream winds in Tennessee relative to those present in Mississippi, Alabama and Georgia. LMA-derived flash rates associated with most of the supercell storm cores were about 1-2 flashes per second. Rapid increases in lightning rates (or "jumps") occurred prior to tornado touchdown in many instances. Lightning "holes" (lightning-free regions associated with the echo-free vault) occurred in two of the Tennessee supercells. The complexity of the relationship between lightning and storm severity is revealed by the behavior of one Alabama supercell, which produced a peak flash rate of nearly 14 flashes per second, well after the end of its long-track tornado, while interacting and ultimately merging with a daughter supercell on its southwest flank. Close examination of this powerful storm indicates that its prodigious flash rate was the result of strong flash activity over an unusually large area, rather than a concentrated core of extremely high flash rate activity.

Cation disorder in MgX2O4 (X = Al, Ga, In) spinels from first principles

NASA Astrophysics Data System (ADS)

Jiang, Chao; Sickafus, Kurt E.; Stanek, Christopher R.; Rudin, Sven P.; Uberuaga, Blas P.

2012-07-01

We have performed first-principles density functional theory calculations to investigate the possible physical origins of the discrepancies between the existing theoretical and experimental studies on cation distribution in MgX2O4 (X = Al, Ga, In) spinel oxides. We show that for MgGa2O4 and MgIn2O4, it is crucial to consider the effects of lattice vibrations to achieve agreement between theory and experiment. For MgAl2O4, we find that neglecting short-range order effects in thermodynamic modeling can lead to significant underestimation of the degree of inversion. Furthermore, we demonstrate that the common practice of representing disordered structures by randomly exchanging atoms within a small periodic supercell can incur large computational error due to either insufficient statistical sampling or finite supercell size effects.

Models for Amorphous Calcium Carbonate

NASA Astrophysics Data System (ADS)

Sinha, Sourabh

Many species e.g. sea urchin form amorphous calcium carbonate (ACC) precursor phases that subsequently transform into crystalline CaCO3. It is certainly possible that the biogenic ACC might have more than 10 wt% Mg and ˜3 wt% of water. The structure of ACC and the mechanisms by which it transforms to crystalline phase are still poorly understood. In this dissertation our goal is to determine an atomic structure model that is consistent with diffraction and IR measurements of ACC. For this purpose a calcite supercell with 24 formula units, containing 120 atoms, was constructed. Various configurations with substitution of Ca by 6 Mg ions (6 wt.%) and insertion of 3-5 H 2O molecules (2.25-3.75 wt.%) in the interstitial positions of the supercell, were relaxed using a robust density function code VASP. The most noticeable effects were the tilts of CO3 groups and the distortion of Ca sub-lattice, especially in the hydrated case. The distributions of Ca-Ca nearest neighbor distance and CO3 tilts were extracted from various configurations. The same methods were also applied to aragonite. Sampling from the calculated distortion distributions, we built models for amorphous calcite/aragonite of size ˜ 1700 nm3 based on a multi-scale modeling scheme. We used these models to generate diffraction patterns and profiles with our diffraction code. We found that the induced distortions were not enough to generate a diffraction profile typical of an amorphous material. We then studied the diffraction profiles from several nano-crystallites as recent studies suggest that ACC might be a random array of nano-cryatallites. It was found that the generated diffraction profile from a nano-crystallite of size ˜ 2 nm3 is similar to that from the ACC.

Analyses and forecasts of a tornadic supercell outbreak using a 3DVAR system ensemble

NASA Astrophysics Data System (ADS)

Zhuang, Zhaorong; Yussouf, Nusrat; Gao, Jidong

2016-05-01

As part of NOAA's "Warn-On-Forecast" initiative, a convective-scale data assimilation and prediction system was developed using the WRF-ARW model and ARPS 3DVAR data assimilation technique. The system was then evaluated using retrospective short-range ensemble analyses and probabilistic forecasts of the tornadic supercell outbreak event that occurred on 24 May 2011 in Oklahoma, USA. A 36-member multi-physics ensemble system provided the initial and boundary conditions for a 3-km convective-scale ensemble system. Radial velocity and reflectivity observations from four WSR-88Ds were assimilated into the ensemble using the ARPS 3DVAR technique. Five data assimilation and forecast experiments were conducted to evaluate the sensitivity of the system to data assimilation frequencies, in-cloud temperature adjustment schemes, and fixed- and mixed-microphysics ensembles. The results indicated that the experiment with 5-min assimilation frequency quickly built up the storm and produced a more accurate analysis compared with the 10-min assimilation frequency experiment. The predicted vertical vorticity from the moist-adiabatic in-cloud temperature adjustment scheme was larger in magnitude than that from the latent heat scheme. Cycled data assimilation yielded good forecasts, where the ensemble probability of high vertical vorticity matched reasonably well with the observed tornado damage path. Overall, the results of the study suggest that the 3DVAR analysis and forecast system can provide reasonable forecasts of tornadic supercell storms.

Ab initio elastic tensor of cubic Ti0.5Al0.5N alloys: Dependence of elastic constants on size and shape of the supercell model and their convergence

NASA Astrophysics Data System (ADS)

Tasnádi, Ferenc; Odén, M.; Abrikosov, Igor A.

2012-04-01

In this study we discuss the performance of the special quasirandom structure (SQS) method in predicting the elastic properties of B1 (rocksalt) Ti0.5Al0.5N alloy. We use a symmetry-based projection technique, which gives the closest cubic approximate of the elastic tensor and allows us to align the SQSs of different shapes and sizes for a comparison in modeling elastic tensors. We show that the derived closest cubic approximate of the elastic tensor converges faster with respect to SQS size than the elastic tensor itself. That establishes a less demanding computational strategy to achieve convergence for the elastic constants. We determine the cubic elastic constants (Cij) and Zener's type elastic anisotropy (A) of Ti0.5Al0.5N. Optimal supercells, which capture accurately both the configurational disorder and cubic symmetry of elastic tensor, result in C11=447 GPa, C12=158 GPa, and C44=203 GPa with 3% of error and A=1.40 with 6% of error. In addition, we establish the general importance of selecting proper SQS with symmetry arguments to reliably model elasticity of alloys. We suggest the calculation of nine elastic tensor elements: C11, C22, C33, C12, C13, C23, C44, C55, and C66, to analyze the performance of SQSs and predict elastic constants of cubic alloys. The described methodology is general enough to be extended for alloys with other symmetry at arbitrary composition.

Incommensurate crystal supercell and polarization flop observed in the magnetoelectric ilmenite MnTi O 3

DOE PAGES

Silverstein, Harlyn J.; Skoropata, Elizabeth; Sarte, Paul M.; ...

2016-02-19

In the last few years the magnetoelectric behavior of MnTiO 3 has been observed even though its been studied for many decades. We use neutron scattering on two separately grown single crystals and two powder samples to show the presence of a supercell that breaks R (3) over bar symmetry. We also present the temperature and field dependence of the dielectric constant and pyroelectric current and show evidence of nonzero off-diagonal magnetoelectric tensor elements (forbidden by R (3) over bar symmetry) followed by a polarization flop accompanying the spin flop transition at mu H-0(SF) = 6.5T. Mossbauer spectroscopy on MnTiOmore » 3 gently doped with Fe-57 was used to help shed light on the impact of the supercell on the observed behavior. Moreover, the full supercell structure could not be solved at this time due to a lack of visible reflections, the full scope of the results presented here suggest that the role of local spin-lattice coupling in the magnetoelectric properties of MnTiO 3 is likely more important than previously thought.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Plessow, Philipp N.; Bajdich, Michal; Greene, Joshua

The formation of thin oxide films on metal supports is an important phenomenon, especially in the context of strong metal support interaction (SMSI). Computational predictions of the stability of these films are hampered by their structural complexity and a varying lattice mismatch with different supports. In this study, we report a large combination of supports and ultrathin oxide films studied with density functional theory (DFT). Trends in stability are investigated through a descriptor-based analysis. Since the studied films are bound to the support exclusively through metal–metal interaction, the adsorption energy of the oxide-constituting metal atom can be expected to bemore » a reasonable descriptor for the stability of the overlayers. If the same supercell is used for all supports, the overlayers experience different amounts of stress. Using supercells with small lattice mismatch for each system leads to significantly improved scaling relations for the stability of the overlayers. Finally, this approach works well for the studied systems and therefore allows the descriptor-based exploration of the thermodynamic stability of supported thin oxide layers.« less

Density functional theory calculations of magnetocrystalline anisotropy energies for (Fe(1-x)Co(x))(2)B.

PubMed

Däne, Markus; Kim, Soo Kyung; Surh, Michael P; Åberg, Daniel; Benedict, Lorin X

2015-07-08

We present and discuss density functional theory calculations of magnetic properties of the family of ferromagnetic compounds, (Fe(1-x)Co(x))(2)B, focusing specifically on the magnetocrystalline anisotropy energy (MAE). Using periodic supercells of various sizes (up to 96 atoms), it is shown that the general qualitative features of the composition dependence of the MAE is in agreement with experimental findings, while our predicted magnitudes are larger than those of experiment. We find that the use of small supercells (6 and 12-atom) favors larger MAE values relative to a statistical sample of configurations constructed with 96-atom supercells. The effect of lattice relaxations is shown to be small. Calculations of the Curie temperature for this alloy are also presented.

High Ice Water Concentrations in the 19 August 2015 Coastal Mesoconvective System

NASA Technical Reports Server (NTRS)

Proctor, Fred H.; Harrah, Steven; Switzer, George F.; Strickland, Justin K.; Hunt, Patricia J.

2017-01-01

During August 2015, NASA's DC-8 research aircraft was flown into High Ice Water Content (HIWC) events as part of a three-week campaign to collect airborne radar data and to obtain measurements from microphysical probes. Goals for this flight campaign included improved characterization of HIWC events, especially from an airborne radar perspective. This paper focuses on one of the flight days, in which a coastal mesoscale convective system (MCS) was investigated for HIWC conditions. The system appears to have been maintained by bands of convection flowing in from the Gulf of Mexico. These convective bands were capped by a large cloud canopy, which masks the underlying structure if viewed from an infrared sensing satellite. The DC-8 was equipped with an IsoKinetic Probe that measured ice concentrations of up to 2.3 g m(exp -3) within the cloud canopy of this system. Sustained measurements of ice crystals with concentrations exceeding 1 g m(exp -3) were encountered for up to ten minutes of flight time. Airborne Radar reflectivity factors were found to be weak within these regions of high ice water concentrations, suggesting that Radar detection of HIWC would be a challenging endeavor. This case is then investigated using a three-dimensional numerical cloud model. Profiles of ice water concentrations and radar reflectivity factor demonstrate similar magnitudes and scales between the flight measurements and model simulation. Also discussed are recent modifications to the numerical model's ice-microphysics that are based on measurements during the flight campaign. The numerical model and its updated ice-microphysics are further validated with a simulation of a well-known case of a supercell hailstorm measured during the Cooperative Convective Precipitation Experiment. Differences in HIWC between the continental supercell and the coastal MCS are discussed.

Supercell and tornado roles

Science.gov Websites

where C is the storm motion vector, and k is the unit vector in the vertical (Davies-Jones et al. 1990 mutually interacting perspectives, each addressing different aspects of the supercell storms most directly marked by low clouds, extending to the left. Photograph © 2005 C. Doswell 4. Developing a conceptual

Doppler Radar and Cloud-to-Ground Lightning Observations of a Severe Outbreak of Tropical Cyclone Tornadoes

NASA Technical Reports Server (NTRS)

McCaul, Eugene W., Jr.; Buechler, Dennis; Cammarata, Michael; Arnold, James E. (Technical Monitor)

2002-01-01

Data from a single WSR-88D Doppler radar and the National Lightning Detection Network are used to examine the characteristics of the convective storms that produced a severe tornado outbreak within Tropical Storm Beryl's remnants on 16 August 1994. Comparison of the radar data with reports of tornadoes suggests that only 12 cells produced the 29 tornadoes that were documented in Georgia and the Carolinas on that date. Six of these cells spawned multiple tornadoes, and the radar data confirm the presence of miniature supercells. One of the cells was identifiable on radar for 11 hours, spawning tornadoes over a time period spanning approximately 6.5 hours. Time-height analyses of the three strongest supercells are presented in order to document storm kinematic structure and evolution. These Beryl mini-supercells were comparable in radar-observed intensity but much more persistent than other tropical cyclone-spawned tornadic cells documented thus far with Doppler radars. Cloud-to-ground lightning data are also examined for all the tornadic cells in this severe swarm-type tornado outbreak. These data show many of the characteristics of previously reported heavy-precipitation supercells. Lightning rates were weak to moderate, even in the more intense supercells, and in all the storms the lightning flashes were almost entirely negative in polarity. No lightning at all was detected in some of the single-tornado storms. In the stronger cells, there is some evidence that lightning rates can decrease during tornadogenesis, as has been documented before in some midlatitude tornadic storms. A number of the storms spawned tornadoes just after producing their final cloud-to-ground lightning flashes. These findings suggest possible benefits from implementation of observing systems capable of monitoring intracloud as well as cloud-to-ground lightning activity.

Properties of single-layer graphene with supercell doped by one defect only

NASA Astrophysics Data System (ADS)

Wang, Zongguo; Qin, Shaojing; Wang, Chuilin

2017-10-01

Graphene has vast promising applications in nanoelectronics and spintronics because of its unique magnetic and electronic properties. Making use of an ab initio spin-polarized density functional theory, implemented by the method of the Heyd-Scuseria-Ernzerhof 06 (HSE06) hybrid functional, the properties of various defect dopants in a supercell of a semi-metal monolayer graphene were investigated. We found from our calculation that introducing one defect dopant in a supercell would break the spin sublattice symmetry, and will induce a magnetic state at some appropriate doping concentrations. This paper systematically analyzes the magnetic effects of three types of defects on graphene, that is, vacancy, substitutional dopant and adatoms. Different types of defects will induce various new properties in graphene. The energies and electronic properties of these three types of defects were also calculated.

Tornadogensis within Hurricanes Based on the Orientation of the Rainband to the Coast after Landfall

NASA Astrophysics Data System (ADS)

Etten-Bohm, M.

2015-12-01

The focus of this study is to investigate the development of tornadoes within the rainband of a hurricane for various orientations of the rainband when a hurricane makes landfall. The rainband of a hurricane is a common area where tornadogenesis is found depending on the size, intensity, and orientation of the rain band when the storm makes landfall. As a hurricane approaches a coast line, land-surface roughness contributes to surface friction, which can contribute in tornadogenesis. The orientation of the rainband may play a part in the type of supercells that are formed in that rainband and the number and intensity of the tornadoes produced. This study will investigate if the orientation of the rainband leads to the direction in which the supercells rotate, whether clockwise or counter-clockwise, and the scale and intensity of the tornadoes produced.

Broadband high-efficiency half-wave plate: a supercell-based plasmonic metasurface approach.

PubMed

Ding, Fei; Wang, Zhuoxian; He, Sailing; Shalaev, Vladimir M; Kildishev, Alexander V

2015-04-28

We design, fabricate, and experimentally demonstrate an ultrathin, broadband half-wave plate in the near-infrared range using a plasmonic metasurface. The simulated results show that the linear polarization conversion efficiency is over 97% with over 90% reflectance across an 800 nm bandwidth. Moreover, simulated and experimental results indicate that such broadband and high-efficiency performance is also sustained over a wide range of incident angles. To further obtain a background-free half-wave plate, we arrange such a plate as a periodic array of integrated supercells made of several plasmonic antennas with high linear polarization conversion efficiency, consequently achieving a reflection-phase gradient for the cross-polarized beam. In this design, the anomalous (cross-polarized) and the normal (copolarized) reflected beams become spatially separated, hence enabling highly efficient and robust, background-free polarization conversion along with broadband operation. Our results provide strategies for creating compact, integrated, and high-performance plasmonic circuits and devices.

Internal protein motions in molecular-dynamics simulations of Bragg and diffuse X-ray scattering.

PubMed

Wall, Michael E

2018-03-01

Molecular-dynamics (MD) simulations of Bragg and diffuse X-ray scattering provide a means of obtaining experimentally validated models of protein conformational ensembles. This paper shows that compared with a single periodic unit-cell model, the accuracy of simulating diffuse scattering is increased when the crystal is modeled as a periodic supercell consisting of a 2 × 2 × 2 layout of eight unit cells. The MD simulations capture the general dependence of correlations on the separation of atoms. There is substantial agreement between the simulated Bragg reflections and the crystal structure; there are local deviations, however, indicating both the limitation of using a single structure to model disordered regions of the protein and local deviations of the average structure away from the crystal structure. Although it was anticipated that a simulation of longer duration might be required to achieve maximal agreement of the diffuse scattering calculation with the data using the supercell model, only a microsecond is required, the same as for the unit cell. Rigid protein motions only account for a minority fraction of the variation in atom positions from the simulation. The results indicate that protein crystal dynamics may be dominated by internal motions rather than packing interactions, and that MD simulations can be combined with Bragg and diffuse X-ray scattering to model the protein conformational ensemble.

Internal protein motions in molecular-dynamics simulations of Bragg and diffuse X-ray scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wall, Michael E.

Molecular-dynamics (MD) simulations of Bragg and diffuse X-ray scattering provide a means of obtaining experimentally validated models of protein conformational ensembles. This paper shows that compared with a single periodic unit-cell model, the accuracy of simulating diffuse scattering is increased when the crystal is modeled as a periodic supercell consisting of a 2 × 2 × 2 layout of eight unit cells. The MD simulations capture the general dependence of correlations on the separation of atoms. There is substantial agreement between the simulated Bragg reflections and the crystal structure; there are local deviations, however, indicating both the limitation of using a single structuremore » to model disordered regions of the protein and local deviations of the average structure away from the crystal structure. Although it was anticipated that a simulation of longer duration might be required to achieve maximal agreement of the diffuse scattering calculation with the data using the supercell model, only a microsecond is required, the same as for the unit cell. Rigid protein motions only account for a minority fraction of the variation in atom positions from the simulation. The results indicate that protein crystal dynamics may be dominated by internal motions rather than packing interactions, and that MD simulations can be combined with Bragg and diffuse X-ray scattering to model the protein conformational ensemble.« less

Internal protein motions in molecular-dynamics simulations of Bragg and diffuse X-ray scattering

DOE PAGES

Wall, Michael E.

2018-01-25

Molecular-dynamics (MD) simulations of Bragg and diffuse X-ray scattering provide a means of obtaining experimentally validated models of protein conformational ensembles. This paper shows that compared with a single periodic unit-cell model, the accuracy of simulating diffuse scattering is increased when the crystal is modeled as a periodic supercell consisting of a 2 × 2 × 2 layout of eight unit cells. The MD simulations capture the general dependence of correlations on the separation of atoms. There is substantial agreement between the simulated Bragg reflections and the crystal structure; there are local deviations, however, indicating both the limitation of using a single structuremore » to model disordered regions of the protein and local deviations of the average structure away from the crystal structure. Although it was anticipated that a simulation of longer duration might be required to achieve maximal agreement of the diffuse scattering calculation with the data using the supercell model, only a microsecond is required, the same as for the unit cell. Rigid protein motions only account for a minority fraction of the variation in atom positions from the simulation. The results indicate that protein crystal dynamics may be dominated by internal motions rather than packing interactions, and that MD simulations can be combined with Bragg and diffuse X-ray scattering to model the protein conformational ensemble.« less

The severe hailstorm in Germany on 28 July 2013: Characteristics and meteorological conditions

NASA Astrophysics Data System (ADS)

Kunz, Michael; Blahak, Ulrich; Handwerker, Jan; Schmidberger, Manuel; Mohr, Susanna; Jürgen Punge, Heinz; Fluck, Elody; Mühr, Bernhard

2015-04-01

At the end of July 2013, a series of violent thunderstorms with large hail, severe gusts and heavy rain affected several parts of Germany. These storms were triggered by pre-frontal convergence zones that formed within unstable air masses ahead of a low pressure system named Andreas. They marked the end of a short, but intense heat wave with temperatures up to 38°C. On 28 July, two supercell thunderstorms formed in the Rhine valley upstream of the Black Forest Mountains and moved almost parallel over the Swabian Jura and Bavaria. While the northern cell was weaker, the southern cell substantially intensified in the first hours and created hailstones with diameters of up to 8 cm. The hail fell mainly over a heavily populated region between the cities of Reutlingen and Tübingen with a high concentration of exposed assets. The track of that supercell ended in the north of Czech Republic and had a length of 500 km. Approximately 80,000 buildings were severely damaged by this major hailstorm. In total, insured loss was estimated to amount around 2 bn EURO, which is even higher than that related to the June flood in Germany in the same year. In this paper we investigate the temporal evolution and the characteristics of the most damaging supercell on 28 July by combining different data from remote sensing instruments such as radar, satellite, and lightning detection systems with ground-based observations and reports from eye-witnesses and a crop insurance company. Additional simulations with the Consortium for Small Scale Modelling COSMO-DE model with different setups reveal the important role of the cold pool for the triggering of the most severe hail cell. It will be shown that a major problem for simulating the storm was its initiation, while, once triggered artificially by 'warm bubbles', its track could be simulated rather well over several hours. Moreover, the operational COSMO version has some problems to simulate the observed reflectivity structure of the hailstorm, while a two-moment microphysical scheme yields results in very good agreement to the observations. Finally, a historical context is provided by comparing that event with other severe hailstorms that occurred over recent decades in Germany.

Phonon structures of GaN-based random semiconductor alloys

NASA Astrophysics Data System (ADS)

Zhou, Mei; Chen, Xiaobin; Li, Gang; Zheng, Fawei; Zhang, Ping

2017-12-01

Accurate modeling of thermal properties is strikingly important for developing next-generation electronics with high performance. Many thermal properties are closely related to phonon dispersions, such as sound velocity. However, random substituted semiconductor alloys AxB1-x usually lack translational symmetry, and simulation with periodic boundary conditions often requires large supercells, which makes phonon dispersion highly folded and hardly comparable with experimental results. Here, we adopt a large supercell with randomly distributed A and B atoms to investigate substitution effect on the phonon dispersions of semiconductor alloys systematically by using phonon unfolding method [F. Zheng, P. Zhang, Comput. Mater. Sci. 125, 218 (2016)]. The results reveal the extent to which phonon band characteristics in (In,Ga)N and Ga(N,P) are preserved or lost at different compositions and q points. Generally, most characteristics of phonon dispersions can be preserved with indium substitution of gallium in GaN, while substitution of nitrogen with phosphorus strongly perturbs the phonon dispersion of GaN, showing a rapid disintegration of the Bloch characteristics of optical modes and introducing localized impurity modes. In addition, the sound velocities of both (In,Ga)N and Ga(N,P) display a nearly linear behavior as a function of substitution compositions. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjb/e2017-80481-0.

Macroscopic elastic properties of textured ZrN-AlN polycrystalline aggregates: From ab initio calculations to grain-scale interactions

NASA Astrophysics Data System (ADS)

Holec, D.; Tasnádi, F.; Wagner, P.; Friák, M.; Neugebauer, J.; Mayrhofer, P. H.; Keckes, J.

2014-11-01

Despite the fast development of computational material modeling, the theoretical description of macroscopic elastic properties of textured polycrystalline aggregates starting from basic principles remains a challenging task. In this study we use a supercell-based approach to obtain the elastic properties of a random solid solution cubic Zr1 -xAlxN system as a function of the metallic sublattice composition and texture descriptors. The employed special quasirandom structures are optimized not only with respect to short-range-order parameters, but also to make the three cubic directions [1 0 0 ] , [0 1 0 ] , and [0 0 1 ] as similar as possible. In this way, only a small spread of elastic constant tensor components is achieved and an optimum trade-off between modeling of chemical disorder and computational limits regarding the supercell size and calculational time is proposed. The single-crystal elastic constants are shown to vary smoothly with composition, yielding x ≈0.5 an alloy constitution with an almost isotropic response. Consequently, polycrystals with this composition are suggested to have Young's modulus independent of the actual microstructure. This is indeed confirmed by explicit calculations of polycrystal elastic properties, both within the isotropic aggregate limit and with fiber textures with various orientations and sharpness. It turns out that for low AlN mole fractions, the spread of the possible Young's modulus data caused by the texture variation can be larger than 100 GPa. Consequently, our discussion of Young's modulus data of cubic Zr1 -xAlxN contains also the evaluation of the texture typical for thin films.

Trends in the thermodynamic stability of ultrathin supported oxide films

DOE PAGES

Plessow, Philipp N.; Bajdich, Michal; Greene, Joshua; ...

2016-05-05

The formation of thin oxide films on metal supports is an important phenomenon, especially in the context of strong metal support interaction (SMSI). Computational predictions of the stability of these films are hampered by their structural complexity and a varying lattice mismatch with different supports. In this study, we report a large combination of supports and ultrathin oxide films studied with density functional theory (DFT). Trends in stability are investigated through a descriptor-based analysis. Since the studied films are bound to the support exclusively through metal–metal interaction, the adsorption energy of the oxide-constituting metal atom can be expected to bemore » a reasonable descriptor for the stability of the overlayers. If the same supercell is used for all supports, the overlayers experience different amounts of stress. Using supercells with small lattice mismatch for each system leads to significantly improved scaling relations for the stability of the overlayers. Finally, this approach works well for the studied systems and therefore allows the descriptor-based exploration of the thermodynamic stability of supported thin oxide layers.« less

Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept

NASA Astrophysics Data System (ADS)

Chibani, Wael; Ren, Xinguo; Scheffler, Matthias; Rinke, Patrick

2016-04-01

We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here a unit cell or a supercell) with advanced electronic structure methods, that are computationally too expensive for periodic systems. The rest of the periodic system is treated with computationally less demanding approaches, e.g., Kohn-Sham density-functional theory, in a self-consistent manner. Our scheme is based on the concept of dynamical mean-field theory formulated in terms of Green's functions. Our real-space dynamical mean-field embedding scheme features two nested Dyson equations, one for the embedded cluster and another for the periodic surrounding. The total energy is computed from the resulting Green's functions. The performance of our scheme is demonstrated by treating the embedded region with hybrid functionals and many-body perturbation theory in the GW approach for simple bulk systems. The total energy and the density of states converge rapidly with respect to the computational parameters and approach their bulk limit with increasing cluster (i.e., computational supercell) size.

Local lattice distortion in high-entropy alloys

NASA Astrophysics Data System (ADS)

Song, Hongquan; Tian, Fuyang; Hu, Qing-Miao; Vitos, Levente; Wang, Yandong; Shen, Jiang; Chen, Nanxian

2017-07-01

The severe local lattice distortion, induced mainly by the large atomic size mismatch of the alloy components, is one of the four core effects responsible for the unprecedented mechanical behaviors of high-entropy alloys (HEAs). In this work, we propose a supercell model, in which every lattice site has similar local atomic environment, to describe the random distributions of the atomic species in HEAs. Using these supercells in combination with ab initio calculations, we investigate the local lattice distortion of refractory HEAs with body-centered-cubic structure and 3 d HEAs with face-centered-cubic structure. Our results demonstrate that the local lattice distortion of the refractory HEAs is much more significant than that of the 3 d HEAs. We show that the atomic size mismatch evaluated with the empirical atomic radii is not accurate enough to describe the local lattice distortion. Both the lattice distortion energy and the mixing entropy contribute significantly to the thermodynamic stability of HEAs. However the local lattice distortion has negligible effect on the equilibrium lattice parameter and bulk modulus.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schultz, Peter A.

For the purposes of making reliable first-principles predictions of defect energies in semiconductors, it is crucial to distinguish between effective-mass-like defects, which cannot be treated accurately with existing supercell methods, and deep defects, for which density functional theory calculations can yield reliable predictions of defect energy levels. The gallium antisite defect GaAs is often associated with the 78/203 meV shallow double acceptor in Ga-rich gallium arsenide. Within a conceptual framework of level patterns, analyses of structure and spin stabilization can be used within a supercell approach to distinguish localized deep defect states from shallow acceptors such as B As. Thismore » systematic approach determines that the gallium antisite supercell results has signatures inconsistent with an effective mass state and cannot be the 78/203 shallow double acceptor. Lastly, the properties of the Ga antisite in GaAs are described, total energy calculations that explicitly map onto asymptotic discrete localized bulk states predict that the Ga antisite is a deep double acceptor and has at least one deep donor state.« less

Spin asymmetric band gap opening in graphene by Fe adsorption

NASA Astrophysics Data System (ADS)

del Castillo, E.; Cargnoni, F.; Achilli, S.; Tantardini, G. F.; Trioni, M. I.

2015-04-01

The adsorption of Fe atom on graphene is studied by first-principles Density Functional Theory. The structural, electronic, and magnetic properties are analyzed at different coverages, all preserving C6v symmetry for the Fe adatom. We observed that binding energies, magnetic moments, and adsorption distances rapidly converge as the size of the supercell increases. Among the considered supercells, those constituted by 3n graphene unit cells show a very peculiar behavior: the adsorption of a Fe atom induces the opening of a spin-dependent gap in the band structure. In particular, the gap amounts to tenths of eV in the majority spin component, while in the minority one it has a width of about 1 eV for the 3 × 3 supercell and remains significant even at very low coverages (0.25 eV for θ ≃ 2%). The charge redistribution upon Fe adsorption has also been analyzed according to state of the art formalisms indicating an appreciable charge transfer from Fe to the graphene layer.

X-ray absorption near edge structure/electron energy loss near edge structure calculation using the supercell orthogonalized linear combination of atomic orbitals method

NASA Astrophysics Data System (ADS)

Ching, Wai-Yim; Rulis, Paul

2009-03-01

Over the last eight years, a large number of x-ray absorption near edge structure (XANES) and/or electron energy loss near edge structure (ELNES) spectroscopic calculations for complex oxides and nitrides have been performed using the supercell-OLCAO (orthogonalized linear combination of atomic orbitals) method, obtaining results in very good agreement with experiments. The method takes into account the core-hole effect and includes the dipole matrix elements calculated from ab initio wavefunctions. In this paper, we describe the method in considerable detail, emphasizing the special advantages of this method for large complex systems. Selected results are reviewed and several hitherto unpublished results are also presented. These include the Y K edge of Y ions segregated to the core of a Σ31 grain boundary in alumina, O K edges of water molecules, C K edges in different types of single walled carbon nanotubes, and the Co K edge in the cyanocobalamin (vitamin B12) molecule. On the basis of these results, it is argued that the interpretation of specific features of the calculated XANES/ELNES edges is not simple for complex material systems because of the delocalized nature of the conduction band states. The long-standing notion of the 'fingerprinting' technique for spectral interpretation of experimental data is not tenable. A better approach is to fully characterize the structure under study, using either crystalline data or accurate ab initio modeling. Comparison between calculated XANES/ELNES spectra and available measurements enables us to ascertain the validity of the modeled structure. For complex crystals or structures, it is necessary to use the weighted sum of the spectra from structurally nonequivalent sites for comparison with the measured data. Future application of the supercell-OLCAO method to complex biomolecular systems is also discussed.

Ab initio calculations of the concentration dependent band gap reduction in dilute nitrides

NASA Astrophysics Data System (ADS)

Rosenow, Phil; Bannow, Lars C.; Fischer, Eric W.; Stolz, Wolfgang; Volz, Kerstin; Koch, Stephan W.; Tonner, Ralf

2018-02-01

While being of persistent interest for the integration of lattice-matched laser devices with silicon circuits, the electronic structure of dilute nitride III/V-semiconductors has presented a challenge to ab initio computational approaches. The origin of the computational problems is the strong distortion exerted by the N atoms on most host materials. Here, these issues are resolved by combining density functional theory calculations based on the meta-GGA functional presented by Tran and Blaha (TB09) with a supercell approach for the dilute nitride Ga(NAs). Exploring the requirements posed to supercells, it is shown that the distortion field of a single N atom must be allowed to decrease so far that it does not overlap with its periodic images. This also prevents spurious electronic interactions between translational symmetric atoms, allowing us to compute band gaps in very good agreement with experimentally derived reference values. In addition to existing approaches, these results offer a promising ab initio avenue to the electronic structure of dilute nitride semiconductor compounds.

Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells

NASA Astrophysics Data System (ADS)

Lloyd-Williams, Jonathan; Monserrat, Bartomeu

Quantities derived from electron-phonon coupling matrix elements require a fine sampling of the vibrational Brillouin zone. Converged results are typically not obtainable using the direct method, in which a perturbation is frozen into the system and the total energy derivatives are calculated using a finite difference approach, because the size of simulation cell needed is prohibitively large. We show that it is possible to determine the response of a periodic system to a perturbation characterized by a wave vector with reduced fractional coordinates (m1 /n1 ,m2 /n2 ,m3 /n3) using a supercell containing a number of primitive cells equal to the least common multiple of n1, n2, and n3. This is accomplished by utilizing supercell matrices containing nonzero off-diagonal elements. We present the results of electron-phonon coupling calculations using the direct method to sample the vibrational Brillouin zone with grids of unprecedented size for a range of systems, including the canonical example of diamond. We also demonstrate that the use of nondiagonal supercells reduces by over an order of magnitude the computational cost of obtaining converged vibrational densities of states and phonon dispersion curves. J.L.-W. is supported by the Engineering and Physical Sciences Research Council (EPSRC). B.M. is supported by Robinson College, Cambridge, and the Cambridge Philosophical Society. This work was supported by EPSRC Grants EP/J017639/1 and EP/K013564/1.

Local environment effects in the magnetic properties and electronic structure of disordered FePt

NASA Astrophysics Data System (ADS)

Khan, Saleem Ayaz; Minár, Ján; Ebert, Hubert; Blaha, Peter; Šipr, Ondřej

2017-01-01

Local aspects of magnetism of disordered FePt are investigated by ab initio fully relativistic full-potential calculations, employing the supercell approach and the coherent potential approximation (CPA). The focus is on trends of the spin and orbital magnetic moments with chemical composition and with bond lengths around the Fe and Pt atoms. A small but distinct difference between average magnetic moments obtained when using the supercells and when relying on the CPA is identified and linked to the neglect of the Madelung potential in the CPA.

An Observational Study on Quantifying the Distance of Supercell-Boundary Interaction in the Great Plains

NASA Astrophysics Data System (ADS)

Magee, Kathleen Marie

Several case studies and numerical simulations have confirmed that baroclinic boundaries provide enhanced horizontal and vertical vorticity, wind shear, helicity, and moisture that induce stronger updrafts, higher reflectivity, and stronger low-level rotation in supercells. However, the distance at which a boundary will provide such enhancement is less well-defined. Previous studies have identified distances ranging from 5 km to 200 km, and only focused on tornadogenesis rather than all forms of severe weather. To better aid short-term forecasts, the actual distances at which supercells produce severe weather in proximity to a boundary needs to be assessed. In this study, the distance between a large number of supercells and nearby surface boundaries (including warm fronts, stationary fronts, and outflow boundaries) is measured throughout the lifetime of each storm; the distance at which associated reports of large hail, strong winds, and tornadoes is also collected. Data is gathered from SPC storm reports, WPC surface analyses, ASOS archives, and NCDC radar archives. The Integrated Data Viewer (IDV) from Unidata is used to analyze the distance of the supercell from the boundary every twenty minutes. These distances are then used to interpolate the distance at which severe and significantly severe reports occurred; reports are grouped by severe type (tornado, hail, or wind), then by boundary type (warm front, stationary front, or outflow). Using these distributions, the range from the boundary at which each type of severe weather is produced is identified per boundary type to assist forecasters. Overall, the range at which tornadoes are more likely to be produced is generally closer to the boundary than hail and wind reports for all three boundary types, likely owing to the enhanced helicity present near a boundary. Statistical analyses are used to assess the sensitivity of report distributions to report type, boundary type, distance from the boundary, and boundary strength. The distance of different report types near the same boundary surprisingly did not test as statistically different, except for warm fronts; however, when comparing the distances of the same report type associated with different boundaries, statistically significant differences were found for different boundaries in which different report types are maximally produced. Temperature gradients are not as statistically different between boundaries, but the temperature gradient within the same boundary is statistically significant for the occurrence of tornadoes vs. hail. Additional analyses were conducted to complement the distributions of severe report distances. Previous research has demonstrated that the angle at which supercells interact with boundaries impacts tornado production; in the present dataset, supercells interacting at an angle less than 45° are not only more likely to produce tornadoes, but also more likely to produce significantly severe tornadoes. Additionally, other studies have suggested that the temperature gradient of a boundary is of minimal importance with regards to tornado production. Interestingly, the tornadoes in this study were associated with stronger temperature gradients than for hail or wind production, thus v implying that a stronger amount of baroclinically-generated horizontal vorticity is required for tornadogenesis, likely due to the enhanced low-level rotation.

The terminal area simulation system. Volume 2: Verification cases

NASA Technical Reports Server (NTRS)

Proctor, F. H.

1987-01-01

The numerical simulation of five case studies are presented and are compared with available data in order to verify the three-dimensional version of the Terminal Area Simulation System (TASS). A spectrum of convective storm types are selected for the case studies. Included are: a High-Plains supercell hailstorm, a small and relatively short-lived High-Plains cumulonimbus, a convective storm which produced the 2 August 1985 DFW microburst, a South Florida convective complex, and a tornadic Oklahoma thunderstorm. For each of the cases the model results compared reasonably well with observed data. In the simulations of the supercell storms many of their characteristic features were modeled, such as the hook echo, BWER, mesocyclone, gust fronts, giant persistent updraft, wall cloud, flanking-line towers, anvil and radar reflectivity overhang, and rightward veering in the storm propagation. In the simulation of the tornadic storm a horseshoe-shaped updraft configuration and cyclic changes in storm intensity and structure were noted. The simulation of the DFW microburst agreed remarkably well with sparse observed data. The simulated outflow rapidly expanded in a nearly symmetrical pattern and was associated with a ringvortex. A South Florida convective complex was simulated and contained updrafts and downdrafts in the form of discrete bubbles. The numerical simulations, in all cases, always remained stable and bounded with no anomalous trends.

Novel Layered Supercell Structure from Bi 2AlMnO 6 for Multifunctionalities

DOE PAGES

Li, Leigang; Boullay, Philippe; Lu, Ping; ...

2017-10-02

Layered materials, e.g., graphene and transition metal (di)chalcogenides, holding great promises in nanoscale device applications have been extensively studied in fundamental chemistry, solid state physics and materials research areas. In parallel, layered oxides (e.g., Aurivillius and Ruddlesden–Popper phases) present an attractive class of materials both because of their rich physics behind and potential device applications. In this work, we report a novel layered oxide material with self-assembled layered supercell structure consisting of two mismatch-layered sublattices of [Bi 3O 3+δ] and [MO 2] 1.84 (M = Al/Mn, simply named BAMO), i.e., alternative layered stacking of two mutually incommensurate sublattices made ofmore » a three-layer-thick Bi–O slab and a one-layer-thick Al/Mn–O octahedra slab in the out-of-plane direction. Strong room-temperature ferromagnetic and piezoelectric responses as well as anisotropic optical property have been demonstrated with great potentials in various device applications. Furthermore, the realization of the novel BAMO layered supercell structure in this work has paved an avenue toward exploring and designing new materials with multifunctionalities.« less

Effects of resolved boundary layer turbulence on near-ground rotation in simulated quasi-linear convective systems (QLCSs)

NASA Astrophysics Data System (ADS)

Nowotarski, C. J.

2017-12-01

Though most strong to violent tornadoes are associated with supercell thunderstorms, quasi-linear convective systems (QLCSs) pose a risk of tornadoes, often at times and locations where supercell tornadoes are less common. Because QLCS low-level mesocyclones and tornado signatures tend to be less coherent, forecasting such tornadoes remains particularly difficult. The majority of simulations of such storms rely on horizontally homogeneous base states lacking resolved boundary layer turbulence and surface fluxes. Previous work has suggested that heterogeneities associated with boundary layer turbulence in the form of horizontal convective rolls can influence the evolution and characteristics of low-level mesocyclones in supercell thunderstorms. This study extends methods for generating boundary layer convection to idealized simulations of QLCSs. QLCS simulations with resolved boundary layer turbulence will be compared against a control simulation with a laminar boundary layer. Effects of turbulence, the resultant heterogeneity in the near-storm environment, and surface friction on bulk storm characteristics and the intensity, morphology, and evolution of low-level rotation will be presented. Although maximum surface vertical vorticity values are similar, when boundary layer turbulence is included, a greater number of miso- and meso-scale vortices develop along the QLCS gust front. The source of this vorticity is analyzed using Eulerian decomposition of vorticity tendency terms and trajectory analysis to delineate the relative importance of surface friction and baroclinicity in generating QLCS vortices. The role of anvil shading in suppressing boundary layer turbulence in the near-storm environment and subsequent effects on QLCS vortices will also be presented. Finally, implications of the results regarding inclusion of more realistic boundary layers in future idealized simulations of deep convection will be discussed.

Analysis of the local structure around Cr3+ centers in perovskite KMgF3 using both ab initio (DFT) and semi-empirical (SPM) calculations

NASA Astrophysics Data System (ADS)

Emül, Y.; Erbahar, D.; Açıkgöz, M.

2014-11-01

The local structure around Cr3+ centers in perovskite KMgF3 crystal have been investigated through the applications of both an ab-initio, density functional theory (DFT), and a semi empirical, superposition model (SPM), analyses. A supercell approach is used for DFT calculations. All the tetragonal (Cr3+-VMg and Cr3+-Li+), trigonal (Cr3+-VK), and CrF5O cluster centers have been considered with various structural models based on the previously suggested experimental inferences. The significant structural changes around the Cr3+ centers induced by Mg2+ or K+ vacancies and the Li substitution at those vacancy sites have been determined and discussed by means of charge distribution. This study provides insight on both the roles of Mg2+ and K+ vacancies and Li+ ion in the local structural properties around Cr3+ centers in KMgF3.

Phonon Calculations Using the Real-Space Multigrid Method (RMG)

NASA Astrophysics Data System (ADS)

Zhang, Jiayong; Lu, Wenchang; Briggs, Emil; Cheng, Yongqiang; Ramirez-Cuesta, A. J.; Bernholc, Jerry

RMG, a DFT-based open-source package using the real-space multigrid method, has proven to work effectively on large scale systems with thousands of atoms. Our recent work has shown its practicability for high accuracy phonon calculations employing the frozen phonon method. In this method, a primary unit cell with a small lattice constant is enlarged to a supercell that is sufficiently large to obtain the force constants matrix by finite displacements of atoms in the supercell. An open-source package PhonoPy is used to determine the necessary displacements by taking symmetry into account. A python script coupling RMG and PhonoPy enables us to perform high-throughput calculations of phonon properties. We have applied this method to many systems, such as silicon, silica glass, ZIF-8, etc. Results from RMG are compared to the experimental spectra measured using the VISION inelastic neutron scattering spectrometer at the Spallation Neutron Source at ORNL, as well as results from other DFT codes. The computing resources were made available through the VirtuES (Virtual Experiments in Spectroscopy) project, funded by Laboratory Directed Research and Development program (LDRD project No. 7739)

An investigation of the environment surrounding supercell thunderstorms using wind profiler data

NASA Astrophysics Data System (ADS)

Thornhill, Kenneth Lee, II

1998-12-01

One of the cornerstones of severe thunderstorm research has been quantifying the relationship between the ambient vertical wind profile and the environment of a supercell thunderstorm. Continual refinement of that understanding will lead to the ability to distinguish between tornadic and non-tornadic supercells. Recently, studies have begun to show the importance of the mid-level winds (about 3-6 km), in addition to the normally analyzed 0-3 km inflow layer winds. The 32 wind profilers of the NOAA Profiler Network provide a new source of wind field data that is of higher temporal and spatial resolution that the normally used radiosonde soundings. Continuous raw wind field data (u, v, and w) is now available every 6 minutes, with a quality controlled hourly averaged wind field data set also available. In this work, a 6-minute quality control algorithm is presented and utilized. This 6-minute quality controlled wind data can be used to calculate predictive parameters such as storm relative environmental helicity, Bulk Richardson Number shear, and positive mean shear, indices that are normally calculated only for the inflow layer. In addition, the time series evolution of the mean midlevel winds and the mean vertical winds can also be examined. This present work concentrates on the 1994 and 1995 spring tornado seasons in the central plains of the United States. Combining the data from the NOAA Profiler Network with the data collected from the Verification of the Origins of Rotation in Tornadoes Experiment, the time series evolution of the several indices mentioned above are examined for the winds above the inflow layer in an attempt to add to the current understanding of the relationship between the vertical wind profile and the environment of tornadic and non-tornadic supercell thunderstorms.

Kinematic, dynamic, and thermodynamic impacts of hook-echo hydrometeors, including explorations into the utilization of polarimetric radar data

NASA Astrophysics Data System (ADS)

Askelson, Mark Anthony

Recent studies have revealed that the thermodynamic properties of the rear flank downdraft (RFD) may dictate whether or not a supercell becomes tornadic. Since hydrometeors are thought to be an important driving force for the RFD, it is postulated that they may be important to its thermodynamic properties and, possibly, to tornadogenesis. The role hook-echo hydrometeors play in driving RFDs is investigated by estimating hook-echo hydrometeor types and amounts from polarimetric radar data and by using that information to drive a relatively simple downdraft model. Soundings for the individual cases are used to initialize the downdraft model in order to replicate the environments of the storms as closely as possible. Since this effort and others like it require the quantitative utilization of radar data, issues pertaining to this are explored. In addition to analyses of coordinate transformation equations and an innovative objective analysis technique for weather radar data, the difficult problem of response functions for arbitrary weight functions and data distributions was considered. A novel approach to this problem revealed that the local response function for distance dependent weighted averaging schemes is the complex conjugate of the normalized Fourier transform of the effective weight function. This facilitates new research avenues, especially regarding analyses of irregularly spaced data. Simulations of hydrometeor driven RFDs show that hydrometeor fields inferred from radar data are able to drive significant downdrafts without the influence of vertical perturbation pressure gradients. Moreover, they reveal that above the boundary layer supercell environments are relatively resistant to downdrafts whereas within the boundary layer they are generally supportive of downdrafts. It appears that in many supercell environments relatively large hail (≥1 cm in diameter) or vertical perturbation pressure gradients may be needed to drive deep midlevel downdrafts that penetrate into the boundary layer. Because the boundary layer is an important downdraft generation/intensification layer, its thetae profile appears to be important to the surface RFD thetae deficit and, consequently, to tornadogenesis. To further examine these issues, analyses using idealized soundings that represent multiple possible RFD environments and analyses of the complete set of VORTEX cases are planned.

First-principles research on the optical and electrical properties and mechanisms of In-doped ZnO

NASA Astrophysics Data System (ADS)

Hou, Qingyu; Xi, Dongmin; Li, Wenling; Jia, Xiaofang; Xu, Zhenchao

2018-05-01

The absorption spectra and conductivity of In-doped ZnO still exhibit differences. To resolve this contradiction, the ZnO supercell models with different In doping amounts and the Zn0.9375In0.0625(Zni)0.0625O supercell model were both constructed. When the geometrical structure of all the models was optimized, the GGA + U and GGA used to calculate the energy. In the range of In doping used in this study, the formation energy of In-doped ZnO under Zn-rich conditions is lower than that under O-rich conditions, thereby implying a more stability of In-doped ZnO under Zn-rich than that under O-rich. With the increased In doping content, the volume and the formation energy of the doped system increase, the doped systems become unstable, and doping becomes difficult. Furthermore, the band gaps are narrowed, and the red shift of absorption spectrum is enhanced. In the In doping amount ranging within 0.01389-0.05556, the electron effective mass decreases first and subsequently increases, and the electron concentration increases. The mobility and conductivity also increase first and subsequently decrease. These results are in accordance with the experimental results. The volume of Zn0.9375In0.0625(Zni)0.0625O with the coexistence of In replacing Zn and interstitial Zn is large. The band gap is widened and the absorption spectrum is blue-shifted in the UV region.

Eliminating the major tornado threat in Tornado Alley

NASA Astrophysics Data System (ADS)

Tao, R.

2014-06-01

The 2013 devastating tornadoes in Oklahoma, Illinois and other states in Tornado Alley raise an important question: Can we do something to eliminate the major tornado threats in Tornado Alley? Violent tornadoes in Tornado Alley start from the clash-between northbound warm air flow and southbound cold air flow. As there is no mountain in Tornado Alley ranging from west to east to weaken or block the air flows, some clashes are violent, creating vortex turbulence called supercells. These supercells are initially in horizontal spinning motion at the lower atmosphere and then tilt as the air turns to rise in the storm's updraft, creating a component of spin around a vertical axis. About 30% of supercells develop into tornadoes, causing tremendous damages. Here we show that if we build three east-west great walls in the American Midwest, 300 m high and 50 m wide, one in North Dakota, one passing Oklahoma to east and the third one in the south Texas and Louisiana, we will weaken or block such air mass clashes and therefore diminish the major tornado threat in the Tornado Alley forever. We may also first build such great walls locally at some areas with frequent devastating tornado outbreaks and then gradually extend them.

Apparent Negative Reflection with the Gradient Acoustic Metasurface by Integrating Supercell Periodicity into the Generalized Law of Reflection.

PubMed

Liu, Bingyi; Zhao, Wenyu; Jiang, Yongyuan

2016-12-05

As the two dimensional version of the functional wavefront manipulation metamaterial, metasurface has become a research hot spot for engineering the wavefront at will with a subwavelength thickness. The wave scattered by the gradient metasurface, which is composed by the periodic supercells, is governed by the generalized Snell's law. However, the critical angle that derived from the generalized Snell's law circles the domain of the incident angles that allow the occurrence of the anomalous reflection and refraction, and no free space scattering waves could exist when the incident angle is beyond the critical angle. Here we theoretically demonstrate that apparent negative reflection can be realized by a gradient acoustic metasurface when the incident angle is beyond the critical angle. The underlying mechanism of the apparent negative reflection is understood as the higher order diffraction arising from the interaction between the local phase modulation and the non-local effects introduced by the supercell periodicity. The apparent negative reflection phenomena has been perfectly verified by the calculated scattered acoustic waves of the reflected gradient acoustic metasurface. This work may provide new freedom in designing functional acoustic signal modulation devices, such as acoustic isolator and acoustic illusion device.

Discriminating a deep defect from shallow acceptors in supercell calculations: gallium antisite in GaAs

NASA Astrophysics Data System (ADS)

Schultz, Peter

To make reliable first principles predictions of defect energies in semiconductors, it is crucial to discriminate between effective-mass-like defects--for which existing supercell methods fail--and deep defects--for which density functional theory calculations can yield reliable predictions of defect energy levels. The gallium antisite GaAs is often associated with the 78/203 meV shallow double acceptor in Ga-rich gallium arsenide. Within a framework of level occupation patterns, analyses of structure and spin stabilization can be used within a supercell approach to distinguish localized deep defect states from shallow acceptors such as BAs. This systematic analysis determines that the gallium antisite is inconsistent with a shallow state, and cannot be the 78/203 shallow double acceptor. The properties of the Ga antisite in GaAs are described, predicting that the Ga antisite is a deep double acceptor and has two donor states, one of which might be accidentally shallow. -- Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

Simple intrinsic defects in GaP and InP

NASA Astrophysics Data System (ADS)

Schultz, Peter A.

2012-02-01

To faithfully simulate evolution of defect chemistry and electrical response in irradiated semiconductor devices requires accurate defect reaction energies and energy levels. In III-Vs, good data is scarce, theory hampered by band gap and supercell problems. I apply density functional theory (DFT) to intrinsic defects in GaP and InP, predicting stable charge states, ground state configurations, defect energy levels, and identifying mobile species. The SeqQuest calculations incorporate rigorous charge boundary conditions removing supercell artifacts, demonstrated converged to the infinite limit. Computed defect levels are not limited by a band gap problem, despite Kohn-Sham gaps much smaller than the experimental gap. As in GaAs, [P.A. Schultz and O.A. von Lilienfeld, Modeling Simul. Mater. Sci. Eng. 17, 084007 (2009)], defects in GaP and InP exhibit great complexity---multitudes of charge states, bistabilities, and negative U systems---but show similarities to each other (and to GaAs). Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Effective band structure of random III-V alloys

NASA Astrophysics Data System (ADS)

Popescu, Voicu; Zunger, Alex

2010-03-01

Random substitutional alloys have no long range order (LRO) or translational symmetry so rigorously speaking they have no E(k) band structure or manifestations thereof. Yet, many experiments on alloys are interpreted using the language of band theory, e.g. inferring Van Hove singularities, band dispersion and effective masses. Many standard alloy theories (VCA- or CPA-based) have the LRO imposed on the alloy Hamiltonian, assuming only on-site disorder, so they can not be used to judge the extent of LRO that really exists. We adopt the opposite way, by using large (thousand atom) randomly generated supercells in which chemically identical alloy atoms are allowed to have different local environments (a polymorphous representation). This then drives site-dependent atomic relaxation as well as potential fluctuations. The eigenstates from such supercells are then mapped onto the Brillouin zone (BZ) of the primitive cell, producing effective band dispersion. Results for (In,Ga)X show band-like behaviour only near the centre and faces of the BZ but rapidly lose such characteristics away from γ or for higher bands. We further analyse the effects of stoichiometry variation, internal relaxation, and short-range order on the alloy band structure.

Strain field of the monovacancy in silicene: First-principles study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Rui, E-mail: rli-lynu@163.com; Liu, Zhongli; Ma, Wenqiang

The in-plane strain fields of single-vacancy silicene with different monovacancy (MV) concentrations, as well as the corresponding electronic band structures, are investigated by using the first-principle calculations. Firstly the self-healing MV is found to be the most stable ground structure in silicene, which is different from the other 2D hexagonal honeycomb materials, e.g. graphene, h-BN. In the isolated MV center, the bonds along the pentagons are compressed, creating a compress field, and those close to the distorted hexagons are stretched, creating a stretch field. As the MV concentration increasing, the interacted compress field tends to corrugate the defected silicene, whilemore » the interacted stretch field impacts little on the low-buckled structure. Especially, the corrugation presents in those supercells with small MV concentration, just as the (4, 5), (4, 6), (4, 7), (4, 8) supercells. The corrugations approach zero at both low and high MV concentrations, and the (4, 6) supercell with a MV concentration of about 0.021, has a peak value of 3.23Å. The electronic calculations show that the linear dispersion at Γ point in pristine silicene is broken by the lower lattice symmetry of the self-healing MV reconstruction, which translates it into metal as well.« less

Steering elastic SH waves in an anomalous way by metasurface

NASA Astrophysics Data System (ADS)

Cao, Liyun; Yang, Zhichun; Xu, Yanlong

2018-03-01

Metasurface, which does not exist in nature, has exhibited exotic essence on the manipulation of both electromagnetic and acoustic waves. In this paper, the concept of metasurface is extended to the field of elastic SH waves, and the anomalous refractions of SH waves across the designed elastic SH wave metasurfaces (SHWMs) are demonstrated numerically. Firstly, a SHWM is designed with supercells, each supercell is composed of four subunits. It is demonstrated that this configuration has the ability of deflecting the vertical and oblique incident waves in an arbitrary desired direction. Then, a unique SHWM with supercell composed of only two subunits is designed. Numerical simulation shows its ability of splitting the vertical and oblique incident waves into two tunable transmitted wave beams, respectively. In the process of steering SH waves, it is also found that two kinds of leakages of transmitted waves across the designed SHWM will occur in some particular situations, which will affect the desired transmitted wave. The mechanisms of the leakages, which are different from that of the common high-order diffraction mentioned in existing literatures, are revealed. The current study can offer theoretical guidance not only for designing devices of directional ultrasonic detection and splitting SH waves but also for steering other kinds of classical waves.

Apparent Negative Reflection with the Gradient Acoustic Metasurface by Integrating Supercell Periodicity into the Generalized Law of Reflection

PubMed Central

Liu, Bingyi; Zhao, Wenyu; Jiang, Yongyuan

2016-01-01

As the two dimensional version of the functional wavefront manipulation metamaterial, metasurface has become a research hot spot for engineering the wavefront at will with a subwavelength thickness. The wave scattered by the gradient metasurface, which is composed by the periodic supercells, is governed by the generalized Snell’s law. However, the critical angle that derived from the generalized Snell’s law circles the domain of the incident angles that allow the occurrence of the anomalous reflection and refraction, and no free space scattering waves could exist when the incident angle is beyond the critical angle. Here we theoretically demonstrate that apparent negative reflection can be realized by a gradient acoustic metasurface when the incident angle is beyond the critical angle. The underlying mechanism of the apparent negative reflection is understood as the higher order diffraction arising from the interaction between the local phase modulation and the non-local effects introduced by the supercell periodicity. The apparent negative reflection phenomena has been perfectly verified by the calculated scattered acoustic waves of the reflected gradient acoustic metasurface. This work may provide new freedom in designing functional acoustic signal modulation devices, such as acoustic isolator and acoustic illusion device. PMID:27917909

Lightning location relative to storm structure in a supercell storm and a multicell storm

NASA Technical Reports Server (NTRS)

Ray, Peter S.; Macgorman, Donald R.; Rust, W. David; Taylor, William L.; Rasmussen, Lisa Walters

1987-01-01

Relationships between lightning location and storm structure are examined for one radar volume scan in each of two mature, severe storms. One of these storms had characteristics of a supercell storm, and the other was a multicell storm. Data were analyzed from dual-Doppler radar and dual-VHF lightning-mapping systems. The distributions of VHF impulse sources were compared with radar reflectivity, vertical air velocity, and their respective gradients. In the supercell storm, lightning tended to occur along streamlines above and down-shear of the updraft and reflectivity cores; VHF impulse sources were most concentrated in reflectivities between 30 and 40 dBZ and were distributed uniformly with respect to updraft speed. In the multicell storm, on the other hand, lightning tended to coincide with the vertical reflectivity and updraft core and with the diverging streamlines near the top of the storm. The results suggest that the location of lightning in these severe storms were most directly associated with the wind field structure relative to updraft and reflectivity cores. Since the magnitude and vertical shear of the environmental wind are fundamental in determining the reflectivity and wind field structure of a storm, it is suggested that these environmental parameters are also fundamental in determining lightning location.

Molecular dynamic simulations on TKX-50/RDX cocrystal.

PubMed

Xiong, Shuling; Chen, Shusen; Jin, Shaohua

2017-06-01

Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) is a newly synthesized energetic material with excellent comprehensive properties. Cyclotrimethylenetrinitramine (RDX) is currently one of the most widely used energetic materials in the world. TKX-50 and RDX supercell models and TKX-50/RDX cocrystal model were constructed based on their crystal cell parameters and the formation mechanism of cocrystal, respectively, then they were simulated by molecular dynamics (MD) simulations. The maximum trigger bond (NNO 2 ) length(L max ), binding energy (E bind ), radial distribution function (RDF), cohesive energy density(CED) and mechanical properties were simulated at different temperatures based on the simulated equilibrium structures of the models. The simulated results indicate that hydrogen bond and van der Waals force interactions exist in the cocrystal system and the hydrogen bonds are mainly derived from the hydrogen atom of TKX-50 with the oxygen or nitrogen atom of RDX. Moreover, TKX-50/RDX cocrystal structure significantly reduces the sensitivity and improves the thermodynamic stability of RDX, and it also shows better mechanical properties than pure TKX-50 and RDX, indicating that it will vastly expand the application scope of the single compound explosives. Copyright © 2017 Elsevier Inc. All rights reserved.

WRF-Chem Simulations of Lightning-NOx Production and Transport in Oklahoma and Colorado Thunderstorms Observed During DC3

NASA Technical Reports Server (NTRS)

Cummings, Kristin A.; Pickering, Kenneth E.; Barth, M.; Bela, M.; Li, Y.; Allen, D.; Bruning, E.; MacGorman, D.; Rutledge, S.; Basarab, B.;

The North Alabama Lightning Mapping Array: Recent Severe Storm Observations and Future Prospects

NASA Technical Reports Server (NTRS)

Goodman, S. J.; Blakeslee, R.; Christian, H.; Koshak, W.; Bailey, J.; Hall, J.; McCaul, E.; Buechler, D.; Darden, C.; Burks, J.

2004-01-01

The North Alabama Lightning Mapping Array became operational in November 2001 as a principal component of a severe weather test bed to infuse new science and technology into the short-term forecasting of severe and hazardous weather, principally within nearby National Weather Service forecast offices. Since the installation of the LMA, it has measured the total lightning activity of a large number of severe weather events, including three supercell tornado outbreaks, two supercell hailstorm events, and numerous microburst-producing storms and ordinary non-severe thunderstorms. The key components of evolving storm morphology examined are the time rate-of-change (temporal trending) of storm convective and precipitation characteristics that can be diagnosed in real-time using NEXRAD WSR-88D Doppler radar (echo growth and decay, precipitation structures and velocity features, outflow boundaries), LMA (total lightning flash rate and its trend) and National Lightning Detection Network (cloud-to- ground lightning, its polarity and trends). For example, in a transitional season supercell tornado outbreak, peak total flash rates for typical supercells in Tennessee reached 70-100/min, and increases in the total flash rate occurred during storm intensification as much as 20-25 min prior to at least some of the tornadoes. The most intense total flash rate measured during this outbreak (over 800 flashes/min) occurred in a storm in Alabama. In the case of a severe summertime pulse thunderstorm in North Alabama, the peak total flash rate reached 300/min, with a strong increase in total lightning evident some 9 min before damaging winds were observed at the surface. In this paper we provide a sampling of LMA observations and products during severe weather events to illustrate the capability of the system, and discuss the prospects for improving the short-term forecasting of convective weather using total lightning data.

On the measurement of wind speeds in tornadoes with a portable CW/FM-CW Doppler radar

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bluestein, H.B.; Unruh, W.P.

1991-01-01

Both the formation mechanism and structure of tornadoes are not yet well understood. The Doppler radar is probably the best remote-sensing instrument at present for determining the wind field in tornadoes. Although much has been learned about the non-supercell tornado from relatively close range using Doppler radars at fixed sites, close-range measurements in supercell tornadoes are relatively few. Doppler radar can increase significantly the number of high-resolution, sub-cloud base measurements of both the tornado vortex and its parent vortex in supercells, with simultaneous visual documentation. The design details and operation of the CW/FM-CW Doppler radar developed at the Los Alamosmore » National Laboratory and used by storm-intercept teams at the Univ. of Oklahoma are described elsewhere. The radar transmits 1 W at 3 cm, and can be switched back and forth between CW and FM-CW modes. In the FM-CW mode the sweep repetition frequency is 15.575 kHz and the sweep width 1.9 MHz; the corresponding maximum unambiguous range and velocity, and range resolution are 5 km, {plus minus} 115 m s{sup {minus}1}, and 78 m respectively. The bistatic antennas, which have half-power beamwidths of 5{degree}, are easily pointed wit the aid of a boresighted VCR. FM-CW Data are recorded on the VCR, while voice documentation is recorded on the audio tape; video is recorded on another VCR. The radar and antennas are easily mounted on a tripod, and can be set up by three people in a minute or two. The purpose of this paper is to describe the signal processing techniques used to determine the Doppler spectrum in the FM-CW mode and a method of its interpretation in real time, and to present data gathered in a tornadic storm in 1990. 15 refs., 7 figs.« less

Magneto-electronic properties and spin-resolved I-V curves of a Co/GeSe heterojunction diode: an ab initio study

NASA Astrophysics Data System (ADS)

Makinistian, Leonardo; Albanesi, Eduardo A.

2013-06-01

We present ab initio calculations of magnetoelectronic and transport properties of the interface of hcp Cobalt (001) and the intrinsic narrow-gap semiconductor germanium selenide (GeSe). Using a norm-conserving pseudopotentials scheme within DFT, we first model the interface with a supercell approach and focus on the spin-resolved densities of states and the magnetic moment (spin and orbital components) at the different atomic layers that form the device. We also report a series of cuts (perpendicular to the plane of the heterojunction) of the electronic and spin densities showing a slight magnetization of the first layers of the semiconductor. Finally, we model the device with a different scheme: using semiinfinite electrodes connected to the heterojunction. These latter calculations are based upon a nonequilibrium Green's function approach that allows us to explore the spin-resolved electronic transport under a bias voltage (spin-resolved I-V curves), revealing features of potential applicability in spintronics.

Superlattice Structures, Electronic Properties, and Spin Dynamics of the Partially Cu-Extracted Phase for the Composite Crystal System CuxV4O11

NASA Astrophysics Data System (ADS)

Onoda, Masashige; Tamura, Asato

2017-02-01

The crystal structures, electronic properties, and spin dynamics of CuxV4O11 with 1.2 ≤ x < 2, classified as the partially Cu-extracted phase for the composite crystal system, are explored through measurements of x-ray four-circle diffraction, electrochemistry, electrical resistivity, thermoelectric power, magnetization, and electron paramagnetic resonance. This system has superlattice structures mainly ascribed to the partial ordering of Cu ions. Cu1.78V4O11 is triclinic with space group Pbar{1} and the double supercell of the V4O11 substructure of the composite crystal. The significantly Cu-extracted crystal Cu1.40V4O11 has a quadruple supercell with space group P1. The electron transport for V ions is nonmetallic owing to the polaronic nature and/or phonon softening and to the random potential of Cu ions. The Curie-Weiss-type paramagnetism basically originates from the Cu2+ chain coordinated octahedrally, and the EPR relaxation at low temperatures is understood through the exchange mechanism for the dipole-dipole and anisotropic exchange interactions. The near absence of paramagnetic behaviors of V4+ ions might be due to the spin-singlet ladder model or alternating-exchange chain model depending on the superlattice structure and valence distribution. The electrochemical performance of Li rechargeable batteries using this superlattice system is about 300 A h kg-1 at voltages above 2 V.

Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO

NASA Astrophysics Data System (ADS)

Trimarchi, Giancarlo; Wang, Zhi; Zunger, Alex

2018-01-01

The existence of band gaps in both the antiferromagnetic (AFM) and paramagnetic (PM) phases of the classic NaCl-structure Mott insulators MnO, FeO, CoO, and NiO is traditionally viewed and taught as a manifestation of strong correlation whereby insulation results from electrons moving across the lattice forming states with doubly occupied d orbitals on certain atomic sites and empty d orbitals on other sites. Within such theories, the gap of the AFM and PM phases of these oxides emerges even in the absence of spatial symmetry breaking. The need for such a correlated picture is partially based on the known failure of the commonly used band models for the PM phase that assume for such a spin disordered state the macroscopically averaged NaCl structure, where all transition metal (TM) sites are symmetry-equivalent (a monomorphous description), producing a gapless PM state with zero magnetic moments, in sharp conflict with experiment. Here, we seek to understand the minimum theoretical description needed to capture the leading descriptors of ground state Mott insulation in the classic, 3 d monoxide Mott systems—gapping and moment formation in the AFM and PM phase. As noted by previous authors, the spin-ordered AFM phase in these materials already shows in band theory a significant band gap when one doubles the NaCl unit cell by permitting different potentials for transition-metal atoms with different spins. For the spin-disordered PM phase, we allow analogously larger NaCl-type supercells where each TM site can have different spin direction and local bonding environments (i.e., disordered), yet the total spin is zero. Such a polymorphous description has the flexibility to acquire symmetry-breaking energy-lowering patterns that can lift the degeneracy of the d orbitals and develop large on-site magnetic moments without violating the global, averaged NaCl symmetry. Electrons are exchanged between spin-up and spin-down bands to create closed-shell insulating configurations that lend themselves to a single determinental description. It turns out that such a polymorphous description of the structure within the single-determinant, mean-field, Bloch periodic band structure approach (based on DFT +U ) allows large on-site magnetic moments to develop spontaneously, leading to significant (1-3 eV) band gaps and large local moments in the AFM and PM phases of the classic NaCl-structure Mott insulators MnO, FeO, CoO, and NiO in agreement with experiment. We adapt to the spin disordered polymorphous configurations the "special quasirandom structure" (SQS) construct known from the theory of disordered substitutional alloys whereby supercell approximants which represent the best random configuration average (not individual snapshots) for finite (64, 216 atoms, or larger) supercells of a given lattice symmetry are constructed. We conclude that the basic features of these paradigmatic Mott insulators can be approximated by the physics included in energy-lowering symmetry broken DFT.

A New Approach to the Computer Modeling of Amorphous Nanoporous Structures of Semiconducting and Metallic Materials: A Review

PubMed Central

Romero, Cristina; Noyola, Juan C.; Santiago, Ulises; Valladares, Renela M.; Valladares, Alexander; Valladares, Ariel A.

2010-01-01

We review our approach to the generation of nanoporous materials, both semiconducting and metallic, which leads to the existence of nanopores within the bulk structure. This method, which we have named as the expanding lattice method, is a novel transferable approach which consists first of constructing crystalline supercells with a large number of atoms and a density close to the real value and then lowering the density by increasing the volume. The resulting supercells are subjected to either ab initio or parameterized—Tersoff-based—molecular dynamics processes at various temperatures, all below the corresponding bulk melting points, followed by geometry relaxations. The resulting samples are essentially amorphous and display pores along some of the “crystallographic” directions without the need of incorporating ad hoc semiconducting atomic structural elements such as graphene-like sheets and/or chain-like patterns (reconstructive simulations) or of reproducing the experimental processes (mimetic simulations). We report radial (pair) distribution functions, nanoporous structures of C and Si, and some computational predictions for their vibrational density of states. We present numerical estimates and discuss possible applications of semiconducting materials for hydrogen storage in potential fuel tanks. Nanopore structures for metallic elements like Al and Au also obtained through the expanding lattice method are reported.

Traceable Mueller polarimetry and scatterometry for shape reconstruction of grating structures

NASA Astrophysics Data System (ADS)

Hansen, Poul-Erik; Madsen, Morten H.; Lehtolahti, Joonas; Nielsen, Lars

2017-11-01

Dimensional measurements of multi-patterned transmission gratings with a mixture of long and small periods are great challenges for optical metrology today. It is a further challenge when the aspect ratio of the structures is high, that is, when the height of structures is larger than the pitch. Here we consider a double patterned transmission grating with pitches of 500 nm and 20 000 nm. For measuring the geometrical properties of double patterned transmission grating we use a combined spectroscopic Mueller polarimetry and scatterometry setup. For modelling the experimentally obtained data we rigorously compute the scattering signal by solving Maxwell's equations using the RCWA method on a supercell structure. We also present a new method for analyzing the Mueller polarimetry parameters that performs the analysis in the measured variables. This new inversion method for finding the best fit between measured and calculated values are tested on silicon gratings with periods from 300 to 600 nm. The method is shown to give results within the expanded uncertainty of reference AFM measurements. The application of the new inversion method and the supercell structure to the double patterned transmission grating gives best estimates of dimensional quantities that are in fair agreement with those derived from local AFM measurements

Smart Metamaterial Based on the Simplex Tensegrity Pattern.

PubMed

Al Sabouni-Zawadzka, Anna; Gilewski, Wojciech

2018-04-26

In the present paper, a novel cellular metamaterial that was based on a tensegrity pattern is presented. The material is constructed from supercells, each of which consists of eight 4-strut simplex modules. The proposed metamaterial exhibits some unusual properties, which are typical for smart structures. It is possible to control its mechanical characteristics by adjusting the level of self-stress or by changing the properties of structural members. A continuum model is used to identify the qualitative properties of the considered metamaterial, and to estimate how the applied self-stress and the characteristics of cables and struts affect the whole structure. The performed analyses proved that the proposed structure can be regarded as a smart metamaterial with orthotropic properties. One of its most important features are unique values of Poisson’s ratio, which can be either positive or negative, depending on the applied control parameters. Moreover, all of the mechanical characteristics of the proposed metamaterial are prone to structural control.

Delithiated states of layered cathode materials: doping and dispersion interaction effects on the structure

NASA Astrophysics Data System (ADS)

Eremin, Roman; Zolotarev, Pavel; Bobrikov, Ivan

2018-04-01

Here we present results of density functional theory (DFT) study of delithiated structures of layered LiNiO2 (LNO, Li12Ni12O24 model) cathode material and its doped analogue LiNi0.833Co0.083Al0.083O2 (N10C1A1, Li12Ni10CoAlO24 model). The paper is aimed at independent elucidation of doping and dispersion interaction effects on the structural stability of cathode materials studied. For this purpose, the LNO and N10C1A1 configurational spaces consisting of 87 and 4512 crystallographically independent configurations (obtained starting from 2×2×1 supercell of R-3m structure of LNO) are optimized within a number of DFT models. Based on a comparison of the calculated dependencies for the lattice parameters with the results of in situ neutron diffraction experiments, the most pronounced effect of cathode material stabilization is due to the dispersion interaction. In turn, the doping effect is found to affect cathode structure behavior at the latest stages of delithiation only.

The 2008 Super Tuesday Tornado Outbreak: Overview of the Tornadoes and their Parent Storms

NASA Technical Reports Server (NTRS)

Knupp, Kevin R.; Coleman, Tim; Carey, Larry; Petersen, Walt

2008-01-01

The cold-season Tornado outbreak that occurred over the Southeast on 5-6 February 2008 was significant for the following reasons: about 84 tornadoes were documented over a 15 h period between late afternoon on 5 February and early morning on 6 February 2008; a wide variety of parent storms were associated with the tornadoes; a total of five EF-4 tornadoes occurred, with two forming over Alabama during the early morning hours prior to sunrise; there was a significant lull period between the initial convective and the early morning activity over Alabama 10 hours later; and, a wide spectrum of storm types, ranging from isolated supercell storms to QLCS bow echoes, accompanied the tornadoes. The goal of this paper is to provide a general description of the outbreak including the distribution of tornadoes and supercell storms over the region, a detailed map of the tornado tracks, time series of tornadoes and parent storms, and general characteristics of all parent tornado storms. The total number of major storms (duration greater than 3 h, at least three tornadoes produced) was seven. Several noteworthy storms are described: a long track (198 km long) tornado and its parent storm over Arkansas; a prolific supercell storm persisted for 7-8 hours and produced 16 tornadoes from north-central Mississippi to southern KY; and, bow echo storms (QLCS's) were simultaneous over KY and produced 16 tornadoes.

Cross-Plane Seebeck Coefficient Measurement of Misfit Layered Compounds (SnSe)n(TiSe2)n (n = 1,3,4,5).

PubMed

Li, Zhen; Bauers, Sage R; Poudel, Nirakar; Hamann, Danielle; Wang, Xiaoming; Choi, David S; Esfarjani, Keivan; Shi, Li; Johnson, David C; Cronin, Stephen B

2017-03-08

We report cross-plane thermoelectric measurements of misfit layered compounds (SnSe) n (TiSe 2 ) n (n = 1,3,4,5), approximately 50 nm thick. Metal resistance thermometers are fabricated on the top and bottom of the (SnSe) n (TiSe 2 ) n material to measure the temperature difference and heat transport through the material directly. By varying the number of layers in a supercell, n, we vary the interface density while maintaining a constant global stoichiometry. The Seebeck coefficient measured across the (SnSe) n (TiSe 2 ) n samples was found to depend strongly on the number of layers in the supercell (n). When n decreases from 5 to 1, the cross-plane Seebeck coefficient decreases from -31 to -2.5 μV/K, while the cross-plane effective thermal conductivity decreases by a factor of 2, due to increased interfacial phonon scattering. The cross-plane Seebeck coefficients of the (SnSe) n (TiSe 2 ) n are very different from the in-plane Seebeck coefficients, which are higher in magnitude and less sensitive to the number of layers in a supercell, n. We believe this difference is due to the different carrier types in the n-SnSe and p-TiSe 2 layers and the effect of tunneling on the cross-plane transport.

Band engineering in transition metal dichalcogenides: Stacked versus lateral heterostructures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Yuzheng; Robertson, John

2016-06-06

We calculate a large difference in the band alignments for transition metal dichalcogenide (TMD) heterojunctions when arranged in the stacked layer or lateral (in-plane) geometries, using direct supercell calculations. The stacked case follows the unpinned limit of the electron affinity rule, whereas the lateral geometry follows the strongly pinned limit of alignment of charge neutrality levels. TMDs therefore provide one of the few clear tests of band alignment models, whereas three-dimensional semiconductors give less stringent tests because of accidental chemical trends in their properties.

Neutron and X-ray total scattering study of hydrogen disorder in fully hydrated hydrogrossular, Ca3Al2(O4H4)3

NASA Astrophysics Data System (ADS)

Keen, David A.; Keeble, Dean S.; Bennett, Thomas D.

2018-04-01

The structure of fully hydrated grossular, or katoite, contains an unusual arrangement of four O-H bonds within each O4 tetrahedra. Neutron and X-ray total scattering from a powdered deuterated sample have been measured to investigate the local arrangement of this O4D4 cluster. The O-D bond length determined directly from the pair distribution function is 0.954 Å, although the Rietveld-refined distance between average O and D positions was slightly smaller. Reverse Monte Carlo refinement of supercell models to the total scattering data show that other than the consequences of this correctly determined O-D bond length, there is little to suggest that the O4D4 structure is locally significantly different from that expected based on the average structure determined solely from Bragg diffraction.

Ab initio investigation of competing antiferromagnetic structures in low Si-content FeMn(PSi) alloy

NASA Astrophysics Data System (ADS)

Li, Guijiang; Eriksson, Olle; Johansson, Börje; Vitos, Levente

2016-06-01

The antiferromagnetic structures of a low Si-content FeMn(PSi) alloy were investigated by first principles calculations. One possible antiferromagnetic structure in supercell along the c-axis was revealed in FeMnP0.75Si0.25 alloy. It was found that atomic disorder occupation between Fe atom on 3f and Mn atoms on 3g sites is responsible for the formation of antiferromagnetic structures. Furthermore the magnetic competition and the coupling between possible AFM supercells along the c and a-axis can promote a non-collinear antiferromagnetic structure. These theoretical investigations help to deeply understand the magnetic order in FeMn(PSi) alloys and benefit to explore the potential magnetocaloric materials in Fe2P-type alloys.

Vertically homogeneous stationary tornado-type vortex

NASA Astrophysics Data System (ADS)

Rutkevich, P. B.; Rutkevych, P. P.

2010-05-01

Tornado is regarded as one of the most dangerous atmosphere phenomena. The tornado phenomenon has been intensively studied so far, however, there is still no established and accepted theory of how tornadoes form, an uncertainty still exists concerning extreme winds and pressure drops in tornadoes. It is commonly accepted that it is possible to describe tornado from the set of nonlinear hydrodynamical equations, however, it is still unclear which non-linear processes are responsible for its formation. Nonlinear terms in the system are associated with either centrifugal force, or entropy transport, or transport of humidity. It appears that the amount and spatial distribution of precipitation with the convection are important indicators of the weather phenomena associated with a particular storm. The low-precipitation supercells that produce relatively little precipitation and yet show clear visual signs of rotation. Low-precipitation supercells occur most often near the surface dryline and, owing to the sparse precipitation and relatively dry environments with little cloudiness. Low-precipitation storms are frequently non-tornadic and many are non-severe despite exhibiting persistent rotation. On the other hand, the so-called high-precipitation storms are characterized by substantial precipitation within their mesocyclonic circulations. When high-precipitation storms have a recognizable hook radar echo, reflectivity in the hook is comparable to those in the precipitation core. High-precipitation supercells are probably the most common form of supercell and produce severe weather of all types including tornadoes. Therefore, in this work we consider a hydrodynamic system with only one nonlinear term associated with atmosphere humidity, which yields energy to the system. The tornado vortex is usually to a good approximation cylindrical so we use cylindrical geometry and homogeneity in vertical direction. In this case the problem reduces to a system of ordinary differential equations. Rotation in the vortex is associated with compressibility so we also take into account the compressibility of the gas. Under certain approximations the problem reduces to a single high-order nonlinear equation. Numerical solution of the obtained high-order equation describes all three velocity components and all thermodynamic parameters in the system. The system exhibits high rotation and strong vertical air flow in the middle part of the vortex.

Doppler Radar and Lightning Network Observations of a Severe Outbreak of Tropical Cyclone Tornadoes

NASA Technical Reports Server (NTRS)

McCaul, Eugene W., Jr.; Buechler, Dennis; Goodman, Steven; Cammarata, Michael

2003-01-01

Data from a single WSR-88D Doppler radar and the National Lightning Detection Network are used to examine in detail the characteristics of the convective storms that produced a severe tornado outbreak within Tropical Storm Beryl's remnants on 16 August 1994. Comparison of the radar data with reports of tornadoes suggests that only 13 cells produced the 29 tornadoes that were documented in Georgia and the Carolinas on that date. Six of these cells spawned multiple tornadoes, and the radar data confirm the presence of miniature supercells. One of the cells was identifiable on radar for 11 hours, spawning tornadoes over a time period spanning approximately 6.5 hours. Several other tornadic cells also exhibited great longevity, with cell lifetimes greater than ever previously documented in a landfalling tropical cyclone tornado event, and comparable to those found in major midlatitude tornadic supercell outbreaks. Time-height analyses of the three strongest tornadic supercells are presented in order to document storm kinematic structure and to show how these storms appear at different ranges from a WSR-88D radar. In addition, cloud-to-ground (CG) lightning data are examined for the outbreak, the most intense tropical cyclone tornado event studied thus far. Although the tornadic cells were responsible for most of Beryl's CG lightning, flash rates were only weak to moderate, even in the most intense supercells, and in all the tornadic storms the lightning flashes were almost entirely negative in polarity. A few of the single-tornado storms produced no detectable CG lightning at all. In the stronger cells, there is some evidence that CG lightning rates decreased during tornadogenesis, as has been documented before in some midlatitude tornadic storms. A number of the storms spawned tornadoes just after producing their final CG lightning flashes. Surprisingly, both peak currents and positive flash percentages were larger in Beryl s nontornadic storms than in the tornadic ones. Despite some intriguing patterns, the CG lightning behavior in this outbreak remains mostly inconsistent and ambiguous, and offers only secondary value for warning guidance. The present findings argue in favor of the implementation of observing systems capable of continuous monitoring of total lightning activity in storms.

Novel optical properties of CdS:Zn rocksalt system (a theoretical study)

NASA Astrophysics Data System (ADS)

Khan, M. Junaid Iqbal; Nauman Usmani, M.; Kanwal, Zarfishan

2017-11-01

In present computational study, we focus on optical properties of Zn doped CdS for 1  ×  1  ×  2 and 2  ×  2  ×  2 supercell configurations. Cd atoms are substituted with Zn atoms and results for optical properties demonstrate different trends due to interaction of Zn with S atoms. The study has been performed by PBE-GGA approach using Wien2K within framework of DFT. TDOS and PDOS represent that S-3p states are responsible for conduction. For large supercell configuration, a tremendous change in optical properties has been observed due to different bonding. Optical absorption tends to increase in visible range which supports candidacy of Zn doped CdS for enhanced optoelectronic and nanotechnology applications.

Random Combinatorial Gradient Metasurface for Broadband, Wide-Angle and Polarization-Independent Diffusion Scattering.

PubMed

Zhuang, Yaqiang; Wang, Guangming; Liang, Jiangang; Cai, Tong; Tang, Xiao-Lan; Guo, Tongfeng; Zhang, Qingfeng

2017-11-29

This paper proposes an easy, efficient strategy for designing broadband, wide-angle and polarization-independent diffusion metasurface for radar cross section (RCS) reduction. A dual-resonance unit cell, composed of a cross wire and cross loop (CWCL), is employed to enhance the phase bandwidth covering the 2π range. Both oblique-gradient and horizontal-gradient phase supercells are designed for illustration. The numerical results agree well with the theoretical ones. To significantly reduce backward scattering, the random combinatorial gradient metasurface (RCGM) is subsequently constructed by collecting eight supercells with randomly distributed gradient directions. The proposed metasurface features an enhanced specular RCS reduction performance and less design complexity compared to other candidates. Both simulated and measured results show that the proposed RCGM can significantly suppress RCS and exhibits broadband, wide-angle and polarization independence features.

The application of UAS towards tornado research and forecasting

NASA Astrophysics Data System (ADS)

Houston, A. L.; Argrow, B. M.; Frew, E.; Weiss, C.

2014-12-01

UAS hold significant potential to advance the understanding of tornadoes and improve tornado warning skill. While the current regulatory environment places limits on the application of UAS towards these ends, demonstrated success targeting tornadic and non-tornadic supercells proves the general feasibility of this work. In this presentation we will summarize the successes using UAS to collect data in the vicinity of supercell thunderstorms and discuss ways that these data, along with additional data collected in future field campaigns, can be used answer basic research questions concerning tornado formation and applied research questions concerning the value of UAS in the tornado warning decision process. The associative relationship between the rear-flank downdraft (RFD) and tornadogenesis has long been recognized. Yet, despite decades of research focused on tornadoes, the causal relationship between the RFD and tornadogenesis remains unresolved. In the presentation, we will describe ways that UAS could be used to test hypotheses posed to explain this causal relationship. We will also present a strategy to quantify the impact of UAS on tornado warning skill. Through controlled forecast experiments conducted using data collected through small field campaigns that leverage prior success targeting supercell thunderstorms with UAS, the value of targeted surveillance of potentially tornadic storms using UAS can be assessed. Significant changes to the existing regulatory environment are likely required for UAS, operated in a targeted surveillance mode, to contribute to improving tornado warning skill, but progress can be made today towards quantifying the impact that UAS could make.

Recent Advances in the Tempest UAS for In-Situ Measurements in Highly-Dynamic Environments

NASA Astrophysics Data System (ADS)

Argrow, B. M.; Frew, E.; Houston, A. L.; Weiss, C.

2014-12-01

The spring 2010 deployment of the Tempest UAS during the VORTEX2 field campaign verified that a small UAS, supported by a customized mobile communications, command, and control (C3) architecture, could simultaneously satisfy Federal Aviation Administration (FAA) airspace requirements, and make in-situ thermodynamic measurements in supercell thunderstorms. A multi-hole airdata probe was recently integrated into the Tempest UAS airframe and verification flights were made in spring 2013 to collect in-situ wind measurements behind gust fronts produced by supercell thunderstorms in northeast Colorado. Using instantaneous aircraft attitude estimates from the autopilot, the in-situ measurements were converted to inertial wind estimates, and estimates of uncertainty in the wind measurements was examined. To date, the limited deployments of the Tempest UAS have primarily focused on addressing the engineering and regulatory requirements to conduct supercell research, and the Tempest UAS team of engineers and meteorologists is preparing for deployments with the focus on collecting targeted data for meteorological exploration and hypothesis testing. We describe the recent expansion of the operations area and altitude ceiling of the Tempest UAS, engineering issues for accurate inertial wind estimates, new concepts of operation that include the simultaneous deployment of multiple aircraft with mobile ground stations, and a brief description of our current effort to develop a capability for the Tempest UAS to perform autonomous path planning to maximize energy harvesting from the local wind field for increased endurance.

Tight-Binding study of Boron structures

NASA Astrophysics Data System (ADS)

McGrady, Joseph W.; Papaconstantopoulos, Dimitrios A.; Mehl, Michael J.

2014-10-01

We have performed Linearized Augmented Plane Wave (LAPW) calculations for five crystal structures (alpha, dhcp, sc, fcc, bcc) of Boron which we then fitted to a non-orthogonal tight-binding model following the Naval Research Laboratory Tight-Binding (NRL-TB) method. The predictions of the NRL-TB approach for complicated Boron structures such as R105 (or β-rhombohedral) and T190 are in agreement with recent first-principles calculations. Fully utilizing the computational speed of the NRL-TB method we calculated the energy differences of various structures, including those containing vacancies using supercells with up to 5000 atoms.

Mercury Wet Scavenging and Deposition Differences by Precipitation Type.

PubMed

Kaulfus, Aaron S; Nair, Udaysankar; Holmes, Christopher D; Landing, William M

2017-03-07

We analyze the effect of precipitation type on mercury wet deposition using a new database of individual rain events spanning the contiguous United States. Measurements from the Mercury Deposition Network (MDN) containing single rainfall events were identified and classified into six precipitation types. Mercury concentrations in surface precipitation follow a power law of precipitation depth that is modulated by precipitation system morphology. After controlling for precipitation depth, the highest mercury deposition occurs in supercell thunderstorms, with decreasing deposition in disorganized thunderstorms, quasi-linear convective systems (QLCS), extratropical cyclones, light rain, and land-falling tropical cyclones. Convective morphologies (supercells, disorganized, and QLCS) enhance wet deposition by a factor of at least 1.6 relative to nonconvective morphologies. Mercury wet deposition also varies by geographic region and season. After controlling for other factors, we find that mercury wet deposition is greater over high-elevation sites, seasonally during summer, and in convective precipitation.

Beyond Atomic Sizes and Hume-Rothery Rules: Understanding and Predicting High-Entropy Alloys

DOE PAGES

Troparevsky, M. Claudia; Morris, James R.; Daene, Markus; ...

2015-09-03

High-entropy alloys constitute a new class of materials that provide an excellent combination of strength, ductility, thermal stability, and oxidation resistance. Although they have attracted extensive attention due to their potential applications, little is known about why these compounds are stable or how to predict which combination of elements will form a single phase. Here, we present a review of the latest research done on these alloys focusing on the theoretical models devised during the last decade. We discuss semiempirical methods based on the Hume-Rothery rules and stability criteria based on enthalpies of mixing and size mismatch. To provide insightsmore » into the electronic and magnetic properties of high-entropy alloys, we show the results of first-principles calculations of the electronic structure of the disordered solid-solution phase based on both Korringa Kohn Rostoker coherent potential approximation and large supercell models of example face-centered cubic and body-centered cubic systems. Furthermore, we discuss in detail a model based on enthalpy considerations that can predict which elemental combinations are most likely to form a single-phase high-entropy alloy. The enthalpies are evaluated via first-principles high-throughput density functional theory calculations of the energies of formation of binary compounds, and therefore it requires no experimental or empirically derived input. Finally, the model correctly accounts for the specific combinations of metallic elements that are known to form single-phase alloys while rejecting similar combinations that have been tried and shown not to be single phase.« less

Edge effects on band gap energy in bilayer 2H-MoS{sub 2} under uniaxial strain

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dong, Liang; Wang, Jin; Dongare, Avinash M., E-mail: dongare@uconn.edu

2015-06-28

The potential of ultrathin MoS{sub 2} nanostructures for applications in electronic and optoelectronic devices requires a fundamental understanding in their electronic structure as a function of strain. Previous experimental and theoretical studies assume that an identical strain and/or stress state is always maintained in the top and bottom layers of a bilayer MoS{sub 2} film. In this study, a bilayer MoS{sub 2} supercell is constructed differently from the prototypical unit cell in order to investigate the layer-dependent electronic band gap energy in a bilayer MoS{sub 2} film under uniaxial mechanical deformations. The supercell contains an MoS{sub 2} bottom layer andmore » a relatively narrower top layer (nanoribbon with free edges) as a simplified model to simulate the as-grown bilayer MoS{sub 2} flakes with free edges observed experimentally. Our results show that the two layers have different band gap energies under a tensile uniaxial strain, although they remain mutually interacting by van der Waals interactions. The deviation in their band gap energies grows from 0 to 0.42 eV as the uniaxial strain increases from 0% to 6% under both uniaxial strain and stress conditions. The deviation, however, disappears if a compressive uniaxial strain is applied. These results demonstrate that tensile uniaxial strains applied to bilayer MoS{sub 2} films can result in distinct band gap energies in the bilayer structures. Such variations need to be accounted for when analyzing strain effects on electronic properties of bilayer or multilayered 2D materials using experimental methods or in continuum models.« less

Resonant scattering due to adatoms in graphene: Top, bridge, and hollow positions

NASA Astrophysics Data System (ADS)

Irmer, Susanne; Kochan, Denis; Lee, Jeongsu; Fabian, Jaroslav

2018-02-01

We present a theoretical study of resonance characteristics in graphene from adatoms with s or pz character binding in top, bridge, and hollow positions. The adatoms are described by two tight-binding parameters: on-site energy and hybridization strength. We explore a wide range of different magnitudes of these parameters by employing T -matrix calculations in the single adatom limit and by tight-binding supercell calculations for dilute adatom coverage. We calculate the density of states and the momentum relaxation rate and extract the resonance level and resonance width. The top position with a large hybridization strength or, equivalently, small on-site energy, induces resonances close to zero energy. The bridge position, compared to top, is more sensitive to variation in the orbital tight-binding parameters. Resonances within the experimentally relevant energy window are found mainly for bridge adatoms with negative on-site energies. The effect of resonances from the top and bridge positions on the density of states and momentum relaxation rate is comparable and both positions give rise to a power-law decay of the resonant state in graphene. The hollow position with s orbital character is affected from destructive interference, which is seen from the very narrow resonance peaks in the density of states and momentum relaxation rate. The resonant state shows no clear tendency to a power-law decay around the impurity and its magnitude decreases strongly with lowering the adatom content in the supercell calculations. This is in contrast to the top and bridge positions. We conclude our study with a comparison to models of pointlike vacancies and strong midgap scatterers. The latter model gives rise to significantly higher momentum relaxation rates than caused by single adatoms.

Supercell Depletion Studies for Prismatic High Temperature Reactors

DOE Office of Scientific and Technical Information (OSTI.GOV)

J. Ortensi

2012-10-01

The traditional two-step method of analysis is not accurate enough to represent the neutronic effects present in the prismatic high temperature reactor concept. The long range coupling of the various regions in high temperature reactors poses a set of challenges that are not seen in either LWRs or fast reactors. Unlike LWRs, which exhibit large, localized effects, the dominant effects in PMRs are, for the most part, distributed over larger regions, but with lower magnitude. The 1-D in-line treatment currently used in pebble bed reactor analysis is not sufficient because of the 2-D nature of the prismatic blocks. Considerable challengesmore » exist in the modeling of blocks in the vicinity of reflectors, which, for current small modular reactor designs with thin annular cores, include the majority of the blocks. Additional challenges involve the treatment of burnable poisons, operational and shutdown control rods. The use of a large domain for cross section preparation provides a better representation of the neutron spectrum, enables the proper modeling of BPs and CRs, allows the calculation of generalized equivalence theory parameters, and generates a relative power distribution that can be used in compact power reconstruction. The purpose of this paper is to quantify the effects of the reflector, burnable poison, and operational control rods on an LEU design and to delineate an analysis approach for the Idaho National Laboratory. This work concludes that the use of supercells should capture these long-range effects in the preparation of cross sections and along with a set of triangular meshes to treat BPs, and CRs a high fidelity neutronics computation is attainable.« less

Clustering/anticlustering effects on the GeSi Raman spectra at moderate (Ge,Si) contents: Percolation scheme vs. ab initio calculations

NASA Astrophysics Data System (ADS)

Torres, V. J. B.; Hajj Hussein, R.; Pagès, O.; Rayson, M. J.

2017-02-01

We test a presumed ability behind the phenomenological percolation scheme used for the basic description of the multi-mode Raman spectra of mixed crystals at one dimension along the linear chain approximation, to determine, via the Raman intensities, the nature of the atom substitution, as to whether this is random or due to local clustering/anticlustering. For doing so, we focus on the model percolation-type GeySi1-y system characterized by six oscillators { 1 × ( G e - G e ) , 3 × ( G e - S i ) , 2 × ( S i - S i ) } and place the study around the critical compositions y ˜ (0.16, 0.71, and 0.84) corresponding to nearly matching of intensities between the like Raman modes from a given multiplet ( G e - S i triplet or S i - S i doublet). The interplay between the GeySi1-y Raman intensities predicted by the percolation scheme depending on a suitable order parameter κ of local clustering/anticlustering is found to be consistent with ab initio calculations of the GeySi1-y Raman spectra done with the Ab Initio Modeling PROgram code using large (64-, 216-, and 512-atoms) disordered cubic supercells matching the required ( y , κ ) values. The actual "percolation vs. ab initio" comparative insight at moderate/dilute-(Ge,Si) limits, with an emphasis on the κ -induced intra-bond transfer of oscillator strength, extends a pioneering one earlier achieved at an intermediate composition ( y ˜ 0.50) by using small (32-atom) supercells [O. Pagès et al., J. Appl. Phys. 114, 033513 (2013)], mainly concerned with the inter-bond transfer of oscillator strength, providing altogether a complete picture.

Simulating southwestern U.S. desert dust influences on supercell thunderstorms

NASA Astrophysics Data System (ADS)

Lerach, David G.; Cotton, William R.

2018-05-01

Three-dimensional numerical simulations were performed to evaluate potential southwestern U.S. dust indirect microphysical and direct radiative impacts on a real severe storms outbreak. Increased solar absorption within the dust plume led to modest increases in pre-storm atmospheric stability at low levels, resulting in weaker convective updrafts and less widespread precipitation. Dust microphysical impacts on convection were minor in comparison, due in part to the lofted dust concentrations being relatively few in number when compared to the background (non-dust) aerosol population. While dust preferentially serving as cloud condensation nuclei (CCN) versus giant CCN had opposing effects on warm rain production, both scenarios resulted in ample supercooled water and subsequent glaciation aloft, yielding larger graupel and hail. Associated latent heating from condensation and freezing contributed little to overall updraft invigoration. With reduced rain production overall, the simulations that included dust effects experienced slightly reduced grid-cumulative precipitation and notably warmer and spatially smaller cold pools. Dust serving as ice nucleating particles did not appear to play a significant role. The presence of dust ultimately reduced the number of supercells produced but allowed for supercell evolution characterized by consistently higher values of relative vertical vorticity within simulated mesocyclones. Dust radiative and microphysical effects were relatively small in magnitude when compared to those from altering the background convective available potential energy and vertical wind shear. It is difficult to generalize such findings from a single event, however, due to a number of case-specific environmental factors. These include the nature of the low-level moisture advection and characteristics of the background aerosol distribution.

Spatial-temporal characteristics of lightning flash size in a supercell storm

NASA Astrophysics Data System (ADS)

Zhang, Zhixiao; Zheng, Dong; Zhang, Yijun; Lu, Gaopeng

2017-11-01

The flash sizes of a supercell storm, in New Mexico on October 5, 2004, are studied using the observations from the New Mexico Lightning Mapping Array and the Albuquerque, New Mexico, Doppler radar (KABX). First, during the temporal evolution of the supercell, the mean flash size is anti-correlated with the flash rate, following a unary power function, with a correlation coefficient of - 0.87. In addition, the mean flash size is linearly correlated with the area of reflectivity > 30 dBZ at 5 km normalized by the flash rate, with a correlation coefficient of 0.88. Second, in the horizontal, flash size increases along the direction from the region near the convection zone to the adjacent forward anvil. The region of minimum flash size usually corresponds to the region of maximum flash initiation and extent density. The horizontal correspondence between the mean flash size and the flash extent density can also be fitted by a unary power function, and the correlation coefficient is > 0.5 in 50% of the radar volume scans. Furthermore, the quality of fit is positively correlated to the convective intensity. Third, in the vertical direction, the height of the maximum flash initiation density is close to the height of maximum flash extent density, but corresponds to the height where the mean flash size is relatively small. In the discussion, the distribution of the small and dense charge regions when and where convection is vigorous in the storm, is deduced to be responsible for the relationship that flash size is temporally and spatially anti-correlated with flash rate and density, and the convective intensity.

Construction of ground-state preserving sparse lattice models for predictive materials simulations

NASA Astrophysics Data System (ADS)

Huang, Wenxuan; Urban, Alexander; Rong, Ziqin; Ding, Zhiwei; Luo, Chuan; Ceder, Gerbrand

2017-08-01

First-principles based cluster expansion models are the dominant approach in ab initio thermodynamics of crystalline mixtures enabling the prediction of phase diagrams and novel ground states. However, despite recent advances, the construction of accurate models still requires a careful and time-consuming manual parameter tuning process for ground-state preservation, since this property is not guaranteed by default. In this paper, we present a systematic and mathematically sound method to obtain cluster expansion models that are guaranteed to preserve the ground states of their reference data. The method builds on the recently introduced compressive sensing paradigm for cluster expansion and employs quadratic programming to impose constraints on the model parameters. The robustness of our methodology is illustrated for two lithium transition metal oxides with relevance for Li-ion battery cathodes, i.e., Li2xFe2(1-x)O2 and Li2xTi2(1-x)O2, for which the construction of cluster expansion models with compressive sensing alone has proven to be challenging. We demonstrate that our method not only guarantees ground-state preservation on the set of reference structures used for the model construction, but also show that out-of-sample ground-state preservation up to relatively large supercell size is achievable through a rapidly converging iterative refinement. This method provides a general tool for building robust, compressed and constrained physical models with predictive power.

First-principles based calculation of the macroscopic α/β interface in titanium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Dongdong; Key Lab of Nonferrous Materials of Ministry of Education, Central South University, Changsha 410083; Zhu, Lvqi

2016-06-14

The macroscopic α/β interface in titanium and titanium alloys consists of a ledge interface (112){sub β}/(01-10){sub α} and a side interface (11-1){sub β}/(2-1-10){sub α} in a zig-zag arrangement. Here, we report a first-principles study for predicting the atomic structure and the formation energy of the α/β-Ti interface. Both component interfaces were calculated using supercell models within a restrictive relaxation approach, with various staking sequences and high-symmetry parallel translations being considered. The ledge interface energy was predicted as 0.098 J/m{sup 2} and the side interface energy as 0.811 J/m{sup 2}. By projecting the zig-zag interface area onto the macroscopic broad face, the macroscopicmore » α/β interface energy was estimated to be as low as ∼0.12 J/m{sup 2}, which, however, is almost double the ad hoc value used in previous phase-field simulations.« less

Electron affinities and ionization energies of Cu and Ag delafossite compounds: A hybrid functional study

NASA Astrophysics Data System (ADS)

Miao, Mao-Sheng; Yarbro, Sam; Barton, Phillip T.; Seshadri, Ram

2014-01-01

Using density functional theory with a hybrid functional, we calculate the ionization energies and electron affinities of a series of delafossite compounds (AMO2: A =Cu, Ag; M =B, Al, Ga, In, Sc). The alignments of the valence band maximum and the conduction band minimum, which directly relate to the ionization energies and electron affinities, were obtained by calculations of supercell slab models constructed in a nonpolar orientation. Our calculations reveal that the ionization energy decreases with an increasing atomic number of group-III elements, and thus suggest an improved p-type doping propensity for heavier compounds. For keeping both a low ionization energy and a band gap of sufficient size, CuScO2 is superior to the Cu-based group-III delafossites. By analyzing the electronic structures, we demonstrate that the compositional trend of the ionization energies and electron affinities is the result of a combined effect of d-band broadening due to Cu(Ag)-Cu(Ag) coupling and a repositioning of the d-band center.

Surface calculations with asymptotically long-ranged potentials in the full-potential linearized augmented plane-wave method

NASA Astrophysics Data System (ADS)

Ye, Lin-Hui

2015-09-01

Although the supercell method has been widely used for surface calculations, it only works well with short-ranged potentials, but meets difficulty when the potential decays very slowly into the vacuum. Unfortunately, the exact exchange-correlation potential of the density functional theory is asymptotically long ranged, and therefore is not easily handled by use of supercells. This paper illustrates that the authentic slab geometry, another technique for surface calculations, is not affected by this issue: It works equally well with both short- and long-ranged potentials, with the computational cost and the convergence speed being essentially the same. Using the asymptotically long-ranged Becke-Roussel'89 exchange potential as an example, we have calculated six surfaces of various types. We found that accurate potential values can be obtained even in extremely low density regions of more than 100 Å away from the surface. This high performance allows us to explore the asymptotic region, and prove with clean numerical evidence that the Becke-Roussel'89 potential satisfies the correct asymptotic behavior for slab surfaces, as it does for finite systems. Our finding further implies that the Slater component of the exact exchange optimized effective potential is responsible for the asymptotic behavior, not only for jellium slabs, but for slabs of any type. The Becke-Roussel'89 potential may therefore be used to build asymptotically correct model exchange potentials applicable to both finite systems and slab surfaces.

Aerosol Effects on Microphysical Processes, Storm Structure, and Cold Pool Strength in Simulated Supercell Thunderstorms from VORTEX-2 and VORTEX-SE

NASA Astrophysics Data System (ADS)

Guo, M.; Dawson, D. T., II; Baldwin, M. E.; Mansell, E. R.

2017-12-01

The cloud condensation nuclei (CCN) concentration has been found to strongly affect microphysical, dynamical and thermodynamical processes in supercells and other deep convective storms. Moreover, recent simulation studies have shown aerosols effects differ between higher- and lower-CAPE environments. Owing to the known sensitivity of severe storms to microphysical differences, studying the impact of aerosols supercell storms different environments is of clear societal importance. Tornadic environments in the southwastern U.S. are generally characterized by lower magnitudes CAPE and deeper tropospheric moisture than those in the Great Plains. These two regions were the focus of Verification of the Origins of Rotation in Tornadoes Experiment (VORTEX)-2 and VORTEX-Southeast (SE) field campaigns, respectively. In our study, we simulate several cases from VORTEX-2 and -SE with the Advanced Regional Prediction System (ARPS) Model at 6 different CCN concentrations (100-3000 cm-3). We use NSSL 3-moment microphysics parameterization schemeto explicitly predict precipitation particle size distributions and microphysirocess rates. Overall, storms under the higher-CAPE VORTEX-2 environments are more sensitiveto the change of CCN than those under the lower-CAPE VORTEX-SE environments. Updraft volume decreases as CCN increases for the VORTEX-2 cases, whereas the opposite is true but with a much weaker trend for the VORTEX-SE cases. Moreover, the cold pool strength drops dramatically as CCN surpasses 1000 cm-3n the VORTEX-2 cases but barely changes for the VORTEX-SE cases. Through a microphysics budget analysis, we show the change of the importance of ice processes is key to the differing sensitivities. in the VORTEX-2 cases, deposition to ice nuclei, cloud drop freezing and rain drop freezing in the upper levels (5-11km) contribute more to latent heating since more rain and cloud drops are lifted above the freezing level due to stronger updrafts. For CCN concentration over 1000cm-3, the drops become too small for efficient accretion by graupel and hail, leading to considerable decrease of latent heating and thus updraft volume. Finally, the decrease in cold pool strength in the VORTEX-2 cases at higher CCN is due to the rapid decrease of graupel melting at lower levels (<2km).

The October 25th 2015 super-cell storm over central Israel: numerical simulations with the WRF model

NASA Astrophysics Data System (ADS)

Lynn, Barry; Yair, Yoav

2017-04-01

We present high-resolution WRF simulations with lightning assimilation (Fierro et al., 2012; Lynn et al., 2015) coupled with the Dynamic Lightning Scheme (Lynn et al., 2012) of the October 25th 2015 super-cell event in the eastern Mediterranean. That storm developed within the northern tip of a Red-Sea trough off the Egyptian coastline near Alexandria, with deep convective cells rapidly growing over the sea, exhibiting cloud top temperatures colder than -70°C ( 18 km) and radar reflectivity cores > 65 dBz at 10 km. As the cells crossed the Israeli coast-line north of Tel-Aviv, they exhibited intensive lightning activity, severe hail, downbursts, and intense rain. The lightning detection system of the Israeli Electrical Corporation registered a total of over 17,000 CGs, and for 20 minutes at the peak of the event recorded CG flash-rates greater than 430 strokes per minute (if including IC strokes, it was likely higher). The results of the simulations properly reconstruct the rapid growth of vertically extensive high-reflectivity cores, with significant amounts of graupel, ice and supercooled water within the charging zone below -20C. This guaranteed the effectiveness of non-inductive charge separation processes leading to the exceptional flash rates that were observed. Fierro, A. O, E. R. Mansell, C. L. Ziegler, and D. R. MacGorman, 2012: Application of a Lightning Data Assimilation Technique in the WRF-ARW Model at Cloud-Resolving Scales for the Tornado Outbreak of 24 May 2011. Mon. Wea. Rev., 140, 2609-2627. Lynn, B. H., G. Kelman, and G. Ellrod, 2015: An Evaluation of the Efficacy of Using Observed Lightning to Improve Convective Lightning Forecasts. Wea. Forecasting, 30, 405-423. Lynn, B. H., Y. Yair, C. Price, G. Kelman, and A. J. Clark, 2012: Predicting cloud-to-ground and intracloud lightning in weather forecast models.Wea. Forecasting, 27, 1470-1488, doi:10.1175/WAF-D-11-00144.1.

First-principles calculation of defect free energies: General aspects illustrated in the case of bcc Fe

NASA Astrophysics Data System (ADS)

Murali, D.; Posselt, M.; Schiwarth, M.

2015-08-01

Modeling of nanostructure evolution in solids requires comprehensive data on the properties of defects such as the vacancy and foreign atoms. Since most processes occur at elevated temperatures, not only the energetics of defects in the ground state, but also their temperature-dependent free energies must be known. The first-principles calculation of contributions of phonon and electron excitations to free formation, binding, and migration energies of defects is illustrated in the case of bcc Fe. First of all, the ground-state properties of the vacancy, the foreign atoms Cu, Y, Ti, Cr, Mn, Ni, V, Mo, Si, Al, Co, O, and the O-vacancy pair are determined under constant volume (CV) as well as zero-pressure (ZP) conditions, and relations between the results of both kinds of calculations are discussed. Second, the phonon contribution to defect free energies is calculated within the harmonic approximation using the equilibrium atomic positions determined in the ground state under CV and ZP conditions. In most cases, the ZP-based free formation energy decreases monotonously with temperature, whereas for CV-based data both an increase and a decrease were found. The application of a quasiharmonic correction to the ZP-based data does not modify this picture significantly. However, the corrected data are valid under zero-pressure conditions at higher temperatures than in the framework of the purely harmonic approach. The difference between CV- and ZP-based data is mainly due to the volume change of the supercell since the relative arrangement of atoms in the environment of the defects is nearly identical in the two cases. A simple transformation similar to the quasiharmonic approach is found between the CV- and ZP-based frequencies. Therefore, it is not necessary to calculate these quantities and the corresponding defect free energies separately. In contrast to ground-state energetics, the CV- and ZP-based defect free energies do not become equal with increasing supercell size. Third, it was found that the contribution of electron excitations to the defect free energy can lead to an additional deviation of the total free energy from the ground-state value or can compensate the deviation caused by the phonon contribution. Finally, self-diffusion via the vacancy mechanism is investigated. The ratio of the respective CV- and ZP-based results for the vacancy diffusivity is nearly equal to the reciprocal of that for the equilibrium concentration. This behavior leads to almost identical CV- and ZP-based values for the self-diffusion coefficient. Obviously, this agreement is accidental. The consideration of the temperature dependence of the magnetization yields self-diffusion data in very good agreement with experiments.

An observational analysis of a derecho in South China

NASA Astrophysics Data System (ADS)

Xia, Rudi; Wang, Donghai; Sun, Jianhua; Wang, Gaili; Xia, Guancong

2012-12-01

Derechos occur frequently in Europe and the United States, but reports of derechos in China are scarce. In this paper, radar, satellite, and surface observation data are used to analyze a derecho event in South China on 17 April 2011. A derecho-producing mesoscale convective system formed in an environment with medium convective available energy, strong vertical wind shear, and a dry layer in the middle troposphere, and progressed southward in tandem with a front and a surface wind convergence line. The windstorm can be divided into two stages according to differences in the characteristics of the radar echo and the causes of the gale. One stage was a supercell stage, in which the sinking rear inflow of a high-precipitation supercell with a bow-shaped radar echo induced a Fujita F0 class gale. The other stage was a non-supercell stage (the echo was sequentially kidney-shaped, foot-shaped, and an ordinary single cell), in which downbursts induced a gale in Fujita F1 class. This derecho event had many similarities with derechos observed in western countries. For example, the windstorm was perpendicular to the mean flow, the gale was located in the bulging portion of the bow echo, and the derecho moved southward along with the surface front. Some differences were observed as well. The synoptic-scale forcing was weak in the absence of an advancing high-amplitude midlevel trough and an accompanying strong surface cyclone; however, the vertical wind shear was very strong, a characteristic typical of derechos associated with strong synoptic-scale forcing. Extremely high values of convective available potential energy and downdraft convective available potential energy have previously been considered necessary to the formation of weak-forcing archetype and hybrid derechos; however, these values were much less than 2000 J during this derecho event.

Anomalous Lightning Behavior During the 26-27 August 2007 Northern Great Plains Severe Weather Event

NASA Astrophysics Data System (ADS)

Logan, Timothy

2018-02-01

Positive polarity lightning strokes can be useful indicators of thunderstorm behavior. A combination of National Lightning Detection Network and Next Generation Radar retrievals is used to analyze the anomalous positive cloud-to-ground (CG) lightning behavior of a rare, late summer severe weather event that occurred on 26-27 August 2007 in the Northern Great Plains region of the United States and southern Canada. Seven discrete supercells (SC1-SC7) exhibiting frequent and intense lightning were responsible for numerous reports of severe weather (e.g., severe hail and 16 tornadoes) including catastrophic damage to the town of Northwood, North Dakota, caused by SC2. Biomass burning smoke from wildfires in Idaho and Montana was present prior to convective initiation. A positive CG lightning stroke rate of nearly 30 strokes per minute was observed 10 min before the EF4 tornado struck Northwood. SC2 was also responsible for all the reports of tornadoes exceeding an EF2 rating. The strongest peak currents (>200 kA) were observed in SC1-SC4 with SC2 having a maximum value of 280 kA. SC2 dominated the statistics of the line of supercells accounting for 27% of all CG lightning strokes. Positive CG lightning accounted for over 40% of all CG lightning strokes in SC4-SC7 on average, and the maximum exceeded 90% in SC6 and SC7. Increasing positive CG lightning dominance was correlated with an increasing northward gradient of smoke aerosol loading in addition to severe weather being reported before the maximum in positive CG lighting stroke rate (SC5 and SC6). This suggests that a complex combination of synoptic forcing and aerosol perturbation likely led to the observed anomalous positive CG lightning behavior in the supercells.

Application of discrete solvent reaction field model with self-consistent atomic charges and atomic polarizabilities to calculate the χ(1) and χ(2) of organic molecular crystals

NASA Astrophysics Data System (ADS)

Lu, Shih-I.

2018-01-01

We use the discrete solvent reaction field model to evaluate the linear and second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine-1-oxyde crystal. In this approach, crystal environment is created by supercell architecture. A self-consistent procedure is used to obtain charges and polarizabilities for environmental atoms. Impact of atomic polarizabilities on the properties of interest is highlighted. This approach is shown to give the second-order nonlinear optical susceptibilities within error bar of experiment as well as the linear optical susceptibilities in the same order as experiment. Similar quality of calculations are also applied to both 4-N,N-dimethylamino-3-acetamidonitrobenzene and 2-methyl-4-nitroaniline crystals.

Using Model Helicopters for Meteorological Observations in Support of Tornado Forecasting

NASA Astrophysics Data System (ADS)

Harrison, William; Roscoe, Bryan; Schafer, David; Bluestein, Howard; Lary, David

2012-10-01

In order to gain a better understanding of the physical factors involved in tornadogenesis, a complete 3-D profile of winds, temperature, and humidity in the forward-flank and rear-flank gust front regions in supercells is required. Conventional methods of making comparative measurements in and around storms are very limited. Measurements that comprehensively profile the boundary layer winds and thermodynamics are valuable but rare. A better understanding of the physical properties in these boundary layers will improve forecasts and increase warning times in affected areas. Remote-controlled model helicopters are a uniquely qualified platform for this application, allowing us to fully profile these boundary layers. Our system will consist of a swarm of autonomous acrobatic helicopters, each outfitted with temperature, pressure, humidity, and wind speed sensors.

Fermiology and Superconductivity of Topological Surface States in PdTe2

NASA Astrophysics Data System (ADS)

Clark, O. J.; Neat, M. J.; Okawa, K.; Bawden, L.; Marković, I.; Mazzola, F.; Feng, J.; Sunko, V.; Riley, J. M.; Meevasana, W.; Fujii, J.; Vobornik, I.; Kim, T. K.; Hoesch, M.; Sasagawa, T.; Wahl, P.; Bahramy, M. S.; King, P. D. C.

2018-04-01

We study the low-energy surface electronic structure of the transition-metal dichalcogenide superconductor PdTe2 by spin- and angle-resolved photoemission, scanning tunneling microscopy, and density-functional theory-based supercell calculations. Comparing PdTe2 with its sister compound PtSe2 , we demonstrate how enhanced interlayer hopping in the Te-based material drives a band inversion within the antibonding p -orbital manifold well above the Fermi level. We show how this mediates spin-polarized topological surface states which form rich multivalley Fermi surfaces with complex spin textures. Scanning tunneling spectroscopy reveals type-II superconductivity at the surface, and moreover shows no evidence for an unconventional component of its superconducting order parameter, despite the presence of topological surface states.

First-principles studies of Te line-ordered alloys in a MoS2 monolayer

NASA Astrophysics Data System (ADS)

Andriambelaza, N. F.; Mapasha, R. E.; Chetty, N.

2018-04-01

The thermodynamic stability, structural and electronic properties of Te line-ordered alloys are investigated using density functional theory (DFT) methods. Thirty four possible Te line-ordered alloy configurations are found in a 5×5 supercell of a MoS2 monolayer. The calculated formation energies show that the Te line-ordered alloy configurations are thermodynamically stable at 0 K and agree very well with the random alloys. The lowest energy configurations at each concentration correspond to the configuration where the Te atom rows are far apart from each other (avoiding clustering) within the supercell. The variation of the lattice constant at different concentrations obey Vegard's law. The Te line-ordered alloys fine tune the band gap of a MoS2 monolayer although deviating from linearity behavior. Our results suggest that the Te line-ordered alloys can be an effective way to modulate the band gap of a MoS2 monolayer for nanoelectronic, optoelectronic and nanophotonic applications.

A Total Lightning Perspective of the 20 May 2013 Moore, Oklahoma Supercell

NASA Technical Reports Server (NTRS)

Stano, Geoffrey T.; Schultz, Christopher J.; Carey, Lawrence D.; MacGorman, Don R.; Calhoun, Kristin M.

2014-01-01

In the early afternoon of 20 May 2013, a storm initiated to the west-southwest of Newcastle, Oklahoma. This storm would rapidly intensify into the parent supercell of the tornado that struck the city of Moore, Oklahoma. This article describes what contributions total lightning observations from the Oklahoma Lightning Mapping Array could provide to operational forecasters had these observations been available in real-time. This effort includes a focus on the GOES-R pseudo-geostationary lightning mapper demonstration product as well as the NASA SPoRT / Meteorological Development Laboratory's total lightning tracking tool. These observations and tools identified several contributions. Two distinct lightning jumps at 1908 and 1928 UTC provided a lead time of 19 minutes ahead of severe hail and 26 minutes ahead of the Moore, Oklahoma tornado's touchdown. These observations provide strong situational awareness to forecasters, as the lightning jumps are related to the rapid strengthening of the storm's updraft and mesocyclone and serve as a precursor to the stretching of the storm vortex ahead severe weather.

Traffic sharing algorithms for hybrid mobile networks

NASA Technical Reports Server (NTRS)

Arcand, S.; Murthy, K. M. S.; Hafez, R.

1995-01-01

In a hybrid (terrestrial + satellite) mobile personal communications networks environment, a large size satellite footprint (supercell) overlays on a large number of smaller size, contiguous terrestrial cells. We assume that the users have either a terrestrial only single mode terminal (SMT) or a terrestrial/satellite dual mode terminal (DMT) and the ratio of DMT to the total terminals is defined gamma. It is assumed that the call assignments to and handovers between terrestrial cells and satellite supercells take place in a dynamic fashion when necessary. The objectives of this paper are twofold, (1) to propose and define a class of traffic sharing algorithms to manage terrestrial and satellite network resources efficiently by handling call handovers dynamically, and (2) to analyze and evaluate the algorithms by maximizing the traffic load handling capability (defined in erl/cell) over a wide range of terminal ratios (gamma) given an acceptable range of blocking probabilities. Two of the algorithms (G & S) in the proposed class perform extremely well for a wide range of gamma.

Local and average structure of Mn- and La-substituted BiFeO3

NASA Astrophysics Data System (ADS)

Jiang, Bo; Selbach, Sverre M.

2017-06-01

The local and average structure of solid solutions of the multiferroic perovskite BiFeO3 is investigated by synchrotron X-ray diffraction (XRD) and electron density functional theory (DFT) calculations. The average experimental structure is determined by Rietveld refinement and the local structure by total scattering data analyzed in real space with the pair distribution function (PDF) method. With equal concentrations of La on the Bi site or Mn on the Fe site, La causes larger structural distortions than Mn. Structural models based on DFT relaxed geometry give an improved fit to experimental PDFs compared to models constrained by the space group symmetry. Berry phase calculations predict a higher ferroelectric polarization than the experimental literature values, reflecting that structural disorder is not captured in either average structure space group models or DFT calculations with artificial long range order imposed by periodic boundary conditions. Only by including point defects in a supercell, here Bi vacancies, can DFT calculations reproduce the literature results on the structure and ferroelectric polarization of Mn-substituted BiFeO3. The combination of local and average structure sensitive experimental methods with DFT calculations is useful for illuminating the structure-property-composition relationships in complex functional oxides with local structural distortions.

Local and average structure of Mn- and La-substituted BiFeO 3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiang, Bo; Selbach, Sverre M.

2017-06-01

The local and average structure of solid solutions of the multiferroic perovskite BiFeO 3 is investigated by synchrotron X-ray diffraction (XRD) and electron density functional theory (DFT) calculations. The average experimental structure is determined by Rietveld refinement and the local structure by total scattering data analyzed in real space with the pair distribution function (PDF) method. With equal concentrations of La on the Bi site or Mn on the Fe site, La causes larger structural distortions than Mn. Structural models based on DFT relaxed geometry give an improved fit to experimental PDFs compared to models constrained by the space groupmore » symmetry. Berry phase calculations predict a higher ferroelectric polarization than the experimental literature values, reflecting that structural disorder is not captured in either average structure space group models or DFT calculations with artificial long range order imposed by periodic boundary conditions. Only by including point defects in a supercell, here Bi vacancies, can DFT calculations reproduce the literature results on the structure and ferroelectric polarization of Mn-substituted BiFeO 3. The combination of local and average structure sensitive experimental methods with DFT calculations is useful for illuminating the structure-property-composition relationships in complex functional oxides with local structural distortions.« less

Severe storm electricity

NASA Technical Reports Server (NTRS)

Rust, W. D.; Macgorman, D. R.

1985-01-01

During FY-85, Researchers conducted a field program and analyzed data. The field program incorporated coordinated measurements made with a NASA U2. Results include the following: (1) ground truth measurements of lightning for comparison with those obtained by the U2; (2) analysis of dual-Doppler radar and dual-VHF lightning mapping data from a supercell storm; (3) analysis of synoptic conditions during three simultaneous storm systems on 13 May 1983 when unusually large numbers of positive cloud-to-ground (+CG) flashes occurred; (4) analysis of extremely low frequency (ELF) wave forms; and (5) an assessment of a cloud -ground strike location system using a combination of mobile laboratory and fixed-base TV video data.

First principles investigation of structural, vibrational and thermal properties of black and blue phosphorene

NASA Astrophysics Data System (ADS)

Arif Khalil, R. M.; Ahmad, Javed; Rana, Anwar Manzoor; Bukhari, Syed Hamad; Tufiq Jamil, M.; Tehreem, Tuba; Nissar, Umair

2018-05-01

In this investigation, structural, dynamical and thermal properties of black and blue phosphorene (P) are presented through the first principles calculations based on the density functional theory (DFT). These DFT calculations depict that due to the approximately same values of ground state energy at zero Kelvin and Helmholtz free energy at room-temperature, it is expected that both structures can coexist at transition temperature. Lattice dynamics of both phases were investigated by using the finite displacement supercell approach. It is noticed on the basis of harmonic approximation thermodynamic calculations that the blue phase is thermodynamically more stable than the black phase above 155 K.

Computational study of Li2OHCl as a possible solid state battery material

NASA Astrophysics Data System (ADS)

Howard, Jason; Holzwarth, N. A. W.

Preparations of Li2OHCl have recently been experimentally studied as solid state Li ion electrolytes. A disordered cubic phase is known to be stable at temperatures T >35o C. Following previous ideas, first principles supercells are constructed with up to 320 atoms to model the cubic phase. First principles molecular dynamics simulations of the cubic phase show Li ion diffusion occuring on the t =10-12 s time scale, at temperatures as low as T = 400 K. The structure of the lower temperature phase (T <35o C) is not known in detail. A reasonable model of this structure is developed by using the tetragonal ideal structure found by first principles simulations and a model Hamiltonian to account for alternative orientations of the OH groups. Supported by NSF Grant DMR-1507942. Thanks to Zachary D. Hood of GaTech and ORNL for introducing these materials to us.

Assessing a Tornado Climatology from Global Tornado Intensity Distributions.

NASA Astrophysics Data System (ADS)

Feuerstein, Bernold; Dotzek, Nikolai; Grieser, Jürgen

2005-02-01

Recent work demonstrated that the shape of tornado intensity distributions from various regions worldwide is well described by Weibull functions. This statistical modeling revealed a strong correlation between the fit parameters c for shape and b for scale regardless of the data source. In the present work it is shown that the quality of the Weibull fits is optimized if only tornado reports of F1 and higher intensity are used and that the c-b correlation does indeed reflect a universal feature of the observed tornado intensity distributions. For regions with likely supercell tornado dominance, this feature is the number ratio of F4 to F3 tornado reports R(F4/F3) = 0.238. The c-b diagram for the Weibull shape and scale parameters is used as a climatological chart, which allows different types of tornado climatology to be distinguished, presumably arising from supercell versus nonsupercell tornadogenesis. Assuming temporal invariance of the climatology and using a detection efficiency function for tornado observations, a stationary climatological probability distribution from large tornado records (U.S. decadal data 1950-99) is extracted. This can be used for risk assessment, comparative studies on tornado intensity distributions worldwide, and estimates of the degree of underreporting for areas with poor databases. For the 1990s U.S. data, a likely tornado underreporting of the weak events (F0, F1) by a factor of 2 can be diagnosed, as well as asymptotic climatological c,b values of c = 1.79 and b = 2.13, to which a convergence in the 1950-99 U.S. decadal data is verified.

Tornadogenesis via squall line and supercell interaction revisited - The 15 November 1989 Huntsville tornado

NASA Technical Reports Server (NTRS)

Goodman, Steven J.; Knupp, Kevin R.

1990-01-01

A case study analyzing the environmental setting and storm system morphology that provides observational evidence of a mechanism involving the interaction of a gust front with a preexisting mesocyclone is presented. This case serves to reemphasize the existence of a high conditional probability of tornado occurrence, given the merger of a gust front (or storm outflow) with a moderate to strong thunderstorm ahead of it. The resultant data serve to illustrate some important unresolved issues relevant to the severe weather warning system that involve the present and planned local warning and network radars, and future algorithms that might intelligently integrate other data sources and models with the radar data.

Efficient Ab initio Modeling of Random Multicomponent Alloys

DOE PAGES

Jiang, Chao; Uberuaga, Blas P.

2016-03-08

Here, we present in this Letter a novel small set of ordered structures (SSOS) method that allows extremely efficient ab initio modeling of random multi-component alloys. Using inverse II-III spinel oxides and equiatomic quinary bcc (so-called high entropy) alloys as examples, we also demonstrate that a SSOS can achieve the same accuracy as a large supercell or a well-converged cluster expansion, but with significantly reduced computational cost. In particular, because of this efficiency, a large number of quinary alloy compositions can be quickly screened, leading to the identification of several new possible high entropy alloy chemistries. Furthermore, the SSOS methodmore » developed here can be broadly useful for the rapid computational design of multi-component materials, especially those with a large number of alloying elements, a challenging problem for other approaches.« less

Role of defects in ferromagnetism in Zn1-xCoxO : A hybrid density-functional study

NASA Astrophysics Data System (ADS)

Patterson, C. H.

2006-10-01

Experimental studies of Zn1-xCoxO as thin films or nanocrystals have found ferromagnetism and Curie temperatures above room temperature and that p - or n -type doping of Zn1-xCoxO can change its magnetic state. Bulk Zn1-xCoxO with a low defect density and x in the range used in experimental thin-film studies exhibits ferromagnetism only at very low temperatures. Therefore defects in thin-film samples or nanocrystals may play an important role in promoting magnetic interactions between Co ions in Zn1-xCoxO . The mechanism of exchange coupling induced by defect states is considered and compared to a model for ferromagnetism in dilute magnetic semiconductors [T. Dietl , Science 287, 1019 (2000)]. The electronic structures of Co substituted for Zn in ZnO, Zn, and O vacancies, substituted N, and interstitial Zn in ZnO were calculated using the B3LYP hybrid density functional in a supercell. The B3LYP functional predicts a band gap of 3.34eV for bulk ZnO, close to the experimental value of 3.47eV . Occupied minority-spin Co 3d levels are at the top of the valence band and unoccupied levels lie above the conduction-band minimum. Majority-spin Co 3d levels hybridize strongly with bulk ZnO states. The neutral O vacancy defect level is predicted to lie deep in the band gap, and interstitial Zn is predicted to be a deep donor. The Zn vacancy is a deep acceptor, and the acceptor level for substituted N is at midgap. The possibility that p - or n -type dopants promote exchange coupling of Co ions was investigated by computing the total energies of magnetic states of ZnO supercells containing two Co ions and an oxygen vacancy, substituted N, or interstitial Zn in various charge states. The neutral N defect and the singly positively charged O vacancy are the only defects which strongly promote ferromagnetic exchange coupling of Co ions at intermediate range. Total energy calculations on supercells containing two O vacancies and one Zn vacancy clearly show that pairs of singly positively charged O vacancies are unstable with respect to dissociation into neutral and doubly positively charged vacancies; the oxygen vacancy is a “negative U ” defect. This apparently precludes simple charged O vacancies as a mediator of ferromagnetism in Zn1-xCoxO .

Quasiparticle dynamics and spin-orbital texture of the SrTiO3 two-dimensional electron gas.

PubMed

King, P D C; McKeown Walker, S; Tamai, A; de la Torre, A; Eknapakul, T; Buaphet, P; Mo, S-K; Meevasana, W; Bahramy, M S; Baumberger, F

2014-02-27

Two-dimensional electron gases (2DEGs) in SrTiO3 have become model systems for engineering emergent behaviour in complex transition metal oxides. Understanding the collective interactions that enable this, however, has thus far proved elusive. Here we demonstrate that angle-resolved photoemission can directly image the quasiparticle dynamics of the d-electron subband ladder of this complex-oxide 2DEG. Combined with realistic tight-binding supercell calculations, we uncover how quantum confinement and inversion symmetry breaking collectively tune the delicate interplay of charge, spin, orbital and lattice degrees of freedom in this system. We reveal how they lead to pronounced orbital ordering, mediate an orbitally enhanced Rashba splitting with complex subband-dependent spin-orbital textures and markedly change the character of electron-phonon coupling, co-operatively shaping the low-energy electronic structure of the 2DEG. Our results allow for a unified understanding of spectroscopic and transport measurements across different classes of SrTiO3-based 2DEGs, and yield new microscopic insights on their functional properties.

Self-Assembled Layered Supercell Structure of Bi2AlMnO6 with Strong Room-Temperature Multiferroic Properties.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Leigang; Boullay, Philippe; Lu, Ping

2017-02-01

Room-temperature (RT) multiferroics, possessing ferroelectricity and ferromagnetism simultaneously at RT, hold great promise in miniaturized devices including sensors, actuators, transducers, and multi-state memories. In this work, we report a novel 2D layered RT multiferroic system with self-assembled layered supercell structure consisting of two mismatch-layered sub-lattices of [Bi 3O 3+δ] and [MO 2] 1.84 (M=Al/Mn, simply named as BAMO), i.e., alternative layered stacking of two mutually incommensurate sublattices made of a three-layer-thick Bi-O slab and a one-layer-thick Al/Mn-O octahedra slab along the out-of-plane direction. Strong room-temperature multiferroic responses, e.g., ferromagnetic and ferroelectric properties, have been demonstrated and attributed to the highlymore » anisotropic 2D nature of the non-ferromagnetic and ferromagnetic sublattices which are highly mismatched. The work demonstrates an alternative design approach for new 2D layered oxide materials that hold promises as single-phase multiferroics, 2D oxides with tunable bandgaps, and beyond.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Leigang; Boullay, Philippe; Lu, Ping

Layered materials, e.g., graphene and transition metal (di)chalcogenides, holding great promises in nanoscale device applications have been extensively studied in fundamental chemistry, solid state physics and materials research areas. In parallel, layered oxides (e.g., Aurivillius and Ruddlesden–Popper phases) present an attractive class of materials both because of their rich physics behind and potential device applications. In this work, we report a novel layered oxide material with self-assembled layered supercell structure consisting of two mismatch-layered sublattices of [Bi 3O 3+δ] and [MO 2] 1.84 (M = Al/Mn, simply named BAMO), i.e., alternative layered stacking of two mutually incommensurate sublattices made ofmore » a three-layer-thick Bi–O slab and a one-layer-thick Al/Mn–O octahedra slab in the out-of-plane direction. Strong room-temperature ferromagnetic and piezoelectric responses as well as anisotropic optical property have been demonstrated with great potentials in various device applications. Furthermore, the realization of the novel BAMO layered supercell structure in this work has paved an avenue toward exploring and designing new materials with multifunctionalities.« less

Primal Eukaryogenesis: On the Communal Nature of Precellular States, Ancestral to Modern Life

PubMed Central

Egel, Richard

2012-01-01

This problem-oriented, exploratory and hypothesis-driven discourse toward the unknown combines several basic tenets: (i) a photo-active metal sulfide scenario of primal biogenesis in the porespace of shallow sedimentary flats, in contrast to hot deep-sea hydrothermal vent conditions; (ii) an inherently complex communal system at the common root of present life forms; (iii) a high degree of internal compartmentalization at this communal root, progressively resembling coenocytic (syncytial) super-cells; (iv) a direct connection from such communal super-cells to proto-eukaryotic macro-cell organization; and (v) multiple rounds of micro-cellular escape with streamlined reductive evolution-leading to the major prokaryotic cell lines, as well as to megaviruses and other viral lineages. Hopefully, such nontraditional concepts and approaches will contribute to coherent and plausible views about the origins and early life on Earth. In particular, the coevolutionary emergence from a communal system at the common root can most naturally explain the vast discrepancy in subcellular organization between modern eukaryotes on the one hand and both archaea and bacteria on the other. PMID:25382122

On the Possible Role of Gently Sloping Topography in Influencing the Nature of Convective Storms: A Case Study on the High Plains of the U. S.

NASA Astrophysics Data System (ADS)

Bluestein, H. B.; Weiss, C.; Rotunno, R.; Reif, D. W.; Romine, G. S.

2016-12-01

On 27 May 2015 a quasi-stationary supercell in the northern Texas Panhandle produced several tornadoes, before it evolved into a mesoscale convective system. The pre-storm environment was characterized by relatively weak midlevel winds from the west and surface winds from the south/southwest, such that the 0 - 6 km vertical shear was too weak for supercells to have evolved. There was, however, an increase in speed and backing of the surface wind to the easterly/southeasterly direction during the afternoon, so that the 0 - 6 km shear exceeded 20 m s-1, the approximate threshold for supercell formation. The approximate motion of a convective storm without taking into account shear-related or gust-front propagation is the mean wind in the lowest 6 km. With an increase in the easterly component of the surface winds, the mean wind in the lowest 6 km, in the absence of any increase in westerlies at 6 km, decreased. Some physical mechanisms that could be responsible for the backing and increase in easterly component of the surface wind are as follows: (a) the approach of a synoptic-scale, upper-level trough, with its attendant pre-trough, quasi-geostrophic-induced ascent accompanied by surface convergence, an increase in surface vorticity, and concomitant drop in surface pressure, so that east of the region of ascent a westward-directed pressure-gradient forced develops; (b) surface heating on a surface that slopes upward to the west, such that a westward-directed pressure-gradient force develops; (c) the westward movement of a low-level cold pool that had developed in pre-existing, upstream convective storms; (d) the downward mixing of easterly momentum aloft; and (e) the diurnal inertial oscillation in boundary-layer wind due to the diurnal change in vertical mixing of momentum. It is hypothesized that for this case the primary mechanism was (b). A WRF forecast is described in which evidence is presented in favor of our hypothesis. An estimate will also be given of how much backing and increase in surface wind could be explained by heating on the sloping terrain and also climatological changes in wind speed and direction during the afternoon based on surface mesonet data will be shown. The results of this study could have applications to the study of convection anywhere around the globe where there is gently sloping terrain.

H 2 Adsorbed Site-to-Site Electronic Delocalization within IRMOF-1: Understanding Non-Negligible Interactions at High Pressure

DOE PAGES

Wu, Jian; Kucukkal, Mustafa U.; Clark, Aurora E.

2016-07-15

Isoreticular metal organic frameworks (IRMOFs) have shown high uptake capabilities for storage of H 2 (11.5 wt % at 77 K and 170 bar). A significant literature has employed fragment models and a single adsorbed H 2 to identify adsorption sites within IRMOFs, as well as the necessary adsorbate–adsorbent interactions needed to reach sufficient adsorption enthalpy for practical usage, however at high pressures it remains to be seen if H 2···H 2 intermolecular interactions may influence the energetics. This study focuses upon IRMOF-1 (also known as MOF-5), and examines the individual H 2 stabilization energies at different sites using Möller–Plessetmore » perturbation theory and density functional theory alongside chemical models that consist of isolated fragment models and a cubic super cell cluster consisting of both the face- and edge-cube’s of IRMOF-1. Optimization of twenty stable configurations of singly adsorbed H 2 in the super-cell cluster is observed to be essential to obtain energy ordering of the five primary sites consistent with experiment and prior benchmark calculations (α >> β > γ > δ ≈ ε). To examine site-to-site interactions that may occur in the high-pressure regime, 64 co-adsorbed H2 within a super-cell cluster have been studied (a theoretical maximum of all adsorption sites, 14 wt %). There, delocalization and/or charge transfer of electrons is observed from the σ orbitals of the H 2 bound at the γ positions into the σ* orbitals of H 2 bound at the α sites leads to stabilization of the interaction of H 2 at the γ, by 1.4 kJ/mol, respectively (using M06-2X/LANL2DZ). Furthermore, this effect has been confirmed to be charge transfer, and not a manifestation of enhanced dispersion at high loading, through natural bond order (NBO) analysis and by comparisons of the square of off-diagonal NBO Fock matrix elements for both density functionals that account for dispersion interactions and Hartree–Fock calculations that ignore dispersion.« less

Elastic and optical properties of Cu2ZnSn(SexS1 - x)4 alloys: density functional calculations

NASA Astrophysics Data System (ADS)

Camps, I.; Coutinho, J.; Mir, M.; da Cunha, A. F.; Rayson, M. J.; Briddon, P. R.

2012-11-01

Cu2ZnSn(S1 - xSex)4 (CZT(S, Se)) is emerging as a very credible alternative to CuIn1 - xGaxSe2 (CIGS) as the absorber layer for thin film solar cells. The former compound has the important advantage of using abundant Zn and Sn instead of the expensive In and Ga. A better understanding of the properties of CZT(S, Se) is being sought through experimental and theoretical means. Thus far, however, very little is known about the fundamental properties of the CZT(S, Se) alloys. In this work, theoretical studies on the structural, elastic, electronic and optical properties of CZT(S, Se) alloys through first-principles calculations are reported. We use a density functional code (aimpro), along with the Padé parametrization for the local density approximation to the exchange correlation potential. For the alloying calculations we employed 64 atom supercells (approximately cubic) with a 2 × 2 × 2 k-point sampling set. These supercells possess a total of 32 chalcogen species and the CZTSexS1 - x alloys are described by using the ordered alloy approximation. Accordingly, to create a perfectly diluted alloying host, the species type of the 32 chalcogen sites is selected randomly with uniform probability x and 1 - x for Se and S, respectively. Properties of alloys (structural, elastic, electronic and optical) are obtained by averaging the results of ten supercell configurations generated for each composition. For each configuration, lattice vectors and atomic positions were allowed to relax (although enforcing the tetragonal lattice type) and the Murnaghan equation of state was fitted to the total energy data. The results presented here permit a better understanding of the properties of the CZT(S, Se) alloys which in turn result in the design of more efficient solar cells.

Half-metallic ferromagnetism prediction in MoS2-based two-dimensional superlattice from first-principles

NASA Astrophysics Data System (ADS)

Wen, Yan-Ni; Gao, Peng-Fei; Xia, Ming-Gang; Zhang, Sheng-Li

2018-03-01

Half-metallic ferromagnetism (HMFM) has great potential application in spin filter. However, it is extremely rare, especially in two-dimensional (2D) materials. At present, 2D materials have drawn international interest in spintronic devices. Here, we use ab initio density functional theory (DFT) calculations to study the structural stability and electrical and magnetic properties of the MoS2-based 2D superlattice formed by inserting graphene hexagonal ring in 6 × 6 × 1 MoS2 supercell. Two kinds of structures with hexagonal carbon ring were predicted with structural stability and were shown HMFM. The two structures combine the spin transport capacity of graphene with the magnetism of the defective 2D MoS2. And they have strong covalent bonding between the C and S or Mo atoms near the interface. This work is very useful to help us to design reasonable MoS2-based spin filter.

Effect of Electromechanical Properties in Mn-doped BaTiO3

NASA Astrophysics Data System (ADS)

Takenaka, Hiroyuki; Cohen, R. E.

Experimental studies reported that Mn doping in BaTiO3 could improve their electromechanical properties. In addition, ageing process gives rise to a significant reversible strain effect. Performing density functional theory (DFT) calculations, we find that Mn dopant with oxygen vacancy induces local electric field of 20 MV/m in 2x2x2 (39 atom) supercell. In order to understand effects of the electromechanical properties from phenomenological point of view, we optimize electric enthalpies in Landau-Devonshire model, parametrized from DFT results, under applying electric fields. We show dielectric constant and piezoelectric coefficients from the optimized polarization paths. supported by ONR, the ERC Advanced Grant ToMCaT, and the Carnegie Institution for Science.

Computational simulation of the effects of oxygen on the electronic states of hydrogenated 3C-porous SiC

PubMed Central

2012-01-01

A computational study of the dependence of the electronic band structure and density of states on the chemical surface passivation of cubic porous silicon carbide (pSiC) was performed using ab initio density functional theory and the supercell method. The effects of the porosity and the surface chemistry composition on the energetic stability of pSiC were also investigated. The porous structures were modeled by removing atoms in the [001] direction to produce two different surface chemistries: one fully composed of silicon atoms and one composed of only carbon atoms. The changes in the electronic states of the porous structures as a function of the oxygen (O) content at the surface were studied. Specifically, the oxygen content was increased by replacing pairs of hydrogen (H) atoms on the pore surface with O atoms attached to the surface via either a double bond (X = O) or a bridge bond (X-O-X, X = Si or C). The calculations show that for the fully H-passivated surfaces, the forbidden energy band is larger for the C-rich phase than for the Si-rich phase. For the partially oxygenated Si-rich surfaces, the band gap behavior depends on the O bond type. The energy gap increases as the number of O atoms increases in the supercell if the O atoms are bridge-bonded, whereas the band gap energy does not exhibit a clear trend if O is double-bonded to the surface. In all cases, the gradual oxygenation decreases the band gap of the C-rich surface due to the presence of trap-like states. PMID:22913486

An isolated tornadic supercell of 14 July 2012 in Poland - A prediction technique within the use of coarse-grid WRF simulation

NASA Astrophysics Data System (ADS)

Taszarek, Mateusz; Czernecki, Bartosz; Walczakiewicz, Szymon; Mazur, Andrzej; Kolendowicz, Leszek

2016-09-01

On 14 July 2012 a shortwave trough with a cold front passed through Poland. A few tornadoes were reported in the north central part of the country within an isolated cyclic supercell. The cell moved along the thermal and moisture horizontal gradients and the support of a synoptic scale lift. An analysis allowed for setting up four tornado damage tracks in a distance of 100 km and with a total length of 60 km. Tornadoes damaged 105 buildings with predominant intensity of F1-F2/T3-T4 (maximum F3/T6) in Fujita/TORRO scale, caused 1 fatality, 10 injures and felled 500 hectares of Bory Tucholskie forest. The main aim of this article was to analyze this event and assess the possibilities of its short-term prediction. In order to achieve this, a model forecast data derived from WRF-ARW simulation with a spatial resolution of 15 km and initial conditions extracted from 0000 UTC GFS was used. An analysis yielded that the cell moved in the environment of a low lifting condensation level, rich boundary layer's moisture content and a steepening vertical lapse rates that provided the presence of a thermodynamic instability. A wind vectors tilting with height and an increased vertical wind shear occurred as well. A forecasting method that combined a Universal Tornadic Index composite parameter with a convective precipitation filter showed that convective cells at 1500 UTC in the north central Poland had a potential to become tornadic. Within the use of a proposed methodology, it was possible to issue a tornado forecast for the areas where an index pointed the risk.

Structural and electronic properties of GaN nanowires with embedded In{sub x}Ga{sub 1−x}N nanodisks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kioseoglou, J., E-mail: sifisl@auth.gr; Pavloudis, Th.; Kehagias, Th.

2015-07-21

In the present study, the effects of various types of strain and indium concentration on the total energy and optoelectronic properties of GaN nanowires (NWs) with embedded In{sub x}Ga{sub 1−x}N nanodisks (NDs) are examined. In particular, the bi-axial, hydrostatic, and uniaxial strain states of the embedded In{sub x}Ga{sub 1−x}N NDs are investigated for multiple In concentrations. Density functional theory is employed to calculate the band structure of the NWs. The theoretical analysis finds that the supercell-size-dependent characteristics calculated for our 972-atom NW models are very close to the infinite supercell-size limit. It is established that the embedded In{sub x}Ga{sub 1−x}Nmore » NDs do not induce deep states in the band gap of the NWs. A bowing parameter of 1.82 eV is derived from our analysis in the quadratic Vegard's formula for the band gaps at the various In concentrations of the investigated In{sub x}Ga{sub 1−x}N NDs in GaN NW structures. It is concluded that up to ∼10% of In, the hydrostatic strain state is competitive with the bi-axial due to the radial absorption of the strain on the surfaces. Above this value, the dominant strain state is the bi-axial one. Thus, hydrostatic and bi-axial strain components coexist in the embedded NDs, and they are of different physical origin. The bi-axial strain comes from growth on lattice mismatched substrates, while the hydrostatic strain originates from the lateral relaxation of the surfaces.« less

Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN)(1-x)(ZnO)(x).

PubMed

Liu, Jian; Pedroza, Luana S; Misch, Carissa; Fernández-Serra, Maria V; Allen, Philip B

2014-07-09

We present total energy and force calculations for the (GaN)1-x(ZnO)x alloy. Site-occupancy configurations are generated from Monte Carlo (MC) simulations, on the basis of a cluster expansion model proposed in a previous study. Local atomic coordinate relaxations of surprisingly large magnitude are found via density-functional calculations using a 432-atom periodic supercell, for three representative configurations at x = 0.5. These are used to generate bond-length distributions. The configurationally averaged composition- and temperature-dependent short-range order (SRO) parameters of the alloys are discussed. The entropy is approximated in terms of pair distribution statistics and thus related to SRO parameters. This approximate entropy is compared with accurate numerical values from MC simulations. An empirical model for the dependence of the bond length on the local chemical environments is proposed.

Compositional bowing of band energies and their deformation potentials in strained InGaAs ternary alloys: A first-principles study

NASA Astrophysics Data System (ADS)

Khomyakov, Petr A.; Luisier, Mathieu; Schenk, Andreas

2015-08-01

Using first-principles calculations, we show that the conduction and valence band energies and their deformation potentials exhibit a non-negligible compositional bowing in strained ternary semiconductor alloys such as InGaAs. The electronic structure of these compounds has been calculated within the framework of local density approximation and hybrid functional approach for large cubic supercells and special quasi-random structures, which represent two kinds of model structures for random alloys. We find that the predicted bowing effect for the band energy deformation potentials is rather insensitive to the choice of the functional and alloy structural model. The direction of bowing is determined by In cations that give a stronger contribution to the formation of the InxGa1-xAs valence band states with x ≳ 0.5, compared to Ga cations.

Analyzing the properties of acceptor mode in two-dimensional plasma photonic crystals based on a modified finite-difference frequency-domain method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Hai-Feng, E-mail: hanlor@163.com; Nanjing Artillery Academy, Nanjing 211132; Ding, Guo-Wen

2015-05-15

In this paper, the properties of acceptor mode in two-dimensional plasma photonic crystals (2D PPCs) composed of the homogeneous and isotropic dielectric cylinders inserted into nonmagnetized plasma background with square lattices under transverse-magnetic wave are theoretically investigated by a modified finite-difference frequency-domain (FDFD) method with supercell technique, whose symmetry of every supercell is broken by removing a central rod. A new FDFD method is developed to calculate the band structures of such PPCs. The novel FDFD method adopts a general function to describe the distribution of dielectric in the present PPCs, which can easily transform the complicated nonlinear eigenvalue equationmore » to the simple linear equation. The details of convergence and effectiveness of proposed FDFD method are analyzed using a numerical example. The simulated results demonstrate that the enough accuracy of the proposed FDFD method can be observed compared to the plane wave expansion method, and the good convergence can also be obtained if the number of meshed grids is large enough. As a comparison, two different configurations of photonic crystals (PCs) but with similar defect are theoretically investigated. Compared to the conventional dielectric-air PCs, not only the acceptor mode has a higher frequency but also an additional photonic bandgap (PBG) can be found in the low frequency region. The calculated results also show that PBGs of proposed PPCs can be enlarged as the point defect is introduced. The influences of the parameters for present PPCs on the properties of acceptor mode are also discussed in detail. Numerical simulations reveal that the acceptor mode in the present PPCs can be easily tuned by changing those parameters. Those results can hold promise for designing the tunable applications in the signal process or time delay devices based on the present PPCs.« less

The Impact on Simulated Storm Structure and Intensity of Variations in the Lifted Condensation Level and the Level of Free Convection

NASA Technical Reports Server (NTRS)

McCaul, Eugene W., Jr.; Cohen, Charles; Arnold, James E. (Technical Monitor)

2001-01-01

The sensitivities of convective storm structure and intensity to changes in the altitudes of the prestorm environmental lifted condensation level and level of free convection axe studied using a full-physics three-dimensional cloud model. Matrices of simulations are conducted for a range of LCL=LFC altitudes, using a single moderately-sheared curved hodograph trace in conjunction with 1 convective available potential energy values of either 800 or 2000 J/kg, with the matrices consisting of all four combinations of two distinct choices of buoyancy and shear profile shape. For each value of CAPE, the LCL=LFC altitudes are also allowed to vary in a series of simulations based on the most highly compressed buoyancy and shear profiles for that CAPE, with the environmental buoyancy profile shape, subcloud equivalent potential temperature, subcloud lapse rates of temperature and moisture, and wind profile held fixed. For each CAPE, one final simulation is conducted using a near optimal LFC, but a lowered LCL, with a neutrally buoyant environmental thermal profile specified in between. Results show that, for the buoyancy-starved small-CAPE environments, the simulated storms are supercells and are generally largest and most intense when LCL=LFC altitudes lie in the approximate range 1.5-2.5 km above the surface. The simulations show similar trends for the shear-starved large-CAPE environments, except that conversion from supercell to multicell morphology frequently occurs when the LCL is high. For choices of LCL=LFC height within the optimal 1.5-2.5 km range, peak storm updraft overturning efficiency may approaches unity relative to parcel theory, while for lower LCL=LFC heights, overturning efficiency is reduced significantly. The enhancements of overturning efficiency and updraft diameter with increasing LFC height are shown to be the result of systematic increases in the mean equivalent potential temperature of the updraft at cloud base. For the shear-starved environments, the tendency for outflow dominance is eliminated, but a large overturning efficiency maintained, when a low LCL is used in conjunction with a high LFC. The result regarding outflow dominance at high LCL is consistent with expectations, but the beneficial effect of a high LFC on convective overturning efficiency has not previously been widely recognized. The simulation findings here also appear to be consistent with statistics from previous severe storm environment climatologies, but provide a new framework for interpreting those statistics.

First-principles calculations of lattice dynamics and thermal properties of polar solids

DOE PAGES

Wang, Yi; Shang, Shun -Li; Fang, Huazhi; ...

2016-05-13

Although the theory of lattice dynamics was established six decades ago, its accurate implementation for polar solids using the direct (or supercell, small displacement, frozen phonon) approach within the framework of density-function-theory-based first-principles calculations had been a challenge until recently. It arises from the fact that the vibration-induced polarization breaks the lattice periodicity, whereas periodic boundary conditions are required by typical first-principles calculations, leading to an artificial macroscopic electric field. In conclusion, the article reviews a mixed-space approach to treating the interactions between lattice vibration and polarization, its applications to accurately predicting the phonon and associated thermal properties, and itsmore » implementations in a number of existing phonon codes.« less

Calculated defect levels in GaN and AlN and their pressure coefficients

NASA Astrophysics Data System (ADS)

Gorczyca, I.; Svane, A.; Christensen, N. E.

1997-03-01

Using the Green's function technique based on the linear muffin-tin orbital method in the atomic-spheres approximation we perform self-consistent calculations of the electronic structure of native defects and other impurities in cubic GaN and AlN. Vacancies, antisites and interstitials and some of the most common dopants such as Zn, Mg, Cd, C and Ge are investigated in different charge states. To examine the lattice relaxation effects the super-cell approach in connection with the full-potential linear muffin-tin-orbital method is applied to the aluminum vacancy and the nitrogen antisite in AlN. The influence of hydrostatic pressure on the energy positions of some defect states is also studied.

Large scale atomistic simulation of single-layer graphene growth on Ni(111) surface: molecular dynamics simulation based on a new generation of carbon-metal potential

NASA Astrophysics Data System (ADS)

Xu, Ziwei; Yan, Tianying; Liu, Guiwu; Qiao, Guanjun; Ding, Feng

2015-12-01

To explore the mechanism of graphene chemical vapor deposition (CVD) growth on a catalyst surface, a molecular dynamics (MD) simulation of carbon atom self-assembly on a Ni(111) surface based on a well-designed empirical reactive bond order potential was performed. We simulated single layer graphene with recorded size (up to 300 atoms per super-cell) and reasonably good quality by MD trajectories up to 15 ns. Detailed processes of graphene CVD growth, such as carbon atom dissolution and precipitation, formation of carbon chains of various lengths, polygons and small graphene domains were observed during the initial process of the MD simulation. The atomistic processes of typical defect healing, such as the transformation from a pentagon into a hexagon and from a pentagon-heptagon pair (5|7) to two adjacent hexagons (6|6), were revealed as well. The study also showed that higher temperature and longer annealing time are essential to form high quality graphene layers, which is in agreement with experimental reports and previous theoretical results.To explore the mechanism of graphene chemical vapor deposition (CVD) growth on a catalyst surface, a molecular dynamics (MD) simulation of carbon atom self-assembly on a Ni(111) surface based on a well-designed empirical reactive bond order potential was performed. We simulated single layer graphene with recorded size (up to 300 atoms per super-cell) and reasonably good quality by MD trajectories up to 15 ns. Detailed processes of graphene CVD growth, such as carbon atom dissolution and precipitation, formation of carbon chains of various lengths, polygons and small graphene domains were observed during the initial process of the MD simulation. The atomistic processes of typical defect healing, such as the transformation from a pentagon into a hexagon and from a pentagon-heptagon pair (5|7) to two adjacent hexagons (6|6), were revealed as well. The study also showed that higher temperature and longer annealing time are essential to form high quality graphene layers, which is in agreement with experimental reports and previous theoretical results. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr06016h

Oxygen vacancy diffusion in bulk SrTiO3 from density functional theory calculations

DOE PAGES

Zhang, Lipeng; Liu, Bin; Zhuang, Houlong; ...

2016-04-01

Point defects and point defect diffusion contribute significantly to the properties of perovskite materials. However, even for the prototypical case of oxygen vacancies in SrTiO 3 (STO), predictions vary widely. Here we present a comprehensive and systematic study of the diffusion barriers for this material. We use density functional theory (DFT) and assess the role of different cell sizes, density functionals, and charge states. Our results show that vacancy-induced octahedral rotations, which are limited by the boundary conditions of the supercell, can significantly affect the computed oxygen vacancy diffusion energy barrier. The diffusion energy barrier of a charged oxygen vacancymore » is lower than that of a neutral one. Unexpectedly, we find that with increasing supercell size, the effects of the oxygen vacancy charge state, the type of DFT exchange and correlation functional on the energy barrier diminish, and the different DFT predictions asymptote to a value in the range of 0.39-0.49 eV. This work provides important insight and guidance that should be considered for investigations of point defect diffusion in other perovskite materials and in oxide superlattices.« less

The 2008 Super Tuesday Tornado Outbreak: Synthetic Dual Doppler Analysis of Contrasting Tornadic Storm Types

NASA Technical Reports Server (NTRS)

Knupp, Kevin R.; Coleman, Timothy; Carey, Larry; Peterson, Walt; Elkins, Calvin

2008-01-01

During the Super Tuesday Tornado Outbreak on 5-6 February, a significant number of storms passed within about 40 km of WSR-88D radars. This distance, combined with the significant motion vector (from the southwest at 20-25 m per second) of relatively steady storms, is amenable to a synthetic dual Doppler analysis during the times when the storms passed the WSR-88D locations. Nine storms will be analyzed using the SDD technique. The following table provides their general characteristics and nearest approach to the 88D radars. For this data set, storm structure ranges from isolated supercell to QLCS. Each storm will be analyzed for a 40-60 min period during passage by the WSR-88D radar to determine general storm properties. Analysis of high-resolution single Doppler data around the time of passage (plus or minus 30 min), combined with 1-2 SDD analyses, will be used to examine the kinematic structure of low-level circulations (e.g., mesocyclone, downdraft) and the relation to the parent storm. This analysis may provide insights on the fundamental differences between cyclonic circulations in supercell storms and those within QCLS's.

Cloud-to-Ground Lightning Characteristics of a Major Tropical Cyclone Tornado Outbreak

NASA Technical Reports Server (NTRS)

McCaul, Eugene W., Jr.; Buechler, Dennis; Goodman, Steven J.

1999-01-01

A comprehensive analysis has been conducted of the cloud-to-ground lightning activity occurring within a landfalling tropical cyclone that produced an outbreak of strong and damaging tornadoes. Radar data indicate that 12 convective cells were responsible for 29 tornadoes, several of which received an F3 intensity rating, in the southeastern United States on 16 August 1994 within the remnants of Tropical Storm Beryl. Of these 12 tornadic storms, the most active cell produced 315 flashes over a 5.5 hour period, while the other storms were less active. Three tornadic storms failed to produce any CG lightning at all. In general, the tornadic storms were more active electrically than other non-tornadic cells within Beryl's remnants, although the flash rates were rather modest by comparison with significant midlatitude severe storm events. Very few positive polarity flashes were found in the Beryl outbreak. During some of the stronger tornadoes, CG flash rates in the parent storms showed sharp transient decreases. Doppler radar data suggest the stronger tornadic storms were small supercells, and the lightning data indicate these storms exhibited lightning characteristics similar to those found in heavy-precipitation supercell storms.

An Ionospheric Response to the 2013 Moore EF5 Tornad, Detected By High-Resolution GPS-TEC Observations

NASA Astrophysics Data System (ADS)

Kubota, M.; Nishioka, M.; Tsugawa, T.; Ishii, M.

2014-12-01

We observed clear concentric waves and short-period oscillations in the ionosphere after the EF5 tornado hit Moore, Oklahoma, USA, on 20 May 2013 using a dense wide-coverage ionospheric total electron content (TEC) observation in North America. These concentric waves were non-dispersive waves with a horizontal wavelength of ~120 km and a period of ~13 minutes. They were observed for more than seven hours throughout North America. TEC oscillations with a period of ~4 minutes were also observed in the south of Moore for more than eight hours. Comparison between the TEC observation and the infrared cloud image from the GOES satellite indicates that the concentric waves were caused by supercells rather than the tornados themselves. Backward ray-tracing analysis suggests that the leaking of atmospheric waves in a thermal duct excited AGWs in the ionosphere. The short-period TEC oscillation could be explained by the acoustic resonance triggered by strong long-lasting supercells. This observational result provides the first clear evidence of a severe meteorological event causing atmospheric waves propagating upward in the upper atmosphere and reaching the ionosphere.

Physical Patterns Associated with 27 April 2011 Tornado Outbreak

NASA Astrophysics Data System (ADS)

Ramos, Fernanda; Salem, Thomas

2012-02-01

The National Weather Service office in Memphis, Tennessee has aimed their efforts to improve severe tornado forecasting. Everything is not known about tornadogenesis, but one thing is: tornadoes tend to form within supercell thunderstorms. Hence, 27 April 2011 and 25 May 2011 were days when a Tornado Outbreak was expected to arise. Although 22 tornadoes struck the region on 27 April 2011, only 1 impacted the area on 25 May 2011. In order to understand both events, comparisons of their physical features were made. These parameters were studied using the Weather Event Simulator system and the NOAA/NWS Storm Prediction database. This research concentrated on the Surface Frontal Analysis, NAM40 700mb Dew-Points, NAM80 250mb Wind Speed and NAM20 500mb Vorticity images as well as 0-6 km Shear, MUCAPE and VGP mesoscale patterns. As result of this research a Dry-Line ahead of a Cold Front, Dew-points 5C and higher, and high Vorticity values^ were synoptic patterns that influenced to the formation of supercell tornadoes. Finally, MUCAPE and VGP favored the possibility of tornadoes occurrence on 25 May 2011, but shear was the factor that made 27 April 2011 a day for a Tornado Outbreak weather event.

Coherent, atomically thin transition-metal dichalcogenide superlattices with engineered strain

NASA Astrophysics Data System (ADS)

Xie, Saien; Tu, Lijie; Han, Yimo; Huang, Lujie; Kang, Kibum; Lao, Ka Un; Poddar, Preeti; Park, Chibeom; Muller, David A.; DiStasio, Robert A.; Park, Jiwoong

2018-03-01

Epitaxy forms the basis of modern electronics and optoelectronics. We report coherent atomically thin superlattices in which different transition metal dichalcogenide monolayers—despite large lattice mismatches—are repeated and laterally integrated without dislocations within the monolayer plane. Grown by an omnidirectional epitaxy, these superlattices display fully matched lattice constants across heterointerfaces while maintaining an isotropic lattice structure and triangular symmetry. This strong epitaxial strain is precisely engineered via the nanoscale supercell dimensions, thereby enabling broad tuning of the optical properties and producing photoluminescence peak shifts as large as 250 millielectron volts. We present theoretical models to explain this coherent growth and the energetic interplay governing the ripple formation in these strained monolayers. Such coherent superlattices provide building blocks with targeted functionalities at the atomically thin limit.

Engineered second-harmonic diffraction from highly transmissive metasurfaces composed of complementary split-ring resonators.

PubMed

Yang, Xin; Zhang, Chi; Wan, Mingjie; Chen, Zhuo; Wang, Zhenlin

2016-07-01

We theoretically and experimentally investigated the optical second-harmonic (SH) diffraction from metasurfaces based on gold complementary split-ring resonators (CSRRs). We have demonstrated that the generated SH currents are mostly parallel to the incident polarization and are asymmetric with respect to the base of a CSRR, thus allowing us to impose the phase change of π on the SH radiation by reversing the CSRR's orientation. We verified this concept of geometry-induced nonlinear phase by designing and fabricating a nonlinear metasurface consisting of supercells of CSRRs with opposite orientations that can function as a SH beam splitter. The ability to control the phase of the local nonlinearity coupled with the high transmittance at both fundamental and SHG wavelengths makes the CSRRs good candidates for the construction of highly efficient three-dimensional nonlinear metamaterials and suitable for applications in nonlinear beam shaping.

Unusual doping effect of non-magnetic ion on magnetic properties of CuFe1-xGaxO2

NASA Astrophysics Data System (ADS)

Shi, Liran; Jin, Zhao; Chen, Borong; Xia, Nianming; Zuo, Huakun; Wang, Yeshuai; Ouyang, Zhongwen; Xia, Zhengcai

2014-12-01

The structural and magnetic properties of nonmagnetic Ga3+ ion doped CuFe1-xGaxO2 (x=0, 0.02, 0.03, and 0.05) single crystal samples have been investigated. In pulsed high magnetic fields, the field-induced multi-step transitions were observed in all the samples. Compared with pure CuFeO2, the transition temperatures, critical magnetic fields decrease and the magnetic hysteresis of the doped samples become small, which may result from the partial release of the spin frustration and the changes of the magnetic coupling both inter- and intra-planes due to the Ga3+ dopant. The magnetization measurements show an abnormal dilution behavior, especially in a lower temperature region, the magnetic moment was enhanced due to the nonmagnetic Ga3+ ion doping, the enhancement becomes more obviously in the sample with the Ga3+ doping level of x=0.03. These results may connected with the substitution of nonmagnetic Ga3+ ions destroying the stability of ground state and affecting the stability of the ferroelectricity incommensurate phase. Based on the experimental results, a super-cell model and their magnetic diagram were assumed.

Case study: An isolated severe storm with giant hail hit Slovenian capital city Ljubljana on May 25th 2009

NASA Astrophysics Data System (ADS)

Korosec, M.

2009-09-01

Introduction A quite unusual weather pattern for month of May with first and early season heat wave of year 2009 resulted in several days of active severe storms across central Europe and Alpine region. Synoptic situation On May 25th 2009, an omega block pattern with strong upper-level subtropical ridge extending over Mediterranean and Balkan Peninsula brought stable and warm conditions into Southern Europe. Elsewhere, two large-scale troughs were located over Western and Eastern Europe with very unstable environment. On the nose of the Mediterranean ridge a jet streak with moderate shear was placed while over the Southern Alpine region only weak shear was placed over Slovenia. Rich boundary layer moisture and steep lapse rates within an elevated mixed layer favored extreme amounts of CAPE. After strong diurnal heating and surface wind convergence along the local topography a few convective cells were triggered in the mountainous terrain while deep moist convection over the rest of Slovenia was trapped by the strong capping inversion. In late afternoon several cells from the mountainous terrain interfered with each other and explosive convective cell was initiated along their outflow boundaries. Increasing near surface southeasterly wind flow supported enhanced low-level shear and storm relative helicity which caused this cell to very rapidly grown into an organized supercell storm on the flat terrain in northern Slovenia. This supercell then started racing southeastwards towards Ljubljana, a capital city of Slovenia. It caused extensive hail damage with very large to giant hailstones up to 7cm in diameter falling over parts of Ljubljana and areas north and southeast of the city. Presentation of research This case study will go through a research of this very damaging hailstorm, throughout a detailed analysis of the synoptic situation including analysis of satellite, radar and surface observations. At first, forecasting models did not suggest organized convection and severe storms to occur given the only weak wind shear forecasted, while there was extreme amount of instability with CAPE exceeding 2500 J/kg expected. But then, according to the closest modified 12 UTC skew-t diagrams from Udine and unfolding evolution, better instability with CAPE values over 3000 J/kg and moderate near 20m/s 0-6km bulk shear were favorable enough for rapid organization of this isolated storm into such a dangerous severe hailstorm. This paper will also present a visual analysis of this storm as classic textbook supercell structure with accompanied features was documented by many storm chasers from nearby. References - EARS/ARSO radar, satellite and surface observation data (www.arso.gov.si) - GFS/ALADIN forecasting model maps (wetterzentrale.de, www.arso.gov.si) - ESTOFEX convective outlook for May 25th 2009 (www.estofex.org) - EUMETSAT satellite images (www.eumetsat.int) - Administration of Civil Protection and Disaster Relief (www.sos112.si) - EARS/ARSO article: "Porocilo o neurjih 25. maja 2009" (www.arso.gov.si) - Skywarn Slovenia article: "Analiza supercelične nevihte z debelo točo nad Ljubljano 25. maja, 2009" (www.skywarn.si) - ESSL/ESWD database storm reports

Synoptic Regulation of The 3 May 1999 Oklahoma Tornado Outbreak

NASA Astrophysics Data System (ADS)

Schultz, D. M.; Roebber, P. J.; Romero, R.

Despite the relatively successful long-lead-time forecasts of the storms during the 3 May 1999 tornadic outbreak in Oklahoma and Kansas, forecasters were unable to predict with confidence details concerning convective initiation and convective mode. The forecasters identified three synoptic processes they were monitoring for clues as to how the event would unfold. These elements were (a) the absence of strong surface convergence along a dryline in western Oklahoma and the Texas panhandle, (b) the presence of a cirrus shield that was hypothesized to limit surface heating, and (c) the arrival into Oklahoma of an upper-level wind-speed maximum (associated with the so- called southern PV anomaly) that was responsible for favorable synoptic-scale ascent and the cirrus shield. The Pennsylvania State University/National Center for Atmospheric Research Mesoscale Model Version 5 (MM5) is used in forecast mode (using the operational AVN run data to provide initial and lateral boundary conditions) to explore the sen- sitivity of the outbreak to these features using simulations down to 2-km horizontal grid spacing. A 30-h control simulation is compared to the available observations and captures important qualitative characteristics of the event, including convective initi- ation east of the dryline and organization of mesoscale convective systems into long lived, long-track supercells. Additional simulations in which the initial strength of the southern PV anomaly is altered suggest that synoptic regulation of the 3 May 1999 event was imposed by the effects of the southern PV anomaly. The model results in- dicate that: (1) convective initiation in the weakly forced environment was achieved through modification of the existing cap through both surface heating and synoptic- scale ascent associated with the southern PV anomaly; (2) supercellular organization was supported regardless of the strength of the southern PV anomaly, although weak- to-moderate forcing from this feature was most conducive to the production of long lived supercells and strong forcing resulted in a trend toward linear mesoscale convec- tive systems; (3) the cirrus shield was important in limiting development of convection and reducing competition between storms.

Density functional theory calculations of UO2 oxidation: evolution of UO(2+x), U4O(9-y), U3O7, and U3O8.

PubMed

Andersson, D A; Baldinozzi, G; Desgranges, L; Conradson, D R; Conradson, S D

2013-03-04

Formation of hyperstoichiometric uranium dioxide, UO2+x, derived from the fluorite structure was investigated by means of density functional theory (DFT) calculations. Oxidation was modeled by adding oxygen atoms to UO2 fluorite supercells. For each compound ab initio molecular dynamics simulations were performed to allow the ions to optimize their local geometry. A similar approach was used for studying the reduction of U3O8. In agreement with the experimental phase diagram we identify stable line compounds at the U4O9-y and U3O7 stoichiometries. Although the transition from fluorite to the layered U3O8 structure occurs at U3O7 (UO2.333) or U3O7.333 (UO2.444), our calculated low temperature phase diagram indicates that the fluorite derived compounds are favored up to UO2.5, that is, as long as the charge-compensation for adding oxygen atoms occurs via formation of U(5+) ions, after which the U3O8-y phase becomes more stable. The most stable fluorite UO2+x phases at low temperature (0 K) are based on ordering of split quad-interstitial oxygen clusters. Most existing crystallographic models of U4O9 and U3O7, however, apply the cuboctahedral cluster. To better understand these discrepancies, the new structural models are analyzed in terms of existing neutron diffraction data. DFT calculations were also performed on the experimental cuboctahedral based U4O9-y structure, which enable comparisons between the properties of this phase with the quad-interstitial ones in detail.

a Numerical Simulation of a Tornado-Scale Vortex in a Three-Dimensional Cloud Model

NASA Astrophysics Data System (ADS)

Wicker, Louis John

1990-01-01

One of the more spectacular and elusive events of nature is the tornado. Usually spawned by a highly organized, lasting, and rotating thunderstorm called a "supercell", tornadoes are one of the most destructive atmospheric phenomena. Tornadoes almost always have length and time scales smaller than the measurable scales within the observing network of surface stations, conventional radar, Doppler radar and satellites. Therefore direct observations of tornadoes and their parent features are rarely obtained. Consequently, understanding of these phenomena will generally have to come from theoretical work, laboratory experiments, and numerical simulations. In this thesis we seek to understand the process of tornadogenesis within the context of a fully three-dimensional cloud model. Very high horizontal and vertical resolution is used to capture a developing tornado-scale vortex during the simulation of a strongly rotating supercell storm simulated within the 3 April 1964 environment from Witchita Fall, Texas. To better represent the influence of surface friction on the vortex flow, a simple surface layer parametrization of the vertical fluxes of horizontal momentum is added to the model. Results from the simulation show that a tornado -scale vortex forms along the western edge of the mesocyclone, intensifies and rotates cyclonically around the center of the mesocyclone over a several minute period. The inclusion of the surface layer parameterization increases the low -level velocity convergence. Surface vertical vorticity is greater than 0.43 s^{-1} for thirty seconds and greater than 0.3 s^ {-1} for several minutes. During tornadogenesis, pressures at the surface fall 3-4 mb in thirty seconds and a pressure gradient develops of over 7 mb from the outer edge of the tornado to the center. A vortex tube extends from the surface to over 2.5 km aloft and tilts to the northwest. Analyses show that tornadogenesis occurs when the vertical velocity gradients along the western side of the mesocyclone increase and that the principle mechanism for intensifying the vertical vorticity is convergence. Analyses also show that the development of the occlusion updraft along the western edge of the mesocyclone is related to advection of warm air southwestward over the gust front and the lowering of pressure aloft within the mesocyclone core.

Self-consistent perturbation theory for two dimensional twisted bilayers

NASA Astrophysics Data System (ADS)

Shirodkar, Sharmila N.; Tritsaris, Georgios A.; Kaxiras, Efthimios

Theoretical modeling and ab-initio simulations of two dimensional heterostructures with arbitrary angles of rotation between layers involve unrealistically large and expensive calculations. To overcome this shortcoming, we develop a methodology for weakly interacting heterostructures that treats the effect of one layer on the other as perturbation, and restricts the calculations to their primitive cells. Thus, avoiding computationally expensive supercells. We start by approximating the interaction potential between the twisted bilayers to that of a hypothetical configuration (viz. ideally stacked untwisted layers), which produces band structures in reasonable agreement with full-scale ab-initio calculations for commensurate and twisted bilayers of graphene (Gr) and Gr/hexagonal boron nitride (h-BN) heterostructures. We then self-consistently calculate the charge density and hence, interaction potential of the heterostructures. In this work, we test our model for bilayers of various combinations of Gr, h-BN and transition metal dichalcogenides, and discuss the advantages and shortcomings of the self-consistently calculated interaction potential. Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA.

Generalized Bloch theorem for complex periodic potentials: A powerful application to quantum transport calculations

NASA Astrophysics Data System (ADS)

Zhang, X.-G.; Varga, Kalman; Pantelides, Sokrates T.

2007-07-01

Band-theoretic methods with periodically repeated supercells have been a powerful approach for ground-state electronic structure calculations but have not so far been adapted for quantum transport problems with open boundary conditions. Here, we introduce a generalized Bloch theorem for complex periodic potentials and use a transfer-matrix formulation to cast the transmission probability in a scattering problem with open boundary conditions in terms of the complex wave vectors of a periodic system with absorbing layers, allowing a band technique for quantum transport calculations. The accuracy and utility of the method are demonstrated by the model problems of the transmission of an electron over a square barrier and the scattering of a phonon in an inhomogeneous nanowire. Application to the resistance of a twin boundary in nanocrystalline copper yields excellent agreement with recent experimental data.

Further studies of iron adhesion: ( 1 1 1 ) surfaces

NASA Astrophysics Data System (ADS)

Spencer, Michelle J. S.; Hung, Andrew; Snook, Ian K.; Yarovsky, Irene

2002-08-01

Adhesion between ideal bulk-terminated bcc Fe(1 1 1) match and mismatch interfaces was simulated using density functional theory (DFT) within the plane-wave pseudopotential representation. Interfaces were modelled using the supercell approach where the interfacial separation was varied by changing the size of the vacuum spacer between image cells in the z-direction. The adhesive energy values were calculated for discrete interfacial separations and the data was fitted to the universal binding energy relation (UBER) [Rose et al., Phys. Rev. B 28 (1983) 1835]. The parameters obtained from these fits allowed the work of separation ( Wsep) to be determined and a comparison to be made of the adhesion properties of the match and mismatch interfaces. The results were also compared to those obtained previously for the (1 0 0) and (1 1 0) surfaces.

The Effect of High N-DOPED Anatase TiO2 on the Band Gap Narrowing and Redshift by First-Principles

NASA Astrophysics Data System (ADS)

Hou, Qingyu; Jin, Yongjun; Ying, Chun; Zhao, Erjun; Zhang, Yue; Dong, Hongying

2012-10-01

Anatase TiO2 supercells were studied by first-principles, in which one was undoped and another three were high N-doping. Partial densities of states, band structure, population and absorption spectrum were calculated. The calculated results indicated that in the condition of TiO2-xNx (x = 0.0625, 0.125, 0.25), the higher the doping concentration is, the shorter will be the lattice parameters parallel to the direction of c-axis. The strength of covalent bond significantly varied. The formation energy increases at first, and then decreases. The doping models become less stable as N-doping concentration increases. Meanwhile, the narrower the band gap is, the more significant will be the redshift, which is in agreement with the experimental results.

Precipitation Field and Intrastorm Flow of Supercell Convective Storms.

DTIC Science & Technology

1981-08-01

1978: Observations of radome transmission losses at 5 cm wavelengths. Preprints 18th Conf. on Radar Meteor., Atlanta, Amer. Meteor. Soc., 288-291. , and...La, and Lr are loss factors (dimensionless) for the radome, the transmission path, and atmospheric gaseous absorp- tion. Typical values are Lc - 2dB...surface fields. Objectively analyzed maps of streamflow , wind com- ponents, temperature, dew point, pressure, divergence, vorticity, mix- ing ratio, and

Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Jaehyung; Wagner, Lucas K.; Ertekin, Elif, E-mail: ertekin@illinois.edu

2015-12-14

The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as a way to calculate properties of solid materials with high accuracy. However, the framework for the calculation of properties such as total energies, atomization energies, and excited state energies is not yet fully established. Several outstanding questions remain as to the effect of pseudopotentials, the magnitude of the fixed node error, and the size of supercell finite size effects. Here, we consider in detail the semiconductors ZnSe and ZnO and carry out systematic studies to assess the magnitude of the energy differences arising from controlledmore » and uncontrolled approximations in DMC. The former include time step errors and supercell finite size effects for ground and optically excited states, and the latter include pseudopotentials, the pseudopotential localization approximation, and the fixed node approximation. We find that for these compounds, the errors can be controlled to good precision using modern computational resources and that quantum Monte Carlo calculations using Dirac-Fock pseudopotentials can offer good estimates of both cohesive energy and the gap of these systems. We do however observe differences in calculated optical gaps that arise when different pseudopotentials are used.« less

Optoelectronic properties of Fe impurities in delafossite oxide materials. A high-throughput investigation

NASA Astrophysics Data System (ADS)

Haycock, Barry; Lewis, James P.

2014-03-01

A group of materials that shows promise in optoelectronic applications is the family of oxide materials (delafossites), of the form ABO2, where the A site is a monovalent cation (e . g . , Cu, Ag, or Au) and the B site is a trivalent cation (e . g ., Ga, Y, Al, or In). The bandgap of some delafossites can be tailored for specific purposes, such as in photocatalysis applications, with B-site doping. We report on our recent investigations of the properties of CuGaO2, CuInO2, CuAlO2 and NaInO2 and predict the relative disorder of Fe impurities by comparing crystallographic metrics resulting from Fe doping. We performed approximately 10K calculations, in parallel on the Titan platform (Oak Ridge Leadership Computing Facility), of possible Fe-impurity permutations to determine the most-likely configurations of Fe impurities relative to each another. Our computational approach allows us to study large supercells, consisting of 432 atoms, which enable us to examine the properties of these materials in increments of 1% for the B-site doping of Fe. We will present results from our energetically-preferred supercells and discuss further applications of our techniques applied for characterization of new reconstructions via derived metrics.

Constructing the GW self-energy of a point defect from the perfect crystal and the near neighborhood of the defect

NASA Astrophysics Data System (ADS)

Skachkov, Dmitry; van Schilfgaarde, Mark; Lambrecht, Walter

The full-potential linearized muffin-tin orbital method allows for a real space representation of the GW or quasi-particle self-consistent (QS)GW self-energy ΣR , L ; R' + T , L'. This can be used to construct the self-energy matrix for a point defect system in a large supercell from that of the perfect crystal in the primitive cell and the self-energy of the defect site and its near neighborhood, obtained self-consistently in a smaller supercell. At the interface between both regions we can average the two types of ΣR , L ; R' + T , L' matrix blocks. The result relies on the limited range of the self-energy matrix in real space. It means that we can calculate the quasiparticle energy levels of the defect system at essentially the cost of a DFT calculation and a few QSGW calculations for relatively small systems. The approach presently focuses on quasiparticle energy levels of band structures of the defect system rather than total energies. We will present test results for AsGa\\ in GaAs, ZnGe in ZnGeN2, NO, VO, VZn, and NO - VZn in ZnO. Supported by the US-DOE-BES under Grant No. DE-SC0008933.

Vacancies and Vacancy-Mediated Self Diffusion in Cr 2 O 3 : A First-Principles Study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Medasani, Bharat; Sushko, Maria L.; Rosso, Kevin M.

Charged and neutral vacancies and vacancy mediated self diffusion in alpha-Cr2O3 were investigated using first principles density functional theory (DFT) and periodic supercell formalism. The vacancy formation energies of charged defects were calculated using the electrostatic finite-size corrections to account for electrostatic interactions between supercells and the corrections for the bandgap underestimation in DFT. Calculations predict that neutral oxygen (O) vacancies are predominant in chromium (Cr)-rich conditions and Cr vacancies with -2 charge state are the dominant defects in O-rich conditions. The charge transition levels of both O and Cr vacancies are deep within the bandgap indicating the stability ofmore » these defects. Transport calculations indicate that vacancy mediated diffusion along the basal plane has lower energy barriers for both O and Cr ions. The most favorable vacancy mediated self diffusion processes correspond to the diffusion of Cr ion in 3+ charge state and O ion in 2- state, respectively. Our calculations reveal that Cr triple defects comprised of Cr in octahedral interstitial sites with two adjacent Cr vacancies along the c-axis have a lower formation energy compared to that of charged Cr vacancies. The formation of such triple defects facilitate Cr self diffusion along the c-axis.« less

Advection of Microphysical Scalars in Terminal Area Simulation System (TASS)

NASA Technical Reports Server (NTRS)

Ahmad, Nashat N.; Proctor, Fred H.

2011-01-01

The Terminal Area Simulation System (TASS) is a large eddy scale atmospheric flow model with extensive turbulence and microphysics packages. It has been applied successfully in the past to a diverse set of problems ranging from prediction of severe convective events (Proctor et al. 2002), tracking storms and for simulating weapons effects such as the dispersion and fallout of fission debris (Bacon and Sarma 1991), etc. More recently, TASS has been used for predicting the transport and decay of wake vortices behind aircraft (Proctor 2009). An essential part of the TASS model is its comprehensive microphysics package, which relies on the accurate computation of microphysical scalar transport. This paper describes an evaluation of the Leonard scheme implemented in the TASS model for transporting microphysical scalars. The scheme is validated against benchmark cases with exact solutions and compared with two other schemes - a Monotone Upstream-centered Scheme for Conservation Laws (MUSCL)-type scheme after van Leer and LeVeque's high-resolution wave propagation method. Finally, a comparison between the schemes is made against an incident of severe tornadic super-cell convection near Del City, Oklahoma.

Charge-density-shear-moduli relationships in aluminum-lithium alloys.

PubMed

Eberhart, M

2001-11-12

Using the first principles full-potential linear-augmented-Slater-type orbital technique, the energies and charge densities of aluminum and aluminum-lithium supercells have been computed. The experimentally observed increase in aluminum's shear moduli upon alloying with lithium is argued to be the result of predictable changes to aluminum's total charge density, suggesting that simple rules may allow the alloy designer to predict the effects of dilute substitutional elements on alloy elastic response.

Lattice dynamics and thermal conductivity of lithium fluoride via first-principles calculations

NASA Astrophysics Data System (ADS)

Liang, Ting; Chen, Wen-Qi; Hu, Cui-E.; Chen, Xiang-Rong; Chen, Qi-Feng

2018-04-01

The lattice thermal conductivity of lithium fluoride (LiF) is accurately computed from a first-principles approach based on an iterative solution of the Boltzmann transport equation. Real-space finite-difference supercell approach is employed to generate the second- and third-order interatomic force constants. The related physical quantities of LiF are calculated by the second- and third- order potential interactions at 30 K-1000 K. The calculated lattice thermal conductivity 13.89 W/(m K) for LiF at room temperature agrees well with the experimental value, demonstrating that the parameter-free approach can furnish precise descriptions of the lattice thermal conductivity for this material. Besides, the Born effective charges, dielectric constants and phonon spectrum of LiF accord well with the existing data. The lattice thermal conductivities for the iterative solution of BTE are also presented.

Final Technical Report for Automated Manufacturing of Innovative CPV/PV Modules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Okawa, David

Cogenra’s Dense Cell Interconnect system was designed to use traditional front-contact cells and string them together into high efficiency and high reliability “supercells”. This novel stringer allows one to take advantage of the ~100 GW/year of existing cell production capacity and create a solar product for the customer that will produce more power and last longer than traditional PV products. The goal for this program was for Cogenra Solar to design and develop a first-of-kind automated solar manufacturing line that produces strings of overlapping cells or “supercells” based on Cogenra’s Dense Cell Interconnect (DCI) technology for their Low Concentration Photovoltaicmore » (LCPV) systems. This will enable the commercialization of DCI technology to improve the efficiency, reliability and economics for their Low Concentration Photovoltaic systems. In this program, Cogenra Solar very successfully designed, developed, built, installed, and started up the ground-breaking manufacturing tools required to assemble supercells. Cogenra then successfully demonstrated operation of the integrated line at high yield and throughput far exceeding expectations. The development of a supercell production line represents a critical step toward a high volume and low cost Low Concentration Photovoltaic Module with Dense Cell Interconnect technology and has enabled the evaluation of the technology for reliability and yield. Unfortunately, performance and cost headwinds on Low Concentration Photovoltaics systems including lack of diffuse capture (10-15% hit) and more expensive tracker requirements resulted in a move away from LCPV technology. Fortunately, the versatility of Dense Cell Interconnect technology allows for application to flat plate module technology as well and Cogenra has worked with the DOE to utilize the learning from this grant to commercialize DCI technology for the solar market through the on-going grant: Catalyzing PV Manufacturing in the US With Cogenra Solar’s Next-Generation Dense Cell Interconnect PV Module Manufacturing Technology. This program is now very successfully building off of this work and commercializing the technology to enable increased solar adoption.« less

The investigation of Ag/ZnO interface system by first principle: The structural, electronic and optical properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cheng, Hai-Xia; Wang, Xiao-Xu; Beijing Computing Center, Beijing 100094

Ag/ZnO interfaces have been investigated for both of Zn-termination and O-termination by the first principle based on density functional theory. Our calculations demonstrate that the Ag atoms go inward from the Ag/ZnO interface, and the Zn and O atoms are all move outward bulk in the Zn-termination interface, and the changes are just opposite for O-termination. These behaviors are in agreement with the other studies in literatures. Furthermore, an expansion situation is observed in the first two Zn-O bilayer and first three Ag monolayers for both of Zn-termination and O-termination interfaces by comparing with the pure ZnO(0001) and Ag(111) surfaces.more » Moreover, the valence-band both of O-2p and Zn-3d states of Ag/ZnO interface gradual close to Femi level as the Zn, O atoms locate at the deeper layer for Zn-termination, but it is the other way round for O-termination. Calculated absorption spectrum indicates that the absorption intensity of Zn-termination interface is stronger than that of O-termination in the lower energy range (visible light region). These properties of ZnO surfaces are also evaluated for comparison with interfaces. - Graphical abstract: The structures of Ag/ZnO interface: Zn-termination (left) and O-termination (right). In this Ag/ZnO interface system, the ZnO (0001) surface is rotated 30°(R30), and Ag (111) surface is built (2×2) supercell, then a (2×√3) R30 Ag/ZnO interface is constructed using the supercell method (i.e. periodically repeated slabs). The lattice mismatch of (2×√3) R30 Ag/ZnO (2.6% mismatch) is smaller than that of (1×1) Ag/ZnO (11% mismatch).« less

Computational study of sodium magnesium hydride for hydrogen storage applications

NASA Astrophysics Data System (ADS)

Soto Valle, Fernando Antonio

Hydrogen offers considerable potential benefits as an energy carrier. However, safe and convenient storage of hydrogen is one of the biggest challenges to be resolved in the near future. Sodium magnesium hydride (NaMgH 3) has attracted attention as a hydrogen storage material due to its light weight and high volumetric hydrogen density of 88 kg/m3. Despite the advantages, hydrogen release in this material occurs at approximately 670 K, which is well above the operable range for on-board hydrogen storage applications. In this regard, hydrogen release may be facilitated by substitution doping of transition-metals. This dissertation describes first-principles computational methods that enable an examination of the hydrogen storage properties of NaMgH3. The novel contribution of this dissertation includes a combination of crystal, supercell, and surface slab calculations that provides new and relevant insights about the thermodynamic and kinetic properties of NaMgH3. First-principles calculations on the pristine crystal structure provide a starting reference point for the study of this material as a hydrogen storage material. To the best of our knowledge, it is reported for the first time that a 25% mol doping concentration of Ti, V, Cu, and Zn dopants reduce the reaction enthalpy of hydrogen release for NaMgH3. The largest decrease in the DeltaH(298 K) value corresponds to the Zn-doped model (67.97 kJ/(mol H2)). Based on cohesive energy calculations, it is reported that at the 6.25% mol doping concentration, Ti and Zn dopants are the only transition metals that destabilize the NaMgH3 hydride. In terms of hydrogen removal energy, it is quantified that the energy cost to remove a single H from the Ti-doped supercell model is 0.76 eV, which is lower with respect to the pristine model and other prototypical hydrogen storage materials. From the calculation of electronic properties such as density of states, electron density difference, and charge population analysis schemes it is shown that the effectiveness of these two dopants is due to the modified chemical bonding induce by the overlap of d orbitals. For the surface slab calculations, a key finding is that the preferred layer for the simultaneous substitution of Ti and Zn dopants at two different Na sites is the outermost layer with substitution energy values of -5.27 eV and -5.24 eV, respectively. The kinetic barrier for hydrogen desorption from the (001) surface is studied using DFT calculations, LST/QST, and NEB methods. We find that for the pristine model, the direct recombination of a H 2 molecule has a kinetic barrier of 1.16 eV. More importantly, we find that the calculated kinetic barrier of H2 desorption when the (001) surface is co-doped with Ti and Zn is 0.42 eV. These results show that the combined use of a Ti dopant and a Zn dopant is the best mix for reducing the energy barrier to release hydrogen from the (001) NaMgH3 surface.

Band Structure Characteristics of Nacreous Composite Materials with Various Defects

NASA Astrophysics Data System (ADS)

Yin, J.; Zhang, S.; Zhang, H. W.; Chen, B. S.

2016-06-01

Nacreous composite materials have excellent mechanical properties, such as high strength, high toughness, and wide phononic band gap. In order to research band structure characteristics of nacreous composite materials with various defects, supercell models with the Brick-and-Mortar microstructure are considered. An efficient multi-level substructure algorithm is employed to discuss the band structure. Furthermore, two common systems with point and line defects and varied material parameters are discussed. In addition, band structures concerning straight and deflected crack defects are calculated by changing the shear modulus of the mortar. Finally, the sensitivity of band structures to the random material distribution is presented by considering different volume ratios of the brick. The results reveal that the first band gap of a nacreous composite material is insensitive to defects under certain conditions. It will be of great value to the design and synthesis of new nacreous composite materials for better dynamic properties.

Realistic full wave modeling of focal plane array pixels

DOE PAGES

Campione, Salvatore; Warne, Larry K.; Jorgenson, Roy E.; ...

2017-11-01

Here, we investigate full-wave simulations of realistic implementations of multifunctional nanoantenna enabled detectors (NEDs). We focus on a 2x2 pixelated array structure that supports two wavelengths of operation. We design each resonating structure independently using full-wave simulations with periodic boundary conditions mimicking the whole infinite array. We then construct a supercell made of a 2x2 pixelated array with periodic boundary conditions mimicking the full NED; in this case, however, each pixel comprises 10-20 antennas per side. In this way, the cross-talk between contiguous pixels is accounted for in our simulations. We observe that, even though there are finite extent effects,more » the pixels work as designed, each responding at the respective wavelength of operation. This allows us to stress that realistic simulations of multifunctional NEDs need to be performed to verify the design functionality by taking into account finite extent and cross-talk effects.« less

Gold atoms and dimers on amorphous SiO(2): calculation of optical properties and cavity ringdown spectroscopy measurements.

PubMed

Del Vitto, Annalisa; Pacchioni, Gianfranco; Lim, Kok Hwa; Rösch, Notker; Antonietti, Jean-Marie; Michalski, Marcin; Heiz, Ulrich; Jones, Harold

2005-10-27

We report on the optical absorption spectra of gold atoms and dimers deposited on amorphous silica in size-selected fashion. Experimental spectra were obtained by cavity ringdown spectroscopy. Issues on soft-landing, fragmentation, and thermal diffusion are discussed on the basis of the experimental results. In parallel, cluster and periodic supercell density functional theory (DFT) calculations were performed to model atoms and dimers trapped on various defect sites of amorphous silica. Optically allowed electronic transitions were calculated, and comparisons with the experimental spectra show that silicon dangling bonds [[triple bond]Si(.-)], nonbridging oxygen [[triple bond]Si-O(.-)], and the silanolate group [[triple bond]Si-O(-)] act as trapping centers for the gold particles. The results are not only important for understanding the chemical bonding of atoms and clusters on oxide surfaces, but they will also be of fundamental interest for photochemical studies of size-selected clusters on surfaces.

Petascale supercomputing to accelerate the design of high-temperature alloys

DOE PAGES

Shin, Dongwon; Lee, Sangkeun; Shyam, Amit; ...

2017-10-25

Recent progress in high-performance computing and data informatics has opened up numerous opportunities to aid the design of advanced materials. Herein, we demonstrate a computational workflow that includes rapid population of high-fidelity materials datasets via petascale computing and subsequent analyses with modern data science techniques. We use a first-principles approach based on density functional theory to derive the segregation energies of 34 microalloying elements at the coherent and semi-coherent interfaces between the aluminium matrix and the θ'-Al 2Cu precipitate, which requires several hundred supercell calculations. We also perform extensive correlation analyses to identify materials descriptors that affect the segregation behaviourmore » of solutes at the interfaces. Finally, we show an example of leveraging machine learning techniques to predict segregation energies without performing computationally expensive physics-based simulations. As a result, the approach demonstrated in the present work can be applied to any high-temperature alloy system for which key materials data can be obtained using high-performance computing.« less

U.S. Hail Frequency and the Global Wind Oscillation

NASA Astrophysics Data System (ADS)

Gensini, Vittorio A.; Allen, John T.

2018-02-01

Changes in Earth relative atmospheric angular momentum can be described by an index known as the Global Wind Oscillation. This global index accounts for changes in Earth's atmospheric budget of relative angular momentum through interactions of tropical convection anomalies, extratropical dynamics, and engagement of surface torques (e.g., friction and mountain). It is shown herein that U.S. hail events are more (less) likely to occur in low (high) atmospheric angular momentum base states when excluding weak Global Wind Oscillation days, with the strongest relationships found in the boreal spring and fall. Severe, significant severe, and giant hail events are more likely to occur during Global Wind Oscillation phases 8, 1, 2, and 3 during the peak of U.S. severe weather season. Lower frequencies of hail events are generally found in Global Wind Oscillation phases 4-7 but vary based on Global Wind Oscillation amplitude and month. In addition, probabilistic anomalies of atmospheric ingredients supportive of hail producing supercell thunderstorms closely mimic locations of reported hail frequency, helping to corroborate report results.

Petascale supercomputing to accelerate the design of high-temperature alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shin, Dongwon; Lee, Sangkeun; Shyam, Amit

Recent progress in high-performance computing and data informatics has opened up numerous opportunities to aid the design of advanced materials. Herein, we demonstrate a computational workflow that includes rapid population of high-fidelity materials datasets via petascale computing and subsequent analyses with modern data science techniques. We use a first-principles approach based on density functional theory to derive the segregation energies of 34 microalloying elements at the coherent and semi-coherent interfaces between the aluminium matrix and the θ'-Al 2Cu precipitate, which requires several hundred supercell calculations. We also perform extensive correlation analyses to identify materials descriptors that affect the segregation behaviourmore » of solutes at the interfaces. Finally, we show an example of leveraging machine learning techniques to predict segregation energies without performing computationally expensive physics-based simulations. As a result, the approach demonstrated in the present work can be applied to any high-temperature alloy system for which key materials data can be obtained using high-performance computing.« less

Petascale supercomputing to accelerate the design of high-temperature alloys

NASA Astrophysics Data System (ADS)

Shin, Dongwon; Lee, Sangkeun; Shyam, Amit; Haynes, J. Allen

2017-12-01

Recent progress in high-performance computing and data informatics has opened up numerous opportunities to aid the design of advanced materials. Herein, we demonstrate a computational workflow that includes rapid population of high-fidelity materials datasets via petascale computing and subsequent analyses with modern data science techniques. We use a first-principles approach based on density functional theory to derive the segregation energies of 34 microalloying elements at the coherent and semi-coherent interfaces between the aluminium matrix and the θ‧-Al2Cu precipitate, which requires several hundred supercell calculations. We also perform extensive correlation analyses to identify materials descriptors that affect the segregation behaviour of solutes at the interfaces. Finally, we show an example of leveraging machine learning techniques to predict segregation energies without performing computationally expensive physics-based simulations. The approach demonstrated in the present work can be applied to any high-temperature alloy system for which key materials data can be obtained using high-performance computing.

A Comparison of Cloud-to-Ground Lightning Characteristics and Observations from Multiple Networks and Videos during the 31 May 2013 El Reno, OK Tornadic Supercell Storm

NASA Astrophysics Data System (ADS)

Kuhlman, K. M.; Coy, J.; Seimon, A.

2015-12-01

Cloud-to-ground (CG) lightning flashes recorded by both the National Lightning Detection Network (NLDN) and Earth Networks Total Lightning Network (ENTLN) are compared with three-dimensional lightning mapping observations from the Oklahoma Lightning Mapping Array (OKLMA) and storm chaser video recorded of the 31 May 2013 El Reno tornadic supercell. The El Reno Survey Project (El-Reno-Survey.net) was created to crowd-source the abundance of storm chaser video from this event and provide open-access to the scientific community of the data. An initial comparison of CG lightning flashes captured on these videos with CG data from NLDN revealed a disagreement on the total number of flashes, with NLDN recording many negative CG flashes at lower peak amplitude not apparent in any of the videos. For this study, the area of the comparison was expanded to include the entire storm and data from both the ENTLN and LMA were added to compare the observations from each network in terms of timestamp, location detection, peak current, and polarity of each flash in the period 2230-2330 UTC. An initial comparison of 557 matched NLDN and ENLTN CG flashes, indicated predominately negative polairy CG flashes (58% NLDN/77% ENI) throughout the storm during this period. However, after a 15 kA peak current filter was applied, the NLDN indicated primarily positive polarity (84% +CG) while ENTLN still indicated primarily negative polarity (77% -CG) for the 264 remaining matched flashes. Before the filter was applied, the average distance between the two networks for the same flash was more than 2 km, but improved to approximately 1 km after the 15 kA filter was applied, likely removing some misidentified cloud flashes of uncertain location. This misclassification of IC flashes as CG at low peak current amplitudes for both networks is further evident when compared to video and the OKLMA data. Additionally, the charge analysis of OKLMA flashes revealed the NLDN-determined positive-polarity as correct every time the NLDN and ENTLN disagreed. For the 2013 El Reno supercell storm, there appears to be a major flaw in the ENTLN's ability to determine the polarity of CG flashes despite having roughly similar peak current magnitudes and location for most CG flash occurrences as the NLDN.

Characteristics and Impacts of the severe Hailstorm on 28 July 2013

NASA Astrophysics Data System (ADS)

Kunz, Michael; Jürgen Punge, Heinz; Fluck, Elody; Schmidberger, Manuel; Blahak, Ulrich; Handwerker, Jan; Mohr, Susanna; Mühr, Bernhard

2015-04-01

On 27/28 July, two severe supercell thunderstorms in Germany caused unexpected extreme losses of 3.1 bn EUR(insured) and 4.0 bn EUR(economic), respectively. According to the recently published damage statistics of Munich Re for the year 2013, these hail events were the costliest natural catastrophe in worldwide for that year ranked by insured losses. This example exemplifies the large damage potential related to hail events, which is still underestimated both by the public and the insurance industry. On 27 July, the first supercell moved over the federal states of North Rhine-Westphalia and Lower Saxony. Large hail with diameters of up to 7.5 cm according to observations archived in the European Severe Weather Database (ESWD) caused severe damage especially over the Volkswagen factory in Wolfsburg. One day later, on 28 July, another supercell formed upstream of the Black Forest Mountains and moved almost parallel over the Swabian Jura and Bavaria. Hail with diameters of up to 8 cm fell over a heavily populated region between the cities of Reutlingen and Tübingen. In this area, exposed assets are extremely high, which partly explain the high total loss. Approximately 100,000 buildings and 50,000 automobiles (not considered are the damaged automobiles at the parking lot in Wolfsburg) were severely damaged by these two events. Considering the single event definition over a 72-hr period, which is usually applied in the insurance industry, these hailstorms were one of the most expensive loss events in Germany. In this paper, we investigate the severe hailstorm on 28 July from different views. By using and combining available observational data sets, the objective is to reconstruct the whole events at a very high resolution and to examine the conditions that are most relevant for convective initiation and the further development of the organized convective cell. Using a series of photos of damaged objects the aim is to relate different object classes and hail stone sizes. Relations between radar-derived intensity and damage frequency are derived on the basis of insurance loss data provided by a special crop insurer. These analyses also reveal to what extent past hailstorms, where observations are usually scarce, can be reconstructed reliably from insurance data. Using a radar-derived event set of past hailstorms in Germany over a 9-year period, the hail storm is put in the historic context.

Comparisons Between Total Lightning Data, Mesocyclone Strength, and Storm Damage Associated with the Florida Tornado Outbreak of February 23, 1998

NASA Technical Reports Server (NTRS)

Hodanish, S; Sharp, D.; Williams, E.; Boldi, B.; Goodman, Steven J.; Raghavan, R.; Matlin, A.; Weber, M.

1998-01-01

During the early morning hours of February 23 1998, the worst tornado outbreak ever recorded occurred over the central Florida peninsula. At least 7 confirmed tornadoes, associated with 4 supercells, developed, with 3 of the tornadoes reaching F3 intensity. Many of the tornadoes where on the ground for tens of miles, uncommon for the state of Florida. A total of 42 people were killed, with over 250 people injured. During the outbreak, National Weather Service Melbourne, in collaboration with the National Aeronautics and Space Administration and the Massachusetts Institute of Technology was collecting data from a unique lightning observing system called Lightning Imaging Sensor Data Applications Display (LISDAD, Boldi et.al., this conference). This system marries radar data collected from the KMLB WSR-88D, cloud to ground data collected from the National Lightning Detection Network, and total lightning data collected from NASKs Lightning Detection And Ranging system. This poster will display, concurrently, total lightning data (displayed in 1 minute increments), time/height storm relative velocity products from the KMLB WSR-88D, and damage information (tornado/hail/wind) from each of the supercell thunderstorms. The primary objective of this poster presentation is to observe how total lightning activity changes as the convective storm intensifies, and how the lightning activity changes with respect to mesocyclone strength (vortex stretching) and damaging weather on the ground.

DFT with larger supercells explains the band gap formation in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO

NASA Astrophysics Data System (ADS)

Zunger, Alex; Trimarchi, Giancarlo

The existence of large band gaps both in the antiferromagnetic (AFM) and the paramagnetic (PM) phases of the classic Mott insulators MnO, FeO, CoO, and NiO has traditionally been discussed in terms of theoretical methods requiring both (i) simple (often primitive) unit cells and (ii) correlated-electron methodologies. We show that if condition (i) is avoided (by using supercells, such as PM special quasi-random structures, in which chemically identical atoms can have different local environments), then even without condition (ii) one can describe the gaps and moments within a single-determinant DFT band structure approach. In this approach gapping is caused by basic structure, magnetism, and bonding effects underlying DFT, not via dynamic correlation (absent from DFT). As long as correlation is simplistically considered as ``anything that DFT does not get right'', gap formation in the AFM and PM phases is not due to correlation. This result defines the minimal theoretical methods needed to explain gapping and points to the possibility that some transition-metal oxides generally considered to have localized electrons detrimental to transport, could, in fact, rejoin the family of electronic semiconductors, to the benefit of a carrier transport technologies. A. Z. supported by DOE-OS-BES-MSE, Grant DE-FG02-13ER46959.

CPMC-Lab: A MATLAB package for Constrained Path Monte Carlo calculations

NASA Astrophysics Data System (ADS)

Nguyen, Huy; Shi, Hao; Xu, Jie; Zhang, Shiwei

2014-12-01

We describe CPMC-Lab, a MATLAB program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to ab initio calculations in molecules and solids. The present package implements the full ground-state constrained-path Monte Carlo (CPMC) method in MATLAB with a graphical interface, using the Hubbard model as an example. The package can perform calculations in finite supercells in any dimensions, under periodic or twist boundary conditions. Importance sampling and all other algorithmic details of a total energy calculation are included and illustrated. This open-source tool allows users to experiment with various model and run parameters and visualize the results. It provides a direct and interactive environment to learn the method and study the code with minimal overhead for setup. Furthermore, the package can be easily generalized for auxiliary-field quantum Monte Carlo (AFQMC) calculations in many other models for correlated electron systems, and can serve as a template for developing a production code for AFQMC total energy calculations in real materials. Several illustrative studies are carried out in one- and two-dimensional lattices on total energy, kinetic energy, potential energy, and charge- and spin-gaps.

Theoretical study on electronic properties of MoS{sub 2} antidot lattices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shao, Li; Chen, Guangde; Ye, Honggang, E-mail: hgye@mail.xjtu.edu.cn

2014-09-21

Motivated by the state of the art method for etching hexagonal array holes in molybdenum disulfide (MoS{sub 2}), the electronic properties of MoS{sub 2} antidot lattices (MoS{sub 2}ALs) with zigzag edge were studied with first-principles calculations. Monolayer MoS{sub 2}ALs are semiconducting and the band gaps converge to constant values as the supercell area increases, which can be attributed to the edge effect. Multilayer MoS{sub 2}ALs and chemical adsorbed MoS{sub 2}ALs by F atoms show metallic behavior, while the structure adsorbed with H atoms remains to be semiconducting with a tiny bandgap. Our results show that forming periodically repeating structures inmore » MoS{sub 2} can develop a promising technique for engineering nano materials and offer new opportunities for designing MoS{sub 2}-based nanoscale electronic devices and chemical sensors.« less

Theory of the neutral nitrogen-vacancy center in diamond and its application to the realization of a qubit

NASA Astrophysics Data System (ADS)

Gali, Adam

2009-06-01

The negatively charged nitrogen-vacancy defect (NV-) in diamond has attracted much attention in recent years in qubit and biological applications. The negative charge is donated from nearby nitrogen donors that could limit or stem the successful application of NV- . In this study, we identify the neutral nitrogen-vacancy defect (NV0) by ab initio supercell calculations through the comparison of the measured and calculated hyperfine tensors of the A42 excited state. Our analysis shows that (i) the spin state can be selectively occupied optically, (ii) the electron spin state can be manipulated by time-varying magnetic field, and (iii) the spin state may be read out optically. Based on this NV0 is a hope for realizing qubit in diamond without the need of nitrogen donors. In addition, we propose that NV0 may be more sensitive magnetometer than the ultrasensitive NV- .

Ab initio optimization principle for the ground states of translationally invariant strongly correlated quantum lattice models.

PubMed

Ran, Shi-Ju

2016-05-01

In this work, a simple and fundamental numeric scheme dubbed as ab initio optimization principle (AOP) is proposed for the ground states of translational invariant strongly correlated quantum lattice models. The idea is to transform a nondeterministic-polynomial-hard ground-state simulation with infinite degrees of freedom into a single optimization problem of a local function with finite number of physical and ancillary degrees of freedom. This work contributes mainly in the following aspects: (1) AOP provides a simple and efficient scheme to simulate the ground state by solving a local optimization problem. Its solution contains two kinds of boundary states, one of which play the role of the entanglement bath that mimics the interactions between a supercell and the infinite environment, and the other gives the ground state in a tensor network (TN) form. (2) In the sense of TN, a novel decomposition named as tensor ring decomposition (TRD) is proposed to implement AOP. Instead of following the contraction-truncation scheme used by many existing TN-based algorithms, TRD solves the contraction of a uniform TN in an opposite way by encoding the contraction in a set of self-consistent equations that automatically reconstruct the whole TN, making the simulation simple and unified; (3) AOP inherits and develops the ideas of different well-established methods, including the density matrix renormalization group (DMRG), infinite time-evolving block decimation (iTEBD), network contractor dynamics, density matrix embedding theory, etc., providing a unified perspective that is previously missing in this fields. (4) AOP as well as TRD give novel implications to existing TN-based algorithms: A modified iTEBD is suggested and the two-dimensional (2D) AOP is argued to be an intrinsic 2D extension of DMRG that is based on infinite projected entangled pair state. This paper is focused on one-dimensional quantum models to present AOP. The benchmark is given on a transverse Ising chain and 2D classical Ising model, showing the remarkable efficiency and accuracy of the AOP.

Finding the Stable Structures of N1-xWx with an Ab Initio High-Throughput Approach

DTIC Science & Technology

2015-05-26

W. These include borides , carbides, oxides, and other nitrides. We also invented many structures to mimic the random pattern of vacancies on both the...structures. These include nitrides, oxides, borides , and carbides, as well as supercells of standard structures with atoms removed to mimic the random patter...1930). [15] R. Kiessling and Y. H. Liu, Thermal stability of the chromium, iron, and tungsten borides in streaming ammonia and the existence of a new

Terminal Area Simulation System User's Guide - Version 10.0

NASA Technical Reports Server (NTRS)

Switzer, George F.; Proctor, Fred H.

2014-01-01

The Terminal Area Simulation System (TASS) is a three-dimensional, time-dependent, large eddy simulation model that has been developed for studies of wake vortex and weather hazards to aviation, along with other atmospheric turbulence, and cloud-scale weather phenomenology. This document describes the source code for TASS version 10.0 and provides users with needed documentation to run the model. The source code is programed in Fortran language and is formulated to take advantage of vector and efficient multi-processor scaling for execution on massively-parallel supercomputer clusters. The code contains different initialization modules allowing the study of aircraft wake vortex interaction with the atmosphere and ground, atmospheric turbulence, atmospheric boundary layers, precipitating convective clouds, hail storms, gust fronts, microburst windshear, supercell and mesoscale convective systems, tornadic storms, and ring vortices. The model is able to operate in either two- or three-dimensions with equations numerically formulated on a Cartesian grid. The primary output from the TASS is time-dependent domain fields generated by the prognostic equations and diagnosed variables. This document will enable a user to understand the general logic of TASS, and will show how to configure and initialize the model domain. Also described are the formats of the input and output files, as well as the parameters that control the input and output.

Numerical simulation of airborne cloud seeding over Greece, using a convective cloud model

NASA Astrophysics Data System (ADS)

Spiridonov, Vlado; Karacostas, Theodore; Bampzelis, Dimitrios; Pytharoulis, Ioannis

2015-02-01

An extensive work has been done by the Department of Meteorology and Climatology at Aristotle University of Thessaloniki and others using a three-dimensional cloud resolving model to simulate AgI seeding by aircraft of three distinct hailstorm cases occurred over Greece in period 2007-2009. The seeding criterion for silver iodide glaciogenic seeding from air is based on the beneficial competition mechanism. According to thermodynamic analysis and classification proposed by Marwitz (1972a, b, and c) and based on their structural and evolutionary properties we classified them in three groups as singlecell, multicell and supercell hailstorms. The seeding optimization for each selected case is conducted by analysis of the thermodynamic characteristics of the meteorological environment as well as radar reflectivity fields observed by the state of the art Thunderstorm Identification, Tracking, Analysis and Nowcasting (TITAN) software applied in the Greek National Hail Suppression Program (GNHSP). Results of this comprehensive study have shown positive effects with respect to hailfall decrease after successful seeding as our primarily objective. All three cases have illustrated 15-20% decrease in accumulated hailfall at the ground Seeded clouds have exhibited earlier development of precipitation and slight dynamical enhancement of the updraft and rainfall increase of ~10- 12.5%. The results have emphasized a strong interaction between cloud dynamics and microphysics, especially the subgrid scale processes that have impact on agent transport and diffusion in a complex environment. Comparisons between modelled and observed radar reflectivity also show a relatively good agreement. Simulated cloud seeding follows the operational aircraft seeding for hail suppression. The ability of silver-iodide particles to act as ice nuclei has been used to perform airborne cloud seeding, under controlled conditions of temperature and humidity. The seeding effects depend upon applying the seeding methodology in proper seeding time, right placement and agent dose rate.

Local and average structure of Mn- and La-substituted BiFeO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiang, Bo; Selbach, Sverre M., E-mail: selbach@ntnu.no

2017-06-15

The local and average structure of solid solutions of the multiferroic perovskite BiFeO{sub 3} is investigated by synchrotron X-ray diffraction (XRD) and electron density functional theory (DFT) calculations. The average experimental structure is determined by Rietveld refinement and the local structure by total scattering data analyzed in real space with the pair distribution function (PDF) method. With equal concentrations of La on the Bi site or Mn on the Fe site, La causes larger structural distortions than Mn. Structural models based on DFT relaxed geometry give an improved fit to experimental PDFs compared to models constrained by the space groupmore » symmetry. Berry phase calculations predict a higher ferroelectric polarization than the experimental literature values, reflecting that structural disorder is not captured in either average structure space group models or DFT calculations with artificial long range order imposed by periodic boundary conditions. Only by including point defects in a supercell, here Bi vacancies, can DFT calculations reproduce the literature results on the structure and ferroelectric polarization of Mn-substituted BiFeO{sub 3}. The combination of local and average structure sensitive experimental methods with DFT calculations is useful for illuminating the structure-property-composition relationships in complex functional oxides with local structural distortions. - Graphical abstract: The experimental and simulated partial pair distribution functions (PDF) for BiFeO{sub 3}, BiFe{sub 0.875}Mn{sub 0.125}O{sub 3}, BiFe{sub 0.75}Mn{sub 0.25}O{sub 3} and Bi{sub 0.9}La{sub 0.1}FeO{sub 3}.« less

Microphysical and Kinematic Characteristics of Regions of Flash Initiation in a Supercell Storm and a Multicell Storm Observed During the DC3 Field Program

NASA Astrophysics Data System (ADS)

DiGangi, E.; MacGorman, D. R.; Ziegler, C.; Betten, D.; Biggerstaff, M. I.

2017-12-01

Lightning initiation in thunderstorms requires that the local electric field magnitude exceed breakdown values somewhere, and this tends to occur between regions of positive and negative charge, where the largest electric field magnitudes tend to occur. Past studies have demonstrated that, near updrafts, storms with very strong updrafts tend to elevate regions of charge and of flash initiations higher, as well as to have more flashes initiated by small pockets of charge, than in storms with much weaker updrafts. In all thunderstorms, the source of these charge regions is generally thought to be microscopic charge separation via the relative growth rate noninductive mechanism, followed by macroscopic charge separation via sedimentation, although other charge generation mechanisms can contribute to charge in some regions. Charge generation and lightning initiation are therefore inherently dependent on the microphysical and kinematic characteristics of a given storm. This study compares the results of a hydrometeor classification algorithm applied to C-band mobile radar data with mixing ratios calculated by a diabatic Lagrangian analysis retrieval from the dual-Doppler wind fields for two storms, the 29-30 May 2012 supercell storm and the 21 June 2012 multicell storm, observed during the Deep Convective Clouds and Chemistry experiment. Using these data, we then compare the inferred microphysical and kinematic characteristics of regions in which the Oklahoma Lightning Mapping Array indicated that flashes were initiated in these two very different storms.

Electronic structure of scandium-doped MgB2

NASA Astrophysics Data System (ADS)

de La Peña, Omar; Agrestini, Stefano

2005-03-01

Recently has been reported the synthesis of a new superconducting alloy based on MgB2, where Mg is partially substituted with Sc. In order to analyze the effect of Sc doping on the structural and superconducting properties of Mg1-xScxB2, we have performed a detailed study of the electronic structure for this new diboride. The calculations have been done using the first-principles LAPW method, within the supercell approach for modeling the doping. In this work we report results for the electronic band structure, Fermi surface, and density of states. The effect of the Sc-d orbitals on the structural and electronic properties of Mg1-xScxB2 is analyzed. Increasing the Sc concentration (x) the σ-band is gradually filled, because Sc have one valence electron more than Mg. Interestingly, the analysis of the band structure shows that even for ScB2 the top of the σ-band remain above the Fermi level, nevertheless the σ-band presents high dispersion and has an important contribution of d states. In this way, in addition to the band filling effect, Sc doping gradually reduces the two-dimensional character of the σ- band in Mg1-xScxB2 as a result of increasing the sp(B)-d(Sc) hybridization. This research was partially supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant. No. 43830-F

The behaviour of transuranic mixed oxide fuel in a Candu-900 reactor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morreale, A. C.; Ball, M. R.; Novog, D. R.

2012-07-01

The production of transuranic actinide fuels for use in current thermal reactors provides a useful intermediary step in closing the nuclear fuel cycle. Extraction of actinides reduces the longevity, radiation and heat loads of spent material. The burning of transuranic fuels in current reactors for a limited amount of cycles reduces the infrastructure demand for fast reactors and provides an effective synergy that can result in a reduction of as much as 95% of spent fuel waste while reducing the fast reactor infrastructure needed by a factor of almost 13.5 [1]. This paper examines the features of actinide mixed oxidemore » fuel, TRUMOX, in a CANDU{sup R}* nuclear reactor. The actinide concentrations used were based on extraction from 30 year cooled spent fuel and mixed with natural uranium in 3.1 wt% actinide MOX fuel. Full lattice cell modeling was performed using the WIMS-AECL code, super-cell calculations were analyzed in DRAGON and full core analysis was executed in the RFSP 2-group diffusion code. A time-average full core model was produced and analyzed for reactor coefficients, reactivity device worth and online fuelling impacts. The standard CANDU operational limits were maintained throughout operations. The TRUMOX fuel design achieved a burnup of 27.36 MWd/kg HE. A full TRUMOX fuelled CANDU was shown to operate within acceptable limits and provided a viable intermediary step for burning actinides. The recycling, reprocessing and reuse of spent fuels produces a much more sustainable and efficient nuclear fuel cycle. (authors)« less

The influence of transition metal solutes on the dislocation core structure and values of the Peierls stress and barrier in tungsten

NASA Astrophysics Data System (ADS)

Samolyuk, G. D.; Osetsky, Y. N.; Stoller, R. E.

2013-01-01

Several transition metals were examined to evaluate their potential for improving the ductility of tungsten. The dislocation core structure and Peierls stress and barrier of 1/2<111> screw dislocations in binary tungsten-transition metal alloys (W1-xTMx) were investigated using density functional theory calculations. The periodic quadrupole approach was applied to model the structure of the 1/2<111> dislocation. Alloying with transition metals was modeled using the virtual crystal approximation and the applicability of this approach was assessed by calculating the equilibrium lattice parameter and elastic constants of the tungsten alloys. Reasonable agreement was obtained with experimental data and with results obtained from the conventional supercell approach. Increasing the concentration of a transition metal from the VIIIA group, i.e. the elements in columns headed by Fe, Co and Ni, leads to reduction of the C‧ elastic constant and increase of the elastic anisotropy A = C44/C‧. Alloying W with a group VIIIA transition metal changes the structure of the dislocation core from symmetric to asymmetric, similarly to results obtained for W1-xRex alloys in the earlier work of Romaner et al (2010 Phys. Rev. Lett. 104 195503). In addition to a change in the core symmetry, the values of the Peierls stress and barrier are reduced. The latter effect could lead to increased ductility in a tungsten-based alloy. Our results demonstrate that alloying with any of the transition metals from the VIIIA group should have a similar effect to alloying with Re.

Elastic dipoles of point defects from atomistic simulations

NASA Astrophysics Data System (ADS)

Varvenne, Céline; Clouet, Emmanuel

2017-12-01

The interaction of point defects with an external stress field or with other structural defects is usually well described within continuum elasticity by the elastic dipole approximation. Extraction of the elastic dipoles from atomistic simulations is therefore a fundamental step to connect an atomistic description of the defect with continuum models. This can be done either by a fitting of the point-defect displacement field, by a summation of the Kanzaki forces, or by a linking equation to the residual stress. We perform here a detailed comparison of these different available methods to extract elastic dipoles, and show that they all lead to the same values when the supercell of the atomistic simulations is large enough and when the anharmonic region around the point defect is correctly handled. But, for small simulation cells compatible with ab initio calculations, only the definition through the residual stress appears tractable. The approach is illustrated by considering various point defects (vacancy, self-interstitial, and hydrogen solute atom) in zirconium, using both empirical potentials and ab initio calculations.

Molecular dynamics analysis of diffusion of uranium and oxygen ions in uranium dioxide

NASA Astrophysics Data System (ADS)

Arima, T.; Yoshida, K.; Idemitsu, K.; Inagaki, Y.; Sato, I.

2010-03-01

Diffusion behaviours of oxygen and uranium were evaluated for bulk and grain-boundaries of uranium dioxide using the molecular dynamics (MD) simulation. It elucidated that oxygen behaved like liquid in superionic state at high temperatures and migrated on sub-lattice sites accompanying formation of lattice defects such as Frenkel defects at middle temperatures. Formation energies of Frenkel and Shottky defects were compared to literature data, and migration energies of oxygen and uranium were estimated by introducing vacancies into the supercell. For grain-boundaries (GB) modelled by the coincidence-site lattice theory, MD calculations showed that GB energy and diffusivities of oxygen and uranium increased with the misorientation angle. By analysing GB structures such as pair-correlation functions, it also showed that the disordered phase was observed for uranium as well as oxygen in GBs especially for a large misorientation angle such as S5 GB. Hence, GB diffusion was much larger than bulk diffusion for oxygen and uranium.

Oxygen vacancy effects in HfO2-based resistive switching memory: First principle study

NASA Astrophysics Data System (ADS)

Dai, Yuehua; Pan, Zhiyong; Wang, Feifei; Li, Xiaofeng

2016-08-01

The work investigated the shape and orientation of oxygen vacancy clusters in HfO2-base resistive random access memory (ReRAM) by using the first-principle method based on the density functional theory. Firstly, the formation energy of different local Vo clusters was calculated in four established orientation systems. Then, the optimized orientation and charger conductor shape were identified by comparing the isosurface plots of partial charge density, formation energy, and the highest isosurface value of oxygen vacancy. The calculated results revealed that the [010] orientation was the optimal migration path of Vo, and the shape of system D4 was the best charge conductor in HfO2, which effectively influenced the SET voltage, formation voltage and the ON/OFF ratio of the device. Afterwards, the PDOS of Hf near Vo and total density of states of the system D4_010 were obtained, revealing the composition of charge conductor was oxygen vacancy instead of metal Hf. Furthermore, the migration barriers of the Vo hopping between neighboring unit cells were calculated along four different orientations. The motion was proved along [010] orientation. The optimal circulation path for Vo migration in the HfO2 super-cell was obtained.

Strategies to reduce the complexity of hydrologic data assimilation for high-dimensional models

NASA Astrophysics Data System (ADS)

Hernandez, F.; Liang, X.

2017-12-01

Probabilistic forecasts in the geosciences offer invaluable information by allowing to estimate the uncertainty of predicted conditions (including threats like floods and droughts). However, while forecast systems based on modern data assimilation algorithms are capable of producing multi-variate probability distributions of future conditions, the computational resources required to fully characterize the dependencies between the model's state variables render their applicability impractical for high-resolution cases. This occurs because of the quadratic space complexity of storing the covariance matrices that encode these dependencies and the cubic time complexity of performing inference operations with them. In this work we introduce two complementary strategies to reduce the size of the covariance matrices that are at the heart of Bayesian assimilation methods—like some variants of (ensemble) Kalman filters and of particle filters—and variational methods. The first strategy involves the optimized grouping of state variables by clustering individual cells of the model into "super-cells." A dynamic fuzzy clustering approach is used to take into account the states (e.g., soil moisture) and forcings (e.g., precipitation) of each cell at each time step. The second strategy consists in finding a compressed representation of the covariance matrix that still encodes the most relevant information but that can be more efficiently stored and processed. A learning and a belief-propagation inference algorithm are developed to take advantage of this modified low-rank representation. The two proposed strategies are incorporated into OPTIMISTS, a state-of-the-art hybrid Bayesian/variational data assimilation algorithm, and comparative streamflow forecasting tests are performed using two watersheds modeled with the Distributed Hydrology Soil Vegetation Model (DHSVM). Contrasts are made between the efficiency gains and forecast accuracy losses of each strategy used in isolation, and of those achieved through their coupling. We expect these developments to help catalyze improvements in the predictive accuracy of large-scale forecasting operations by lowering the costs of deploying advanced data assimilation techniques.

Ab initio DFT+U study of He atom incorporation into UO(2) crystals.

PubMed

Gryaznov, Denis; Heifets, Eugene; Kotomin, Eugene

2009-09-07

We present and discuss results of the density functional theory (DFT) for perfect UO(2) crystals with He atoms in octahedral interstitial positions therein. We have calculated basic bulk crystal properties and He incorporation energies into the low temperature anti-ferromagnetic UO(2) phase using several exchange-correlation functionals within the spin-polarized local density (LDA) and generalized gradient (GGA) approximations. In all DFT calculations we included the on-site correlation corrections using the Hubbard model (DFT+U approach). We analysed a potential crystalline symmetry reduction from tetragonal down to orthorhombic structure and confirmed the presence of the Jahn-Teller effect in a perfect UO(2). We discuss also the problem of a conducting electronic state arising when He is placed into a tetragonal antiferromagnetic phase of UO(2) commonly used in defect modelling. Consequently, we found a specific monoclinic lattice distortion which allowed us to restore the semiconducting state and properly estimate He incorporation energies. Unlike the bulk properties, the He incorporation energy strongly depends on several factors, including the supercell size, the use of spin polarization, the exchange-correlation functionals and on-site correlation corrections. We compare our results for the He incorporation with the previous shell model and ab initio DFT calculations.

DFT study of anisotropy effects on the electronic properties of diamond nanowires with nitrogen-vacancy center.

PubMed

Solano, Jesús Ramírez; Baños, Alejandro Trejo; Durán, Álvaro Miranda; Quiroz, Eliel Carvajal; Irisson, Miguel Cruz

2017-09-26

In the development of quantum computing and communications, improvements in materials capable of single photon emission are of great importance. Advances in single photon emission have been achieved experimentally by introducing nitrogen-vacancy (N-V) centers on diamond nanostructures. However, theoretical modeling of the anisotropic effects on the electronic properties of these materials is almost nonexistent. In this study, the electronic band structure and density of states of diamond nanowires with N-V defects were analyzed through first principles approach using the density functional theory and the supercell scheme. The nanowires were modeled on two growth directions [001] and [111]. All surface dangling bonds were passivated with hydrogen (H) atoms. The results show that the N-V introduces multiple trap states within the energy band gap of the diamond nanowire. The energy difference between these states is influenced by the growth direction of the nanowires, which could contribute to the emission of photons with different wavelengths. The presence of these trap states could reduce the recombination rate between the conduction and the valence band, thus favoring the single photon emission. Graphical abstract Diamond nanowires with nitrogen-vacancy centerᅟ.

X-ray and neutron total scattering analysis of Hy·(Bi0.2Ca0.55Sr0.25)(Ag0.25Na0.75)Nb3O10·xH2O perovskite nanosheet booklets with stacking disorder

DOE Office of Scientific and Technical Information (OSTI.GOV)

Metz, Peter; Koch, Robert; Cladek, Bernadette

Ion-exchanged Aurivillius materials form perovskite nanosheet booklets wherein well-defined bi-periodic sheets, with ~11.5 Å thickness, exhibit extensive stacking disorder. The perovskite layer contents were defined initially using combined synchrotron X-ray and neutron Rietveld refinement of the parent Aurivillius structure. The structure of the subsequently ion-exchanged material, which is disordered in its stacking sequence, is analyzed using both pair distribution function (PDF) analysis and recursive method simulations of the scattered intensity. Combined X-ray and neutron PDF refinement of supercell stacking models demonstrates sensitivity of the PDF to both perpendicular and transverse stacking vector components. Further, hierarchical ensembles of stacking models weightedmore » by a standard normal distribution are demonstrated to improve PDF fit over 1–25 Å. Recursive method simulations of the X-ray scattering profile demonstrate agreement between the real space stacking analysis and more conventional reciprocal space methods. The local structure of the perovskite sheet is demonstrated to relax only slightly from the Aurivillius structure after ion exchange.« less

Unification of the phonon mode behavior in semiconductor alloys: Theory and ab initio calculations

NASA Astrophysics Data System (ADS)

Pagès, O.; Postnikov, A. V.; Kassem, M.; Chafi, A.; Nassour, A.; Doyen, S.

2008-03-01

We demonstrate how to overcome serious problems in understanding and classification of vibration spectra in semiconductor alloys, following from traditional use of the virtual crystal approximation (VCA). We show that such different systems as InGaAs (1- bond→1 -mode behavior), InGaP (modified 2-mode), and ZnTeSe (2- bond→1 -mode) obey, in fact, the same phonon mode behavior—hence probably a universal one—of a percolation type (1- bond→2 -mode). The change of paradigm from the “VCA insight” (an averaged microscopic one) to the “percolation insight” (a mesoscopic one) offers a promising link toward the understanding of alloy disorder. The discussion is supported by ab initio simulation of the phonon density of states at the zone center of representative supercells at intermediary composition (ZnTeSe) and at the impurity-dilute limits (all systems). In particular, we propose a simple ab initio “protocol” to estimate the basic input parameters of our semiempirical “percolation” model for the calculation of the 1- bond→2 -mode vibration spectra of zinc blende alloys. With this, the model turns self-sufficient.

Theoretical prediction of silicene as a new candidate for the anode of lithium-ion batteries.

PubMed

Seyed-Talebi, Seyedeh Mozhgan; Kazeminezhad, Iraj; Beheshtian, Javad

2015-11-28

Using density functional theory calculations, we determine the band structure and DOS of graphene and silicene supercell models. We also study the adsorption mechanism of Li metal atoms and Li-ions onto free-standing silicene (buckled, θ = 101.7°) and compare the results with those of graphene. In contrast to graphene, interactions between Li metal atoms and Li-ions with the silicene surface are quite strong due to its highly reactive buckled hexagonal structure. As a consequence of structural properties the adsorption height, the most stable adsorption site and energy barrier against Li diffusion are also discussed here to outline the prospects of using silicene in electronic devices such as Li ion batteries (LiBs), hydrogen storage and molecular machines. However, in most LiBs, graphene layers are used as anode electrodes. Here, it is shown that graphene has very limited Li storage capacity and low surface area than silicene. As our models are in good agreement with previous predictions, this finding presents a possible avenue for creating better anode materials that can replace graphene for higher capacity and better cycling performance of LiBs.

Electronic structure, bonding, charge distribution, and x-ray absorption spectra of the (001) surfaces of fluorapatite and hydroxyapatite from first principles

NASA Astrophysics Data System (ADS)

Rulis, Paul; Yao, Hongzhi; Ouyang, Lizhi; Ching, W. Y.

2007-12-01

Fluorapatite (FAP) and hydroxyapatite (HAP) are two very important bioceramic crystals. The (001) surfaces of FAP and HAP crystals are studied by ab initio density functional calculations using a supercell slab geometry. It is shown that in both crystals, the O-terminated (001) surface is more stable with calculated surface energies of 0.865 and 0.871J/m2 for FAP and HAP, respectively. In FAP, the two surfaces are symmetric. In HAP, the orientation of the OH group along the c axis reduces the symmetry such that the top and bottom surfaces are no longer symmetric. It is revealed that the atoms near the surface and subsurface are significantly relaxed especially in the case of HAP. The largest relaxations occurred via the lateral movements of the O ions at the subsurface level. The electronic structures of the surface models in the form of layer-by-layer resolved partial density of states for all the atoms show systematic variation from the surface region toward the bulk region. The calculated Mulliken effective charge on each type of atom and the bond order values between cations (Ca, P) and anions (O, F) show different charge transfers and bond strength variations from the bulk crystal values. Electron charge density calculations show that the surfaces of both FAP and HAP crystals are mostly positively charged due to the presence of Ca ions at the surface. The positively charged surfaces have implications for the absorption on apatite surfaces of water and other organic molecules in an aqueous environment which are an important part of its bioactivity. The x-ray absorption near-edge structure (XANES) spectra ( Ca-K , O-K , F-K , P-K , and P-L3 edges) of both the surface models and the bulk crystals are calculated and compared. The calculations use a supercell approach which takes into account the electron-core-hole interaction. It is shown that the site-specific XANES spectra show significant differences between atoms near the surface and in the bulk and are very sensitive to the local atomic environment of each atom. This information will be very valuable for characterizing the apatite materials and in the interpretation of experimental data. Comparisons of several sets of experimental data with the weighted sums of the calculated spectra at different sites for the same element show very good agreement.

Lightning activity related to satellite and radar observations of a mesoscale convective system over Texas on 7 8 April 2002

NASA Astrophysics Data System (ADS)

Dotzek, Nikolai; Rabin, Robert M.; Carey, Lawrence D.; MacGorman, Donald R.; McCormick, Tracy L.; Demetriades, Nicholas W.; Murphy, Martin J.; Holle, Ronald L.

2005-07-01

A multi-sensor study of the leading-line, trailing-stratiform (LLTS) mesoscale convective system (MCS) that developed over Texas in the afternoon of 7 April 2002 is presented. The analysis relies mainly on operationally available data sources such as GOES East satellite imagery, WSR-88D radar data and NLDN cloud-to-ground flash data. In addition, total lightning information in three dimensions from the LDAR II network in the Dallas-Ft. Worth region is used. GOES East satellite imagery revealed several ring-like cloud top structures with a diameter of about 100 km during MCS formation. The Throckmorton tornadic supercell, which had formed just ahead of the developing linear MCS, was characterized by a high CG+ percentage below a V-shaped cloud top overshoot north of the tornado swath. There were indications of the presence of a tilted electrical dipole in this storm. Also this supercell had low average CG- first stroke currents and flash multiplicities. Interestingly, especially the average CG+ flash multiplicity in the Throckmorton storm showed oscillations with an estimated period of about 15 min. Later on, in the mature LLTS MCS, the radar versus lightning activity comparison revealed two dominant discharge regions at the back of the convective leading edge and a gentle descent of the upper intracloud lightning region into the trailing stratiform region, apparently coupled to hydrometeor sedimentation. There was evidence for an inverted dipole in the stratiform region of the LLTS MCS, and CG+ flashes from the stratiform region had high first return stroke peak currents.

Stabilizing stored PuO2 with addition of metal impurities

NASA Astrophysics Data System (ADS)

Moten, Shafaq; Huda, Muhammad

Plutonium oxides is of widespread significance due its application in nuclear fuels, space missions, as well as the long-termed storage of plutonium from spent fuel and nuclear weapons. The processes to refine and store plutonium bring many other elements in contact with the plutonium metal and thereby affect the chemistry of the plutonium. Pure plutonium metal corrodes to an oxide in air with the most stable form of this oxide is stoichiometric plutonium dioxide, PuO2. Defects such as impurities and vacancies can form in the plutonium dioxide before, during and after the refining processes as well as during storage. An impurity defect manifests itself at the bottom of the conduction band and affects the band gap of the unit cell. Studying the interaction between transition metals and plutonium dioxide is critical for better, more efficient storage plans as well as gaining insights to provide a better response to potential threats of exposure to the environment. Our study explores the interaction of a few metals within the plutonium dioxide structure which have a likelihood of being exposed to the plutonium dioxide powder. Using Density Functional Theory, we calculated a substituted metal impurity in PuO2 supercell. We repeated the calculations with an additional oxygen vacancy. Our results reveal interesting volume contraction of PuO2 supercell when one plutonium atom is substituted with a metal atom. The authors acknowledge the Texas Computing Center (TACC) at The University of Texas at Austin and High Performance Computing (HPC) at The University of Texas at Arlington.

Large charge moment change lightning on 31 May to 1 June 2013, including the El Reno tornadic storm

NASA Astrophysics Data System (ADS)

Lang, Timothy J.; Cummer, Steven A.; Petersen, Danyal; Flores-Rivera, Lizxandra; Lyons, Walter A.; MacGorman, Donald; Beasley, William

2015-04-01

On 31 May 2013, a line of severe tornadic thunderstorms (the El Reno event) developed during the local afternoon in central Oklahoma, USA. Within range of the Oklahoma Lightning Mapping Array, the evolution of the event can be separated into three distinct periods: an Early period (before 02:00 UTC on 1 June) when the storm consisted of discrete supercells, a Middle period (02:00-05:00 UTC) when the convection began merging into a linear feature and stratiform precipitation developed, and a Late period (after 05:00 UTC) featuring a mature mesoscale convective system (MCS). Each of these periods demonstrated distinct patterns in the large (>100 C km) charge moment change (CMC) lightning that was produced. During the Early period, large-CMC positive cloud-to-ground (+CG) lightning was produced in the convective cores of supercells. These flashes were small in area (typically <500 km2) and were commonly associated with a sloping midlevel positive charge region in the echo overhang on the storm's forward flank. The Middle period featured a population of larger +CMCs (>500 km2, >300 C km) in the developing stratiform, similar to typical sprite-parent lightning in MCSs. During the Late period, convective large CMC +CGs ceased and instead large-CMC negative CGs were produced in and near the MCS convection. These flashes neutralized charge both in convection as well as in adjacent stratiform and anvil precipitation. The results suggest that the CMC metric has potential applications for studying tropospheric weather.

Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals.

PubMed

Viñes, Francesc; Illas, Francesc

2017-03-30

The atomic and electronic structure of stoichiometric and reduced ZnO wurtzite has been studied using a periodic relativistic all electron hybrid density functional (PBE0) approach and numeric atom-centered orbital basis set with quality equivalent to aug-cc-pVDZ. To assess the importance of relativistic effects, calculations were carried out without and with explicit inclusion of relativistic effects through the zero order regular approximation. The calculated band gap is ∼0.2 eV smaller than experiment, close to previous PBE0 results including relativistic calculation through the pseudopotential and ∼0.25 eV smaller than equivalent nonrelativistic all electron PBE0 calculations indicating possible sources of error in nonrelativistic all electron density functional calculations for systems containing elements with relatively high atomic number. The oxygen vacancy formation energy converges rather fast with the supercell size, the predicted value agrees with previously hybrid density functional calculations and analysis of the electronic structure evidences the presence of localized electrons at the vacancy site with a concomitant well localized peak in the density of states ∼0.5 eV above the top of the valence band and a significant relaxation of the Zn atoms near to the oxygen vacancy. Finally, present work shows that accurate results can be obtained in systems involving large supercells containing up to ∼450 atoms using a numeric atomic-centered orbital basis set within a full all electron description including scalar relativistic effects at an affordable cost. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Synthesis, structure, and magnetic characterization of Cr{sub 4}US{sub 8}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ward, Matthew D.; Chan, Ian Y.; Malliakas, Christos D.

The compound Cr{sub 4}US{sub 8} has been synthesized at 1073 K and its crystal structure has been determined at 100 K. The structure is modulated with a two-fold commensurate supercell. The subcell may be indexed in an orthorhombic cell but weak supercell reflections lead to the monoclinic superspace group P2{sub 1}/c(α0γ)0s with two Cr sites, one U site, and four S sites. The structure comprises a three-dimensional framework of CrS{sub 6} octahedra with channels that are partially occupied by U atoms. Each U atom in these channels is coordinated by eight S atoms in a bicapped trigonal-prismatic arrangement. The magneticmore » behavior of Cr{sub 4}US{sub 8} is complex. At temperatures above ~120 K at all measured fields, there is little difference between field-cooled and zero field-cooled data and χ(T) decreases monotonously with temperature, which is reminiscent of the Curie–Weiss law. At lower temperatures, the temperature dependence of χ(T) is complex and strongly dependent on the magnetic field strength. - Graphical abstract: Structure of Cr{sub 4}US{sub 8} viewed down the a axis. - Highlights: • At 1073 K Cr{sub 4}US{sub 8} was synthesized and at 100 K its crystal structure was determined. • The 3D structure comprises CrS{sub 6} octahedra with channels partially occupied by U. • The magnetic behavior of Cr{sub 4}US{sub 8} is complex.« less

Optimization of process parameters for a quasi-continuous tablet coating system using design of experiments.

PubMed

Cahyadi, Christine; Heng, Paul Wan Sia; Chan, Lai Wah

2011-03-01

The aim of this study was to identify and optimize the critical process parameters of the newly developed Supercell quasi-continuous coater for optimal tablet coat quality. Design of experiments, aided by multivariate analysis techniques, was used to quantify the effects of various coating process conditions and their interactions on the quality of film-coated tablets. The process parameters varied included batch size, inlet temperature, atomizing pressure, plenum pressure, spray rate and coating level. An initial screening stage was carried out using a 2(6-1(IV)) fractional factorial design. Following these preliminary experiments, optimization study was carried out using the Box-Behnken design. Main response variables measured included drug-loading efficiency, coat thickness variation, and the extent of tablet damage. Apparent optimum conditions were determined by using response surface plots. The process parameters exerted various effects on the different response variables. Hence, trade-offs between individual optima were necessary to obtain the best compromised set of conditions. The adequacy of the optimized process conditions in meeting the combined goals for all responses was indicated by the composite desirability value. By using response surface methodology and optimization, coating conditions which produced coated tablets of high drug-loading efficiency, low incidences of tablet damage and low coat thickness variation were defined. Optimal conditions were found to vary over a large spectrum when different responses were considered. Changes in processing parameters across the design space did not result in drastic changes to coat quality, thereby demonstrating robustness in the Supercell coating process. © 2010 American Association of Pharmaceutical Scientists

Mott-to-Goodenough insulator-insulator transition in LiVO2

NASA Astrophysics Data System (ADS)

Subedi, Alaska

2017-06-01

I critically examine Goodenough's explanation for the experimentally observed phase transition in LiVO2 using microscopic calculations based on density functional and dynamical mean field theories. The high-temperature rhombohedral phase exhibits both magnetic and dynamical instabilities. Allowing a magnetic solution for the rhombohedral structure does not open an insulating gap, and an explicit treatment of the on-site Coulomb U interaction is needed to stabilize an insulating rhombohedral phase. The non-spin-polarized phonon dispersions of the rhombohedral phase show two unstable phonon modes at the wave vector (1/3 ,-1/3 ,0 ) that corresponds to the experimentally observed trimer forming instability. A full relaxation of the supercell corresponding to this instability yields a nonmagnetic state containing V3 trimers. These results are consistent with Goodenough's suggestion that the high-temperature phase is in the localized-electron regime and the transition to the low-temperature phase in the itinerant-electron regime is driven by V-V covalency.

Separating strain from composition in unit cell parameter maps obtained from aberration corrected high resolution transmission electron microscopy imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schulz, T.; Remmele, T.; Korytov, M.

2014-01-21

Based on the evaluation of lattice parameter maps in aberration corrected high resolution transmission electron microscopy images, we propose a simple method that allows quantifying the composition and disorder of a semiconductor alloy at the unit cell scale with high accuracy. This is realized by considering, next to the out-of-plane, also the in-plane lattice parameter component allowing to separate the chemical composition from the strain field. Considering only the out-of-plane lattice parameter component not only yields large deviations from the true local alloy content but also carries the risk of identifying false ordering phenomena like formations of chains or platelets.more » Our method is demonstrated on image simulations of relaxed supercells, as well as on experimental images of an In{sub 0.20}Ga{sub 0.80}N quantum well. Principally, our approach is applicable to all epitaxially strained compounds in the form of quantum wells, free standing islands, quantum dots, or wires.« less

Origin of multiple band gap values in single width nanoribbons

PubMed Central

Goyal, Deepika; Kumar, Shailesh; Shukla, Alok; Kumar, Rakesh

2016-01-01

Deterministic band gap in quasi-one-dimensional nanoribbons is prerequisite for their integrated functionalities in high performance molecular-electronics based devices. However, multiple band gaps commonly observed in graphene nanoribbons of the same width, fabricated in same slot of experiments, remain unresolved, and raise a critical concern over scalable production of pristine and/or hetero-structure nanoribbons with deterministic properties and functionalities for plethora of applications. Here, we show that a modification in the depth of potential wells in the periodic direction of a supercell on relative shifting of passivating atoms at the edges is the origin of multiple band gap values in nanoribbons of the same width in a crystallographic orientation, although they carry practically the same ground state energy. The results are similar when calculations are extended from planar graphene to buckled silicene nanoribbons. Thus, the findings facilitate tuning of the electronic properties of quasi-one-dimensional materials such as bio-molecular chains, organic and inorganic nanoribbons by performing edge engineering. PMID:27808172

Multiple cyclic tornado production modes in the 5 May 2007 Greensburg, Kansas supercell storm

NASA Astrophysics Data System (ADS)

Tanamachi, Robin Lynn

Long-track, violent tornadoes are rare events, but are responsible for a disproportionate majority of tornado fatalities, injuries, and property damage. It has been observed that such tornadoes are often generated as part of a series produced by one supercell, and preceded by one or more smaller tornadoes. At some point, a transition in the tornado production mode occurs, from short-track, cyclic tornado production (mode I), to long-track, single (plus satellite) tornado production (mode II). This transition has been documented only a few times at close range by Doppler weather radars. A cyclic, tornadic supercell ("the Greensburg storm") generated at least 22 tornadoes in southwest Kansas on 5 May 2007. One of these was the first documented EF-5 tornado ("the Greensburg tornado"), which destroyed 95% of the buildings in Greensburg, Kansas and caused 11 fatalities. The University of Massachusetts X-band, polarimetric, mobile Doppler radar (UMass X-Pol), which was operating in the area as part of a severe storms research project, collected data in the Greensburg storm for over an hour, including its transition from tornado production mode I to mode II. The first 10 tornadoes produced by the Greensburg storm can be seen in this UMass X-Pol data set. In this study, the UMass X-Pol data (as well as contemporaneous data from the WSR-88D at Dodge City, Kansas, or KDDC) are analyzed with the aim of diagnosing whether this transition occurred as a result of changes in the environmental wind profile, interaction of tornadoes with the storm's cold pool, or a combination of the two. These efforts met with limited success, largely because of the relative scarcity of observations of low-level flow in the inflow sector of the Greensburg storm. However, in the process, features of the Greensburg storm related to tornado production (such as vortices, updrafts, and polarimetric signatures) are documented, and relationships among them before, during, and after this transition are diagnosed. In particular, it is found that: (1) The horizontal motions of the earlier tornadoes (mode I) tracked to the left with respect to the updraft motion, while the motion of the Greensburg tornado and its satellites (mode II) more closely matched that of the updraft. (2) The vortex signatures in the UMass X-Pol data matched with the surveyed damage tracks. In addition, several non-tornadic circulations were documented. (4) A forward surge and retreat of a RFGF was documented a few minutes before the development of the Greensburg tornado. (4) At least two cyclonic-anticyclonic pairs of satellite tornadoes (of the Greensburg tornado) occurred, possibly indicating the upward arching of low-level horizontal vortex lines over bulges in the RFGF. (5) Weak-echo holes are documented in several tornadoes, and found to be consistently collocated with corresponding vortex signatures in azimuth but biased slightly far from the radar in range. (6) A polarimetric tornadic debris signature is found near the surface in the mature Greensburg tornado. In addition, a ZDR arc is documented whose presence corroborates increasing low-level vertical wind shear in the inflow sector. Other polarimetric supercell features are consistent with those found in previous studies. In an attempt to retrieve in-storm variables not observed by radar, KDDC and UMass X-Pol radar data were assimilated into a numerical weather prediction model using the ensemble Kalman filter (EnKF) technique. Two sets of experiments were performed, one in which UMass X-Pol data were either included or withheld from assimilation with KDDC data, and another in which the 0 -- 3 km AGL initial environmental wind profile was modified to include a low-level jet, or not. Assimilation of UMass X-Pol data results in more pronounced changes to the analyses than the addition of a low-level jet, although both changes result in nearsurface vortices that are stronger, deeper, and longer-lived than in experiments without. When UMass X-Pol data are assimilated, vortices appear in the analyses that correspond to mode I tornadoes, and the southward-spreading, surface cold pool from the Greensburg storm (which likely results from the use of a relatively simple microphysical parameterization scheme) deflects around the assimilated observations of southerly flow at the UMass X-Pol deployment site. Neither of these features appear when UMass X-Pol data are withheld. I close by discussing the implications of these results for future avenues of research involving analysis and assimilation of data from mobile Doppler radars, including storm-scale prediction.

Lamb waves in phononic crystal slabs with square or rectangular symmetries

NASA Astrophysics Data System (ADS)

Brunet, Thomas; Vasseur, Jérôme; Bonello, Bernard; Djafari-Rouhani, Bahram; Hladky-Hennion, Anne-Christine

2008-08-01

We report on both numerical and experimental results showing the occurrence of band gaps for Lamb waves propagating in phononic crystal plates. The structures are made of centered rectangular and square arrays of holes drilled in a silicon plate. A supercell plane wave expansion method is used to calculate the band structures and to predict the position and the magnitude of the gaps. The band structures of phononic crystal slabs are then measured using a laser ultrasonic technique. Lamb waves in the megahertz range and with wave vectors ranging over more than the first two reduced Brillouin zones are investigated.

Vacancy effects on the electronic and structural properties pentacene

NASA Astrophysics Data System (ADS)

Laraib, Iflah; Janotti, Anderson

Defects in organic crystals are likely to affect charge transport in organic electronic devices. Vacancies can create lattice distortions and modify electronic states associated with the molecules in its surrounding. Spectroscopy experiments indicate that molecular vacancies trap charge carriers. Experimental characterization of individual defects is challenging and unambiguous. Here we use density functional calculations including van der Waals interactions in a supercell approach to study the single vacancy in pentacene, a prototype organic semiconductor. We determine formation energies, local lattice relaxations, and discuss how vacancies locally distort the lattice and affect the electronic properties of the host organic semiconductor.

Ultrafast electron diffraction pattern simulations using GPU technology. Applications to lattice vibrations.

PubMed

Eggeman, A S; London, A; Midgley, P A

2013-11-01

Graphical processing units (GPUs) offer a cost-effective and powerful means to enhance the processing power of computers. Here we show how GPUs can greatly increase the speed of electron diffraction pattern simulations by the implementation of a novel method to generate the phase grating used in multislice calculations. The increase in speed is especially apparent when using large supercell arrays and we illustrate the benefits of fast encoding the transmission function representing the atomic potentials through the simulation of thermal diffuse scattering in silicon brought about by specific vibrational modes. © 2013 Elsevier B.V. All rights reserved.

Evanescent waves and deaf bands in sonic crystals

NASA Astrophysics Data System (ADS)

Romero-García, V.; Garcia-Raffi, L. M.; Sánchez-Pérez, J. V.

2011-12-01

The properties of sonic crystals (SC) are theoretically investigated in this work by solving the inverse problem k(ω) using the extended plane wave expansion (EPWE). The solution of the resulting eigenvalue problem gives the complex band structure which takes into account both the propagating and the evanescent modes. In this work we show the complete mathematical formulation of the EPWE for SC and the supercell approximation for its use in both a complete SC and a SC with defects. As an example we show a novel interpretation of the deaf bands in a complete SC in good agreement with multiple scattering simulations.

Kinematic and Microphysical Control of Lightning Flash Rate over Northern Alabama

NASA Technical Reports Server (NTRS)

Carey, Lawrence D.; Bain, Anthony L.; Matthee, Retha; Schultz, Christopher J.; Schultz, Elise V.; Deierling, Wiebke; Petersen, Walter A.

2015-01-01

The Deep Convective Clouds and Chemistry (DC3) experiment seeks to examine the relationship between deep convection and the production of nitrogen oxides (NO (sub x)) via lightning (LNO (sub x)). A critical step in estimating LNO (sub x) production in a cloud-resolving model (CRM) without explicit lightning is to estimate the flash rate from available model parameters that are statistically and physically correlated. As such, the objective of this study is to develop, improve and evaluate lightning flash rate parameterizations in a variety of meteorological environments and storm types using radar and lightning mapping array (LMA) observations taken over Northern Alabama from 2005-2012, including during DC3. UAH's Advanced Radar for Meteorological and Operational Research (ARMOR) and the Weather Surveillance Radar - 1988 Doppler (WSR 88D) located at Hytop (KHTX) comprises the dual-Doppler and polarimetric radar network, which has been in operation since 2004. The northern Alabama LMA (NA LMA) in conjunction with Vaisala's National Lightning Detection Network (NLDN) allow for a detailed depiction of total lightning during this period. This study will integrate ARMOR-KHTX dual Doppler/polarimetric radar and NA LMA lightning observations from past and ongoing studies, including the more recent DC3 results, over northern Alabama to form a large data set of 15-20 case days and over 20 individual storms, including both ordinary multicell and supercell convection. Several flash rate parameterizations will be developed and tested, including those based on 1) graupel/small hail volume; 2) graupel/small hail mass, and 3) convective updraft volume. Sensitivity of the flash rate parameterizations to storm intensity, storm morphology and environmental conditions will be explored.

The complex metal-rich boride Ti1+xRh2-x+yIr3-yB3 (x=0.68, y=1.06) with a new structure type containing B4 zigzag fragments: Synthesis, crystal chemistry and theoretical calculations

NASA Astrophysics Data System (ADS)

Goerens, Christian; Fokwa, Boniface P. T.

2012-08-01

Polycrystalline samples and single crystals of the new complex boride Ti1+xRh2-x+yIr3-yB3 (x=0.68; y=1.06) were synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere and characterized by X-Ray diffraction as well as EDX measurements. The crystal structure was refined on the basis of single crystal data. The new phase, which represents a new structure type containing trans zigzag B4 fragments as well as isolated boron atoms crystallizes in the orthorhombic space group Pbam (Nr. 55) with the lattice parameters a=8.620(1) Å, b=14.995(2) Å and c=3.234(1) Å. First-principles density functional theory calculations using the Vienna ab-initio simulation package (VASP) were performed on an appropriate structural model (using a supercell approach) and the experimental crystallographic data could be reproduced accurately. Based on this model, the density of states and crystal orbital Hamilton population (for bonding analysis) were calculated, using the linear muffin-tin orbital atomic sphere approximation (LMTO-ASA) method. According to these calculations, this metal-rich compound should be metallic, as expected. Furthermore, very strong boron-boron interactions are observed in the trans zigzag B4 fragment, which induce a clear differentiation of two types of metal-boron contacts with different strength. The observed three-dimensional metal-metal interaction is in good agreement with the predicted metallic behavior.

Radar observations of a tornado-spawning storm complex in Southeast Brazil and Meso-Eta forecasts of this extreme event

NASA Astrophysics Data System (ADS)

Held, Gerhard; Gomes, Jorge Luis; Gomes, Ana Maria

2014-05-01

During the early afternoon of 22 September 2013, severe storms, accompanied by large hail, damaging winds, heavy precipitation and intense lightning activity, devastated a region in the southeast State of São Paulo. Several extremely intense storm cells moved at up to 80 km/h east-southeastwards, ahead of a strong cold front approaching through Paraná, which created extremely unstable conditions that led to deep convection and overshooting towers up to 18 km. At least one of theses cells spawned a tornado when it reached the town of Taquarituba. The tornado traversed the town from south-southwest to north-northeast and was responsible for 63 people injured and two fatalities. Based on the damage reported, it was at least an F3 according to the Fujita scale. The objective of the present study is to characterize this severe thunderstorm event, using different types of data, and to evaluate the forecasts provided by the Meso-Eta model centered over Bauru. The pre-frontal and frontal convective cells were tracked throughout their life-time by IPMet's Doppler radars, which cover the western and central regions of the State São Paulo, as well as northern Paraná State. Radar volume scans, generated every 7,5 min, were processed with the TITAN (Thunderstorm Identification, Tracking, Analysis and Nowcasting) Software, yielding the following preliminary results: as the storm complex traversed the Paranapanema River, which forms the border between the two states, the cells intensified drastically and shortly before reaching the town of Taquarituba, that particular cell displayed extremely strong radial shear just above the cloud base (about -20 to +35 m/s), which led to the formation of a deep meso-cyclone, from which the tornado spawned and touched down at around 14:30 LT (LT=UT-3h). Cell properties calculated by TITAN showed a drastic increase of VIL (Vertically Integrated Liquid water content) from 13:52 LT (7,9 kg/m2) to a maximum of 61,8 kg/m2 at 14:15 LT. From 14:22 LT to 14:45 LT the VIL dropped to 14,2 kg/m2, indicative of destructive winds reaching the ground, coincident with the tornado touch-down. Simultaneously, the accumulated hail mass aloft increased from 0 to 802 ktons at 14:22 LT, which subsequently dropped to the ground, confirmed by the likewise decrease of VIL. Furthermore, the fact that the 40 dBZ radar reflectivity reached up to 16,6 km at the time of the tornado occurrence was also outstanding, while maximum reflectivities varied between 50 and 60 dBZ during 90 min. The Meso-Eta model is initiated twice daily (00 and 12 UT) for a domain, which amply covers the State of São Paulo at a resolution of 10x10km horizontally and 38 levels from 1000 to 50 hPa. It also computes additional convective parameters (Storm Relative Helicity (SRH), BRN Shear, supercell index, etc), as well as vertical profiles (Skew-T-Log-P) at any specified grid point. Furthermore, each run of the model is executed twice, using the convection parameterization of Betts & Miller and Kain-Fritsch, respectively. Based on the forecast from the 21Sept2013-12UT and 22Sept2013-00UT model runs (+27h & +30h and +15h & +18h, respectively), a warning for very severe storms to occur in the region from Ourinhos to Taquarituba could be emitted during the night before the extreme event. Some of the indicators were: CAPE 3000-4000 J/kg; K Index 38-42; strong wind shear between 500 hPa and 250 hPa (northwest at ±20 m/s to west at 30m/s); Omega at 500 hPa -1,0 to -1,4 Pa/s; Supercell Parameter -1 and SRH 150-200 m2/s2. The time window ranged from 12:00 to 18:00 LT. The Skew-T diagram at 09:00LT at Taquarituba indicated relatively dry air between 600-200hPa, which was quickly moistened as the cold front approached.

Advancing Efficient All-Electron Electronic Structure Methods Based on Numeric Atom-Centered Orbitals for Energy Related Materials

NASA Astrophysics Data System (ADS)

Blum, Volker

This talk describes recent advances of a general, efficient, accurate all-electron electronic theory approach based on numeric atom-centered orbitals; emphasis is placed on developments related to materials for energy conversion and their discovery. For total energies and electron band structures, we show that the overall accuracy is on par with the best benchmark quality codes for materials, but scalable to large system sizes (1,000s of atoms) and amenable to both periodic and non-periodic simulations. A recent localized resolution-of-identity approach for the Coulomb operator enables O (N) hybrid functional based descriptions of the electronic structure of non-periodic and periodic systems, shown for supercell sizes up to 1,000 atoms; the same approach yields accurate results for many-body perturbation theory as well. For molecular systems, we also show how many-body perturbation theory for charged and neutral quasiparticle excitation energies can be efficiently yet accurately applied using basis sets of computationally manageable size. Finally, the talk highlights applications to the electronic structure of hybrid organic-inorganic perovskite materials, as well as to graphene-based substrates for possible future transition metal compound based electrocatalyst materials. All methods described here are part of the FHI-aims code. VB gratefully acknowledges contributions by numerous collaborators at Duke University, Fritz Haber Institute Berlin, TU Munich, USTC Hefei, Aalto University, and many others around the globe.

The Midlatitude Continental Convective Clouds Experiment (MC3E)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jensen, Mark P.; Petersen, Walt A.; Bansemer, Aaron

The Midlatitude Continental Convective Clouds Experiment (MC3E), a field program jointly led by the U.S. Department of Energy’s Atmospheric Radiation Measurement program and the NASA Global Precipitation Measurement (GPM) Mission, was conducted in south-central Oklahoma during April – May 2011. MC3E science objectives were motivated by the need to improve understanding of midlatitude continental convective cloud system lifecycles, microphysics, and GPM precipitation retrieval algorithms. To achieve these objectives a multi-scale surface- and aircraft-based in situ and remote sensing observing strategy was employed. A variety of cloud and precipitation events were sampled during the MC3E, of which results from three deepmore » convective events are highlighted. Vertical structure, air motions, precipitation drop-size distributions and ice properties were retrieved from multi-wavelength radar, profiler, and aircraft observations for an MCS on 11 May. Aircraft observations for another MCS observed on 20 May were used to test agreement between observed radar reflectivities and those calculated with forward-modeled reflectivity and microwave brightness temperatures using in situ particle size distributions and ice water content. Multi-platform observations of a supercell that occurred on 23 May allowed for an integrated analysis of kinematic and microphysical interactions. A core updraft of 25 ms-1 supported growth of hail and large rain drops. Data collected during the MC3E campaign is being used in a number of current and ongoing research projects and is available through the DOE ARM and NASA data archives.« less

First-principles calculations of the interaction between hydrogen and 3d alloying atom in nickel

NASA Astrophysics Data System (ADS)

Liu, Wenguan; Qian, Yuan; Zhang, Dongxun; Liu, Wei; Han, Han

2015-10-01

Knowledge of the behavior of hydrogen (H) in Ni-based alloy is essential for the prediction of Tritium behavior in Molten Salt Reactor. First-principles calculations were performed to investigate the interaction between H and 3d transition metal (TM) alloying atom in Ni-based alloy. H prefers the octahedral interstitial site to the tetrahedral interstitial site energetically. Most of the 3d TM elements (except Zn) attract H. The attraction to H in the Ni-TM-H system can be mainly attributed to the differences in electronegativity. With the large electronegativity, H and Ni gain electrons from the other TM elements, resulting in the enhanced Ni-H bonds which are the source of the attraction to H in the Ni-TM-H system. The obviously covalent-like Cr-H and Co-H bindings are also beneficial to the attraction to H. On the other hand, the repulsion to H in the Ni-Zn-H system is due to the stable electronic configuration of Zn. We mainly utilize the results calculated in 32-atom supercell which corresponds to the case of a relatively high concentration of hydrogen. Our results are in good agreement with the experimental ones.

Synthesis and characterization of two crystallographic forms of Ag{sub 0.79}VS{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ali, Mazhar N., E-mail: maz@berkeley.edu; Ji, Huiwen; Hirai, Daigorou

2013-06-15

A previously unreported compound, Ag{sub 0.79}VS{sub 2}, has been synthesized; its structure and elementary properties are reported. Ag{sub 0.79}VS{sub 2} crystallizes in two forms, designated as the α and β, related to the 1s-InTaS{sub 2} structure. Single crystal x-ray diffraction shows the α form to have a single layer hexagonal structure with a unit cell of 3.213(3) Å×7.809(6) Å, consisting of layers of edge-shared VS{sub 6} triangular prisms separated by layers of Ag. The β form is similar but has an a{sub o}√((3)) supercell in the basal plane, yielding a unit cell of 5.573(5) Å×7.822(6) Å. Both forms have disorderedmore » and displaced silver in the basal plane, but the β form has partial ordering of its silver sublattice and in-plane vanadium trimers. Resistivity measurements show metallic temperature dependence with an unusual hysteresis between 210 K and 130 K. Magnetic susceptibility measurements show Pauli Paramagnetic behavior. The Seebeck coefficient at 300 K is 42 µV/K. - Graphical abstract: Red=Vanadium, Gray=Silver, Yellow=Sulfur. Top left is α-Ag{sub 0.79}VS{sub 2} in the 1s-InTaS{sub 2} structure type. Top right: 2a×2b projection down the c-axis with displacement ellipsoids (50% probability) of atoms drawn to illustrate the split silver model. Bottom left is β-Ag{sub 0.79}VS{sub 2} having the a{sub o}√((3)) supercell. Bottom right: projection along the c-axis, displacement ellipsoids of atoms drawn. - Highlights: • Two crystallographic forms of Ag{sub 0.79}VS{sub 2}, designated α and β, are reported. • They are found to crystallize in the 1s-InTaS{sub 2} structure type. • β-Ag{sub 0.79}VS{sub 2} has partial ordering of the Ag sublattice and vanadium trimers. • Ag{sub 0.79}VS{sub 2} shows Pauli Paramagnetic behavior, a Seebeck coefficient of 42 µV/K at 300 K. • Ag{sub 0.79}VS{sub 2} shows metallic resistivity with an unusual hysteresis between 210 K and 130 K.« less

Large Charge Moment Change Lightning in an Oklahoma Mesoscale Convective System

NASA Technical Reports Server (NTRS)

Lang, Timothy J.; Cummer, Steven; Petersen, Danyal; Flores-Rivera, Lizxandra; Lyons, Walt; MacGorman, Donald; Beasley, William

2014-01-01

On 31 May 2013, a line of severe thunderstorms developed during the local afternoon in central Oklahoma, USA. One of the supercells produced the El Reno tornado, which caused significant damage and killed several people. During the 2300 UTC hour (during the mature supercell stage and just after the tornado began), the storm produced several positive cloud-to-ground (+CG) lightning strokes that featured large (> 100 C km) impulse charge moment changes (iCMCs; charge moment during the first 2 ms after the return stroke). These discharges occurred mainly in convection, in contrast to the typical pattern of large-CMC and sprite-parent +CGs occurring mainly in stratiform precipitation regions. After this time, the line of thunderstorms evolved over several hours into a large mesoscale convective system (MCS). By the 0700 UTC hour on 1 June 2013, the large-CMC pattern had changed markedly. Large-CMC negative CGs, which were absent early in the storm's lifetime, occurred frequently within convection. Meanwhile, large-CMC +CGs had switched to occurring mainly within the broad stratiform region that had developed during the intervening period. The evolution of the large-CMC lightning in this case will be examined using a mix of national mosaics of radar reflectivity, the Oklahoma Lightning Mapping Array (OKLMA), the Charge Moment Change Network (CMCN), and the National Lightning Detection Network (NLDN). A major goal of this study is understanding how storm structure and evolution affected the production of large-CMC lightning. It is anticipated that this will lead to further insight into how and why storms produce the powerful lightning that commonly causes sprites in the upper atmosphere.

Vertically integrated visible and near-infrared metasurfaces enabling an ultra-broadband and highly angle-resolved anomalous reflection.

PubMed

Gao, Song; Lee, Sang-Shin; Kim, Eun-Soo; Choi, Duk-Yong

2018-06-21

An optical device with minimized dimensions, which is capable of efficiently resolving an ultra-broad spectrum into a wide splitting angle but incurring no spectrum overlap, is of importance in advancing the development of spectroscopy. Unfortunately, this challenging task cannot be easily addressed through conventional geometrical or diffractive optical elements. Herein, we propose and demonstrate vertically integrated visible and near-infrared metasurfaces which render an ultra-broadband and highly angle-resolved anomalous reflection. The proposed metasurface capitalizes on a supercell that comprises two vertically concatenated trapezoid-shaped aluminum antennae, which are paired with a metallic ground plane via a dielectric layer. Under normal incidence, reflected light within a spectral bandwidth of 1000 nm ranging from λ = 456 nm to 1456 nm is efficiently angle-resolved to a single diffraction order with no spectrum overlap via the anomalous reflection, exhibiting an average reflection efficiency over 70% and a substantial angular splitting of 58°. In light of a supercell pitch of 1500 nm, to the best of our knowledge, the micron-scale bandwidth is the largest ever reported. It is noted that the substantially wide bandwidth has been accomplished by taking advantage of spectral selective vertical coupling effects between antennae and ground plane. In the visible regime, the upper antenna primarily renders an anomalous reflection by cooperating with the lower antenna, which in turn cooperates with the ground plane and produces phase variations leading to an anomalous reflection in the near-infrared regime. Misalignments between the two antennae have been particularly inspected to not adversely affect the anomalous reflection, thus guaranteeing enhanced structural tolerance of the proposed metasurface.

Large Charge Moment Change Lightning in an Oklahoma Mesoscale Convective System

NASA Technical Reports Server (NTRS)

Lang, Timothy J.; Cummer, Steven; Beasley, William; Flores-Rivera, Lizxandra; Lyons, Walt; MacGorman, Donald

2014-01-01

On 31 May 2013, a line of severe thunderstorms developed during the local afternoon in central Oklahoma, USA. One of the supercells produced the El Reno tornado, which caused significant damage and killed several people. During the 2300 UTC hour (during the mature supercell stage and just after the tornado began), the storm produced several positive cloud-to-ground (+CG) lightning strokes that featured large (> 75 C km) impulse charge moment changes (iCMCs - charge moment during the first 2 ms after the return stroke). These discharges occurred mainly in convection, in contrast to the typical pattern of large-CMC and sprite-parent +CGs occurring mainly in stratiform precipitation regions. After this time, the line of thunderstorms evolved over several hours into a large mesoscale convective system (MCS). By the 0700 UTC hour on 1 June 2013, the large- CMC pattern had changed markedly. Large-CMC negative CGs, which were absent early in the storm's lifetime, occurred frequently within convection. Meanwhile, large- CMC +CGs had switched to occurring mainly within the broad stratiform region that had developed during the intervening period. The evolution of the large-CMC lightning in this case will be examined using a mix of polarimetric data from individual radars, national mosaics of radar reflectivity, the Oklahoma Lightning Mapping Array (OKLMA), the Charge Moment Change Network (CMCN), and the National Lightning Detection Network (NLDN). A major goal of this study is understanding how storm structure and evolution affected the production of large-CMC lightning. It is anticipated that this will lead to further insight into how and why storms produce the powerful lightning that commonly causes sprites in the upper atmosphere.

Single and multi-band electromagnetic induced transparency-like metamaterials with coupled split ring resonators

NASA Astrophysics Data System (ADS)

Bagci, Fulya; Akaoglu, Baris

2017-08-01

We present a metamaterial configuration exhibiting single and multi-band electromagnetic induced transparency (EIT)-like properties. The unit cell of the single band EIT-like metamaterial consists of a multi-split ring resonator surrounded by a split ring resonator. The multi-split ring resonator acts as a quasi-dark or dark resonator, depending on the polarization of the incident wave, and the split ring resonator serves as the bright resonator. Combination of these two resonators results in a single band EIT-like transmission inside the stop band. EIT-like transmission phenomenon is also clearly observed in the measured transmission spectrum at almost the same frequencies for vertical and horizontal polarized waves, and the numerical results are verified for normal incidence. Moreover, multi-band transmission windows are created within a wide band by combining the two slightly different single band EIT-like metamaterial unit cells that exhibit two different coupling strengths inside a supercell configuration. Group indices as high as 123 for single band and 488 for tri-band transmission, accompanying with high transmission rates (over 80%), are achieved, rendering the metamaterial very suitable for multi-band slow light applications. It is shown that the group delay of the propagating wave can be increased and dynamically controlled by changing the polarization angle. Multi-band EIT-like transmission is also verified experimentally, and a good agreement with simulations is obtained. The proposed novel methodology for obtaining multi-band EIT, which takes advantage of a supercell configuration by hosting slightly different configured unit cells, can be utilized for easily formation and manipulation of multi-band transmission windows inside a stop band.

Total Lightning Characteristics with Respect to Radar-Derived Mesocyclone Strength

NASA Technical Reports Server (NTRS)

Stough, Sarah M.; Carey, Lawrence D.; Schultz, Christopher J.

2015-01-01

Recent work investigating the microphysical and kinematic relationship between a storm's updraft, its total lightning production, and manifestations of severe weather has resulted in development of tools for improved nowcasting of storm intensity. The total lightning jump algorithm, which identifies rapid increases in total lightning flash rate that often precede severe events, has shown particular potential to benefit warning operations. Maximizing this capability of total lightning and its operational implementation via the lightning jump may best be done through its fusion with radar and radar-derived intensity metrics. Identification of a mesocyclone, or quasi-steady rotating updraft, in Doppler velocity is the predominant radar-inferred early indicator of severe potential in a convective storm. Fused lightning-radar tools that capitalize on the most robust intensity indicators would allow enhanced situational awareness for increased warning confidence. A foundational step toward such tools comes from a better understanding of the updraft-centric relationship between intensification of total lightning production and mesocyclone development and strength. The work presented here utilizes a sample of supercell case studies representing a spectrum of severity. These storms are analyzed with respect to total lightning flash rate and the lightning jump alongside mesocyclone strength derived objectively from the National Severe Storms Laboratory (NSSL) Mesocyclone Detection Algorithm (MDA) and maximum azimuthal shear through a layer. Early results indicate that temporal similarities exist in the trends between total lightning flash rate and low- to mid-level rotation in supercells. Other characteristics such as polarimetric signatures of rotation, flash size, and cloud-to-ground flash ratio are explored for added insight into the significance of these trends with respect to the updraft and related processes of severe weather production.

Extent of hydrogen coverage of Si(001) under chemical vapor deposition conditions from ab initio approaches

NASA Astrophysics Data System (ADS)

Rosenow, Phil; Tonner, Ralf

2016-05-01

The extent of hydrogen coverage of the Si(001) c(4 × 2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy contributions are well described using a hybrid functional. The temperature dependence of the coverage in thermodynamic equilibrium was studied computing the phonon spectrum in a supercell approach. As an approximation to these demanding computations, an interpolated phonon approach was found to give comparable accuracy. The simpler ab initio thermodynamic approach is not accurate enough for the system studied, even if corrections by the Einstein model for surface vibrations are considered. The on-set of H2 desorption from the fully hydrogenated surface is predicted to occur at temperatures around 750 K. Strong changes in hydrogen coverage are found between 1000 and 1200 K in good agreement with previous reflectance anisotropy spectroscopy experiments. These findings allow a rational choice for the surface state in the computational treatment of chemical reactions under typical metal organic vapor phase epitaxy conditions on Si(001).

First-principles study of metallic iron interfaces

NASA Astrophysics Data System (ADS)

Hung, A.; Yarovsky, I.; Muscat, J.; Russo, S.; Snook, I.; Watts, R. O.

2002-04-01

Adhesion between clean, bulk-terminated bcc Fe(1 0 0) and Fe(1 1 0) matched and mismatched surfaces was simulated within the theoretical framework of the density functional theory. The generalized-gradient spin approximation exchange-correlation functional was used in conjunction with a plane wave-ultrasoft pseudopotential representation. The structure and properties of bulk bcc Fe were calculated in order to establish the reliability of the methodology employed, as well as to determine suitably converged values of computational parameters to be used in subsequent surface calculations. Interfaces were modelled using a single supercell approach, with the interfacial separation distance manipulated by the size of vacuum separation between vertically adjacent surface cells. The adhesive energies at discrete interfacial separations were calculated for each interface and the resulting data fitted to the universal binding energy relation (UBER) of Rose et al. [Phys. Rev. Lett. 47 (1981) 675]. An interpretation of the values of the fitted UBER parameters for the four Fe interfaces studied is given. In addition, a discussion on the validity of the employed computational methodology is presented.

Extent of hydrogen coverage of Si(001) under chemical vapor deposition conditions from ab initio approaches

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rosenow, Phil; Tonner, Ralf, E-mail: tonner@chemie.uni-marburg.de

2016-05-28

The extent of hydrogen coverage of the Si(001) c(4 × 2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy contributions are well described using a hybrid functional. The temperature dependence of the coverage in thermodynamic equilibrium was studied computing the phonon spectrum in a supercell approach. As an approximation to these demanding computations, an interpolated phonon approach was found to give comparable accuracy. The simpler ab initio thermodynamic approach is not accurate enough for the system studied, even if corrections by the Einstein model for surface vibrations are considered. Themore » on-set of H{sub 2} desorption from the fully hydrogenated surface is predicted to occur at temperatures around 750 K. Strong changes in hydrogen coverage are found between 1000 and 1200 K in good agreement with previous reflectance anisotropy spectroscopy experiments. These findings allow a rational choice for the surface state in the computational treatment of chemical reactions under typical metal organic vapor phase epitaxy conditions on Si(001).« less

Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

DOE PAGES

Tait, E. W.; Ratcliff, L. E.; Payne, M. C.; ...

2016-04-20

Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree withmore » those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. As a result, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable.« less

Self-diffusion in MgO--a density functional study.

PubMed

Runevall, Odd; Sandberg, Nils

2011-08-31

Density functional theory calculations have been performed to study self-diffusion in magnesium oxide, a model material for a wide range of ionic compounds. Formation energies and entropies of Schottky defects and divacancies were obtained by means of total energy and phonon calculations in supercell configurations. Transition state theory was used to estimate defect migration rates, with migration energies taken from static calculations, and the corresponding frequency factors estimated from the phonon spectrum. In all static calculations we corrected for image effects using either a multipole expansion or an extrapolation to the low concentration limit. It is shown that both methods give similar results. The results for self-diffusion of Mg and O confirm the previously established picture, namely that in materials of nominal purity, Mg diffuses extrinsically by a single vacancy mechanism, while O diffuses intrinsically by a divacancy mechanism. Quantitatively, the current results are in very good agreement with experiments concerning O diffusion, while for Mg the absolute diffusion rate is generally underestimated by a factor of 5-10. The reason for this discrepancy is discussed.

Lightning Behavior and its Dependence on Storm Kinematic and Precipitation Processes in Northern Alabama

NASA Technical Reports Server (NTRS)

Johnson, Elsie V.; Petersen, W. A,

2009-01-01

Numerous case studies and recent modeling studies have found that various metrics of updraft intensity appear to be reasonably well correlated to lightning production in thunderstorms, particularly severe thunderstorms. Indeed, the relationship between updraft and lightning flash rate is hypothesized to be the physical connection between a lightning "jump" signature and manifestations of severe weather such as tornadic activity. This study further examines this connection using a combination of dual Doppler wind retrievals made with the UAH ARMOR dual polarimetric and KHTX WSR 88D Doppler radar pair, together with northern Alabama Lightning Mapping Array (LMA) data. The dual Doppler data were used to construct three dimensional wind fields and the retrieved vertical velocity fields were subsequently compared to collocated total lightning flash rates observed by the LMA. Particular attention was paid to the timing of updraft pulses relative to changes in the flash rate, with the goal of assessing impacts on warning decision lead time. Results from the analysis of severe and non severe thunderstorms in Northern Alabama will be presented including the EF 4 tornado producing supercell on 6 February 2008.

Charge and magnetic ordering in the electron-doped magnetoresistive materials CaMnO3-δ (δ=0.06,0.11)

NASA Astrophysics Data System (ADS)

Wiebe, C. R.; Greedan, J. E.; Gardner, J. S.; Zeng, Z.; Greenblatt, M.

2001-08-01

The magnetoresistive ``electron''-doped materials CaMnO3-δ (δ=0.06,0.11) have been investigated using powder neutron diffraction. The two materials are n-type semiconductors which exhibit antiferromagnetic ordering at TN~125 K, but they have different magnetic structures. The CaMnO2.94 sample orders in a simple G-type antiferromagnetic structure, which is also observed in CaMnO3. The CaMnO2.89 sample, on the other hand, exhibits two magnetic features: the G-type reflections as noted above, and a set of reflections that can be indexed on a k=(0,0,14) ordering wave vector. A model for the magnetic structure is proposed which involves Mn3+/Mn4+ charge ordering concomitant with the magnetic ordering. The presence of a set of weak, temperature independent structural reflections which can also be indexed on a k=(0,0,14) supercell suggests an oxygen vacancy ordering which may play a role in the charge ordering.

Oxygen adsorption on the Al0.25Ga0.75N (0001) surface: A first-principles study

NASA Astrophysics Data System (ADS)

Fu, Jiaqi; Song, Tielei; Liang, Xixia; Zhao, Guojun

2018-04-01

To understand the interaction mechanism for the oxygen adsorption on AlGaN surface, herein, we built the possible models of oxygen adsorption on Al0.25Ga0.75N (0001) surface. For different oxygen coverage, three kinds of adsorption site are considered. Then the favorable adsorption sites are characterized by first principles calculation for (2 × 2) supercell of Al0.25Ga0.75N (0001) surface. On basis of the optimal adsorption structures, our calculated results show that all the adsorption processes are exothermic, indicating that the (0001) surface orientation is active towards the adsorption of oxygen. The doping of Al is advantage to the adsorption of O atom. Additionally, the adsorption energy decreases with reducing the oxygen coverage, and the relationship between them is approximately linear. Owing to the oxygen adsorption, the surface states in the fundamental band gap are significant reduced with respect to the free Al0.25Ga0.75N (0001) surface. Moreover, the optical properties on different oxygen coverage are also discussed.

Evolution of short range order in Ar: Liquid to glass and solid transitions-A computational study

NASA Astrophysics Data System (ADS)

Shor, Stanislav; Yahel, Eyal; Makov, Guy

2018-04-01

The evolution of the short range order (SRO) as a function of temperature in a Lennard-Jones model liquid with Ar parameters was determined and juxtaposed with thermodynamic and kinetic properties obtained as the liquid was cooled (heated) and transformed between crystalline solid or glassy states and an undercooled liquid. The Lennard-Jones system was studied by non-equilibrium molecular dynamics simulations of large supercells (approximately 20000 atoms) rapidly cooled or heated at selected quenching rates and at constant pressure. The liquid to solid transition was identified by discontinuities in the atomic volume and molar enthalpy; the glass transition temperature range was identified from the temperature dependence of the self-diffusion. The SRO was studied within the quasi-crystalline model (QCM) framework and compared with the Steinhardt bond order parameters. Within the QCM it was found that the SRO evolves from a bcc-like order in the liquid through a bct-like short range order (c/a=1.2) in the supercooled liquid which persists into the glass and finally to a fcc-like ordering in the crystalline solid. The variation of the SRO that results from the QCM compares well with that obtained with Steinhardt's bond order parameters. The hypothesis of icosahedral order in liquids and glasses is not supported by our results.

Hydrogen interaction with ferrite/cementite interface: ab initio calculations and thermodynamics

NASA Astrophysics Data System (ADS)

Mirzoev, A. A.; Verkhovykh, A. V.; Okishev, K. Yu.; Mirzaev, D. A.

2018-02-01

The paper presents the results of ab initio modelling of the interaction of hydrogen atoms with ferrite/cementite interfaces in steels and thermodynamic assessment of the ability of interfaces to trap hydrogen atoms. Modelling was performed using the density functional theory with generalised gradient approximation (GGA'96), as implemented in WIEN2k package. An Isaichev-type orientation relationship between the two phases was accepted, with a habit plane (101)c ∥ (112)α. The supercell contained 64 atoms (56 Fe and 8 C). The calculated formation energies of ferrite/cementite interface were 0.594 J/m2. The calculated trapping energy at cementite interstitial was 0.18 eV, and at the ferrite/cementite interface - 0.30 eV. Considering calculated zero-point energy, the trapping energies at cementite interstitial and ferrite/cementite interface become 0.26 eV and 0.39 eV, respectively. The values are close to other researchers' data. These results were used to construct a thermodynamic description of ferrite/cementite interface-hydrogen interaction. Absorption calculations using the obtained trapping energy values showed that even thin lamellar ferrite/cementite mixture with an interlamellar spacing smaller than 0.1 μm has noticeable hydrogen trapping ability at a temperature below 400 K.

Total Scattering Analysis of Disordered Nanosheet Materials

NASA Astrophysics Data System (ADS)

Metz, Peter C.

Two dimensional materials are of increasing interest as building blocks for functional coatings, catalysts, and electrochemical devices. While increasingly sophisticated processing routes have been designed to obtain high-quality exfoliated nanosheets and controlled, self-assembled mesostructures, structural characterization of these materials remains challenging. This work presents a novel method of analyzing pair distribution function (PDF) data for disordered nanosheet ensembles, where supercell stacking models are used to infer atom correlations over as much as 50 A. Hierarchical models are used to reduce the parameter space of the refined model and help eliminate strongly correlated parameters. Three data sets for restacked nanosheet assemblies with stacking disorder are analyzed using these methods: simulated data for graphene-like layers, experimental data for 1 nm thick perovskite layers, and experimental data for highly defective delta-MnO2 layers. In each case, the sensitivity of the PDF to the real-space distribution of layer positions is demonstrated by exploring the fit residual as a function of stacking vectors. The refined models demonstrate that nanosheets tend towards local interlayer ordering, which is hypothesized to be driven by the electrostatic potential of the layer surfaces. Correctly accounting for interlayer atom correlations permits more accurate refinement of local structural details including local structure perturbations and defect site occupancies. In the delta-MnO2 nanosheet material, the new modeling approach identified 14% Mn vacancies while application of 3D periodic crystalline models to the < 7 A PDF region suggests a 25% vacancy concentration. In contrast, the perovskite nanosheet material is demonstrated to exhibit almost negligible structural relaxation in contrast with the bulk crystalline material from which it is derived.

Simulation of a severe convective storm using a numerical model with explicitly incorporated aerosols

NASA Astrophysics Data System (ADS)

Lompar, Miloš; Ćurić, Mladjen; Romanic, Djordje

2017-09-01

Despite an important role the aerosols play in all stages of cloud lifecycle, their representation in numerical weather prediction models is often rather crude. This paper investigates the effects the explicit versus implicit inclusion of aerosols in a microphysics parameterization scheme in Weather Research and Forecasting (WRF) - Advanced Research WRF (WRF-ARW) model has on cloud dynamics and microphysics. The testbed selected for this study is a severe mesoscale convective system with supercells that struck west and central parts of Serbia in the afternoon of July 21, 2014. Numerical products of two model runs, i.e. one with aerosols explicitly (WRF-AE) included and another with aerosols implicitly (WRF-AI) assumed, are compared against precipitation measurements from surface network of rain gauges, as well as against radar and satellite observations. The WRF-AE model accurately captured the transportation of dust from the north Africa over the Mediterranean and to the Balkan region. On smaller scales, both models displaced the locations of clouds situated above west and central Serbia towards southeast and under-predicted the maximum values of composite radar reflectivity. Similar to satellite images, WRF-AE shows the mesoscale convective system as a merged cluster of cumulonimbus clouds. Both models over-predicted the precipitation amounts; WRF-AE over-predictions are particularly pronounced in the zones of light rain, while WRF-AI gave larger outliers. Unlike WRF-AI, the WRF-AE approach enables the modelling of time evolution and influx of aerosols into the cloud which could be of practical importance in weather forecasting and weather modification. Several likely causes for discrepancies between models and observations are discussed and prospects for further research in this field are outlined.

Comment on "Eliminating the major tornado threat in Tornado Alley"

NASA Astrophysics Data System (ADS)

Dahl, Johannes M. L.; Markowski, Paul M.

2014-11-01

The authors draw from half a century of meteorological research to expose flaws in a recent proposal to build 300-m-tall tornado-prevention walls across the U.S. Great Plains. The idea behind the walls is that they would prevent cold and warm air masses from clashing and would therefore suppress tornadoes. The problem with this proposal, however, is that atmospheric fronts ("airmass clashes") are neither a necessary nor a sufficient condition for tornadoes and that the proposed walls would not prevent the formation of fronts in the first place. Additional misconceptions about supercells thunderstorms and tornado formation also are identified.

Experimental study on slow flexural waves around the defect modes in a phononic crystal beam using fiber Bragg gratings

NASA Astrophysics Data System (ADS)

Chuang, Kuo-Chih; Zhang, Zhi-Qiang; Wang, Hua-Xin

2016-12-01

This work experimentally studies influences of the point defect modes on the group velocity of flexural waves in a phononic crystal Timoshenko beam. Using the transfer matrix method with a supercell technique, the band structures and the group velocities around the defect modes are theoretically obtained. Particularly, to demonstrate the existence of the localized defect modes inside the band gaps, a high-sensitivity fiber Bragg grating sensing system is set up and the displacement transmittance is measured. Slow propagation of flexural waves via defect coupling in the phononic crystal beam is then experimentally demonstrated with Hanning windowed tone burst excitations.

Theory of spin-conserving excitation of the N-V(-) center in diamond.

PubMed

Gali, Adam; Janzén, Erik; Deák, Péter; Kresse, Georg; Kaxiras, Efthimios

2009-10-30

The negatively charged nitrogen-vacancy defect in diamond is an important atomic-scale structure that can be used as a qubit in quantum computing and as a marker in biomedical applications. Its usefulness relies on the ability to optically excite electrons between well-defined gap states, which requires a clear and detailed understanding of the relevant states and excitation processes. Here we show that by using hybrid density-functional-theory calculations in a large supercell we can reproduce the zero-phonon line and the Stokes and anti-Stokes shifts, yielding a complete picture of the spin-conserving excitation of this defect.

The narrow pass band filter of tunable 1D phononic crystals with a dielectric elastomer layer

NASA Astrophysics Data System (ADS)

Wu, Liang-Yu; Wu, Mei-Ling; Chen, Lien-Wen

2009-01-01

In this paper, we study the defect bands of a 1D phononic crystal consisting of aluminum (Al) and polymethyl methacrylate (PMMA) layers with a dielectric elastomer (DE) defect layer. The plane wave expansion (PWE) method and supercell calculation are used to calculate the band structure and the defect bands. The transmission spectra are obtained using the finite element method (FEM). Since the thickness of the dielectric elastomer defect layer is controlled by applying an electric voltage, the frequencies of the defect bands can be tuned. A narrow pass band filter can be developed and designed by using the dielectric elastomer.

Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo

DOE PAGES

Krogel, Jaron T.; Reboredo, Fernando A.

2018-01-25

Quantum Monte Carlo calculations of defect properties of transition metal oxides have become feasible in recent years due to increases in computing power. As the system size has grown, availability of on-node memory has become a limiting factor. Saving memory while minimizing computational cost is now a priority. The main growth in memory demand stems from the B-spline representation of the single particle orbitals, especially for heavier elements such as transition metals where semi-core states are present. Despite the associated memory costs, splines are computationally efficient. In this paper, we explore alternatives to reduce the memory usage of splined orbitalsmore » without significantly affecting numerical fidelity or computational efficiency. We make use of the kinetic energy operator to both classify and smooth the occupied set of orbitals prior to splining. By using a partitioning scheme based on the per-orbital kinetic energy distributions, we show that memory savings of about 50% is possible for select transition metal oxide systems. Finally, for production supercells of practical interest, our scheme incurs a performance penalty of less than 5%.« less

Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krogel, Jaron T.; Reboredo, Fernando A.

Quantum Monte Carlo calculations of defect properties of transition metal oxides have become feasible in recent years due to increases in computing power. As the system size has grown, availability of on-node memory has become a limiting factor. Saving memory while minimizing computational cost is now a priority. The main growth in memory demand stems from the B-spline representation of the single particle orbitals, especially for heavier elements such as transition metals where semi-core states are present. Despite the associated memory costs, splines are computationally efficient. In this paper, we explore alternatives to reduce the memory usage of splined orbitalsmore » without significantly affecting numerical fidelity or computational efficiency. We make use of the kinetic energy operator to both classify and smooth the occupied set of orbitals prior to splining. By using a partitioning scheme based on the per-orbital kinetic energy distributions, we show that memory savings of about 50% is possible for select transition metal oxide systems. Finally, for production supercells of practical interest, our scheme incurs a performance penalty of less than 5%.« less

Efficient Computation of Anharmonic Force Constants via q-space, with Application to Graphene

NASA Astrophysics Data System (ADS)

Kornbluth, Mordechai; Marianetti, Chris

We present a new approach for extracting anharmonic force constants from a sparse sampling of the anharmonic dynamical tensor. We calculate the derivative of the energy with respect to q-space displacements (phonons) and strain, which guarantees the absence of supercell image errors. Central finite differences provide a well-converged quadratic error tail for each derivative, separating the contribution of each anharmonic order. These derivatives populate the anharmonic dynamical tensor in a sparse mesh that bounds the Brillouin Zone, which ensures comprehensive sampling of q-space while exploiting small-cell calculations for efficient, high-throughput computation. This produces a well-converged and precisely-defined dataset, suitable for big-data approaches. We transform this sparsely-sampled anharmonic dynamical tensor to real-space anharmonic force constants that obey full space-group symmetries by construction. Machine-learning techniques identify the range of real-space interactions. We show the entire process executed for graphene, up to and including the fifth-order anharmonic force constants. This method successfully calculates strain-based phonon renormalization in graphene, even under large strains, which solves a major shortcoming of previous potentials.

Two-Dimensional Layered Oxide Structures Tailored by Self-Assembled Layer Stacking via Interfacial Strain.

PubMed

Zhang, Wenrui; Li, Mingtao; Chen, Aiping; Li, Leigang; Zhu, Yuanyuan; Xia, Zhenhai; Lu, Ping; Boullay, Philippe; Wu, Lijun; Zhu, Yimei; MacManus-Driscoll, Judith L; Jia, Quanxi; Zhou, Honghui; Narayan, Jagdish; Zhang, Xinghang; Wang, Haiyan

2016-07-06

Study of layered complex oxides emerge as one of leading topics in fundamental materials science because of the strong interplay among intrinsic charge, spin, orbital, and lattice. As a fundamental basis of heteroepitaxial thin film growth, interfacial strain can be used to design materials that exhibit new phenomena beyond their conventional forms. Here, we report a strain-driven self-assembly of bismuth-based supercell (SC) with a two-dimensional (2D) layered structure. With combined experimental analysis and first-principles calculations, we investigated the full SC structure and elucidated the fundamental growth mechanism achieved by the strain-enabled self-assembled atomic layer stacking. The unique SC structure exhibits room-temperature ferroelectricity, enhanced magnetic responses, and a distinct optical bandgap from the conventional double perovskite structure. This study reveals the important role of interfacial strain modulation and atomic rearrangement in self-assembling a layered singe-phase multiferroic thin film, which opens up a promising avenue in the search for and design of novel 2D layered complex oxides with enormous promise.

Determination of Magneto-crystalline Anisotropy Energy (MAE) Of ordered L10 CoPt and FePt nanoparticles

NASA Astrophysics Data System (ADS)

Alsaad, A.; Ahmad, A. A.; Shukri, A. A.; Bani-Younes, O. A.

2018-02-01

The structural and magnetic properties of both L10 ordered FePt and CoPt nanoparticles make them potential candidates for optical-electronic and magneto-optical devices. First, we carried out an ab initio total energy minimization study to find the geometrical optimization of both L10 phases of FePt and CoPt nanoparticles. Then, we investigated the magnetocrystalline anisotropy energy (MAE) of both systems along special line joining the points of high symmetry (A,B and C points) using super-cell slap approach with alternating layers Fe/Co and Pt along the (001) direction. We found that the point (A) has the highest MAE value for both systems, where the value of MAE in FePt is 8.89 × 107 erg/cm3 and in CoPt is 6.40 × 107 erg/cm3. Our spin density based calculations indicate that large spin-orbit interaction and the hybridization between Pt 5d states and Fe/Co 3d states are the dominant factors in determining the MAE in both systems.

Shear-strain gradient induced polarization reversal in ferroelectric BaTiO3 thin films: A first-principles total-energy study

NASA Astrophysics Data System (ADS)

Li, Guannan; Huang, Xiaokun; Hu, Jingsan; Zhang, Weiyi

2017-04-01

Based on the first-principles total-energy calculation, we have studied the shear-strain gradient effect on the polarization reversal of ferroelectric BaTiO3 thin films. By calculating the energies of double-domain supercells for different electric polarization, shear-strain gradients, and domain-wall displacement, we extracted, in addition to the domain-wall energy, the polarization energy, elastic energy, and flexoelectric coefficient of a single domain. The constructed Landau-Devonshire phenomenological theory yields a critical shear-strain gradient of 9.091 ×107/m (or a curvature radius (R ) of 110 Å) for reversing the 180∘ domain at room temperature, which is on the same order of the experimentally estimated value of 3.333 ×107/m (R =300 Å ). In contrast to the commonly used linear response theory, the flexoelectric coefficient derived from fitting the total energy to a Landau-Devonshire energy functional does not depend on the specific pseudopotential. Thus, our method offers an alternative numerical approach to study the flexoelectric effect.

Fist Principles Approach to the Magneto Caloric Effect: Application to Ni2MnGa

NASA Astrophysics Data System (ADS)

Odbadrakh, Khorgolkhuu; Nicholson, Don; Rusanu, Aurelian; Eisenbach, Markus; Brown, Gregory; Evans, Boyd, III

2011-03-01

The magneto-caloric effect (MCE) has potential application in heating and cooling technologies. In this work, we present calculated magnetic structure of a candidate MCE material, Ni 2 MnGa. The magnetic configurations of a 144 atom supercell is first explored using first-principle, the results are then used to fit exchange parameters of a Heisenberg Hamiltonian. The Wang-Landau method is used to calculate the magnetic density of states of the Heisenberg Hamiltonian. Based on this classical estimate, the magnetic density of states is calculated using the Wang Landau method with energies obtained from the first principles method. The Currie temperature and other thermodynamic properties are calculated using the density of states. The relationships between the density of magnetic states and the field induced adiabatic temperature change and isothermal entropy change are discussed. This work was sponsored by the Laboratory Directed Research and Development Program (ORNL), by the Mathematical, Information, and Computational Sciences Division; Office of Advanced Scientific Computing Research (US DOE), and by the Materials Sciences and Engineering Division; Office of Basic Energy Sciences (US DOE).

Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Krogel, Jaron T.; Reboredo, Fernando A.

2018-01-01

Quantum Monte Carlo calculations of defect properties of transition metal oxides have become feasible in recent years due to increases in computing power. As the system size has grown, availability of on-node memory has become a limiting factor. Saving memory while minimizing computational cost is now a priority. The main growth in memory demand stems from the B-spline representation of the single particle orbitals, especially for heavier elements such as transition metals where semi-core states are present. Despite the associated memory costs, splines are computationally efficient. In this work, we explore alternatives to reduce the memory usage of splined orbitals without significantly affecting numerical fidelity or computational efficiency. We make use of the kinetic energy operator to both classify and smooth the occupied set of orbitals prior to splining. By using a partitioning scheme based on the per-orbital kinetic energy distributions, we show that memory savings of about 50% is possible for select transition metal oxide systems. For production supercells of practical interest, our scheme incurs a performance penalty of less than 5%.

Lightning NOx Production and Transport in the 29 May 2012 DC3 case: A Modeling Study Using Radar Data Assimilation and a Branched Lightning Simulation.

NASA Astrophysics Data System (ADS)

Allen, B. J.; Mansell, E. R.; Betten, D.

2014-12-01

Open questions exist regarding chemical transport by convection and the sensitivity of Lightning Nitrogen Oxide (LNOx) production to flash type (IC vs. CG), channel height, and channel length. To help answer these and other questions, the Deep Convective Clouds and Chemistry (DC3) field project was conducted during the spring of 2012. On 29 May 2012, observations of an Oklahoma supercell were collected by two mobile SMART-R radars, the mobile NOXP radar, multiple NEXRAD radars, the Oklahoma Lightning Mapping Array (LMA), and the NSF/NCAR HIAPER and NASA DC-8 aircraft. In this study, data from the mobile and NEXRAD radars are assimilated into the NSSL COMMAS model using the Ensemble Kalman Filter, beginning shortly after initiation of convection and ending when the aircraft made their final measurements of the storm's outflow. The model analyses produce a realistic representation of the kinematic character of the storm throughout this time period. COMMAS includes the NSSL multimoment microphysics, explicit cloud electrification, and a branched lightning discharge scheme, which is used to produce LNOx within the model via a method dependent upon air pressure and lightning channel length. Model results will be presented and compared to radar, lightning, and aircraft observations. Of particular importance, the vertical distribution of lightning, channel length of lightning, and LNOx production and transport in the model will be analyzed and compared to LMA observations and anvil-level outflow observations from the aircraft. In addition, to examine entrainment and detrainment of air by the storm and to provide a check on LNOx production and transport, trajectory analyses will be presented and the transport of inert trace gases such as carbon monoxide in the model will be analyzed and compared to aircraft measurements.

Zigzag spin structure in layered honeycomb L i3N i2Sb O6 : A combined diffraction and antiferromagnetic resonance study

NASA Astrophysics Data System (ADS)

Kurbakov, A. I.; Korshunov, A. N.; Podchezertsev, S. Yu.; Malyshev, A. L.; Evstigneeva, M. A.; Damay, F.; Park, J.; Koo, C.; Klingeler, R.; Zvereva, E. A.; Nalbandyan, V. B.

2017-07-01

The magnetic structure of L i3N i2Sb O6 has been determined by low-temperature neutron diffraction, and the crystal structure has been refined by a combination of synchrotron and neutron powder diffraction. The monoclinic (C 2 /m ) symmetry, assigned previously to this pseudohexagonal layered structure, has been unambiguously proven by peak splitting in the synchrotron diffraction pattern. The structure is based on essentially hexagonal honeycomb-ordered N i2Sb O6 layers alternating with L i3 layers, all cations and anions being in an octahedral environment. The compound orders antiferromagnetically below TN=15 K , with the magnetic supercell being a 2 a ×2 b multiple of the crystal cell. The magnetic structure within the honeycomb layer consists of zigzag ferromagnetic spin chains coupled antiferromagnetically. The ordered magnetic moment amounts to 1.62 (2 ) μB/Ni , which is slightly lower than the full theoretical value. Upon cooling below TN, the spins tilt from the c axis, with a maximum tilting angle of 15 .6∘ at T =1.5 K . Our data imply non-negligible ferromagnetic interactions between the honeycomb layers. The observed antiferromagnetic resonance modes are in agreement with the two-sublattice model derived from the neutron data. Orthorhombic anisotropy shows up in zero-field splitting of Δ =198 ±4 and 218 ±4 GHz . Above TN, the electron spin resonance data imply short-range antiferromagnetic order up to about 80 K.

The Midlatitude Continental Convective Clouds Experiment (MC3E)

DOE PAGES

Jensen, M. P.; Petersen, W. A.; Bansemer, A.; ...

2015-12-18

The Midlatitude Continental Convective Clouds Experiment (MC3E), a field program jointly led by the U.S. Department of Energy’s Atmospheric Radiation Measurement program and the NASA Global Precipitation Measurement (GPM) Mission, was conducted in south-central Oklahoma during April – May 2011. MC3E science objectives were motivated by the need to improve understanding of midlatitude continental convective cloud system lifecycles, microphysics, and GPM precipitation retrieval algorithms. To achieve these objectives a multi-scale surface- and aircraft-based in situ and remote sensing observing strategy was employed. A variety of cloud and precipitation events were sampled during the MC3E, of which results from three deepmore » convective events are highlighted. Vertical structure, air motions, precipitation drop-size distributions and ice properties were retrieved from multi-wavelength radar, profiler, and aircraft observations for an MCS on 11 May. Aircraft observations for another MCS observed on 20 May were used to test agreement between observed radar reflectivities and those calculated with forward-modeled reflectivity and microwave brightness temperatures using in situ particle size distributions and ice water content. Multi-platform observations of a supercell that occurred on 23 May allowed for an integrated analysis of kinematic and microphysical interactions. A core updraft of 25 ms -1 supported growth of hail and large rain drops. As a result, data collected during the MC3E campaign is being used in a number of current and ongoing research projects and is available through the DOE ARM and NASA data archives.« less

Effect on Electron Structure and Magneto-Optic Property of Heavy W-Doped Anatase TiO2.

PubMed

Hou, Qingyu; Zhao, Chunwang; Guo, Shaoqiang; Mao, Fei; Zhang, Yue

2015-01-01

The spin or nonspin state of electrons in W-doped anatase TiO2 is very difficult to judge experimentally because of characterization method limitations. Hence, the effect on the microscopic mechanism underlying the visible-light effect of W-doped anatase TiO2 through the consideration of electronic spin or no-spin states is still unknown. To solve this problem, we establish supercell models of W-doped anatase TiO2 at different concentrations, followed by geometry optimization and energy calculation based on the first-principle planewave norm conserving pseudo-potential method of the density functional theory. Calculation results showed that under the condition of nonspin the doping concentration of W becomes heavier, the formation energy becomes greater, and doping becomes more difficult. Meanwhile, the total energy increases, the covalent weakens and ionic bonds strengthens, the stability of the W-doped anatase TiO2 decreases, the band gap increases, and the blue-shift becomes more significant with the increase of W doping concentration. However, under the condition of spin, after the band gap correction by the GGA+U method, it is found that the semimetal diluted magnetic semiconductors can be formed by heavy W-doped anatase TiO2. Especially, a conduction electron polarizability of as high as near 100% has been found for the first time in high concentration W-doped anatase TiO2. It will be able to be a promising new type of dilute magnetic semiconductor. And the heavy W-doped anatase TiO2 make the band gap becomes narrower and absorption spectrum red-shift.

The Midlatitude Continental Convective Clouds Experiment (MC3E)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jensen, M. P.; Petersen, W. A.; Bansemer, A.

The Midlatitude Continental Convective Clouds Experiment (MC3E), a field program jointly led by the U.S. Department of Energy’s Atmospheric Radiation Measurement program and the NASA Global Precipitation Measurement (GPM) Mission, was conducted in south-central Oklahoma during April – May 2011. MC3E science objectives were motivated by the need to improve understanding of midlatitude continental convective cloud system lifecycles, microphysics, and GPM precipitation retrieval algorithms. To achieve these objectives a multi-scale surface- and aircraft-based in situ and remote sensing observing strategy was employed. A variety of cloud and precipitation events were sampled during the MC3E, of which results from three deepmore » convective events are highlighted. Vertical structure, air motions, precipitation drop-size distributions and ice properties were retrieved from multi-wavelength radar, profiler, and aircraft observations for an MCS on 11 May. Aircraft observations for another MCS observed on 20 May were used to test agreement between observed radar reflectivities and those calculated with forward-modeled reflectivity and microwave brightness temperatures using in situ particle size distributions and ice water content. Multi-platform observations of a supercell that occurred on 23 May allowed for an integrated analysis of kinematic and microphysical interactions. A core updraft of 25 ms -1 supported growth of hail and large rain drops. As a result, data collected during the MC3E campaign is being used in a number of current and ongoing research projects and is available through the DOE ARM and NASA data archives.« less

Application of new methods based on ECMWF ensemble model for predicting severe convective weather situations

NASA Astrophysics Data System (ADS)

Lazar, Dora; Ihasz, Istvan

2013-04-01

The short and medium range operational forecasts, warning and alarm of the severe weather are one of the most important activities of the Hungarian Meteorological Service. Our study provides comprehensive summary of newly developed methods based on ECMWF ensemble forecasts to assist successful prediction of the convective weather situations. . In the first part of the study a brief overview is given about the components of atmospheric convection, which are the atmospheric lifting force, convergence and vertical wind shear. The atmospheric instability is often used to characterize the so-called instability index; one of the most popular and often used indexes is the convective available potential energy. Heavy convective events, like intensive storms, supercells and tornadoes are needed the vertical instability, adequate moisture and vertical wind shear. As a first step statistical studies of these three parameters are based on nine years time series of 51-member ensemble forecasting model based on convective summer time period, various statistical analyses were performed. Relationship of the rate of the convective and total precipitation and above three parameters was studied by different statistical methods. Four new visualization methods were applied for supporting successful forecasts of severe weathers. Two of the four visualization methods the ensemble meteogram and the ensemble vertical profiles had been available at the beginning of our work. Both methods show probability of the meteorological parameters for the selected location. Additionally two new methods have been developed. First method provides probability map of the event exceeding predefined values, so the incident of the spatial uncertainty is well-defined. The convective weather events are characterized by the incident of space often rhapsodic occurs rather have expected the event area can be selected so that the ensemble forecasts give very good support. Another new visualization tool shows time evolution of predefined multiple thresholds in graphical form for any selected location. With applying this tool degree of the dangerous weather conditions can be well estimated. Besides intensive convective periods are clearly marked during the forecasting period. Developments were done by MAGICS++ software under UNIX operating system. The third part of the study usefulness of these tools is demonstrated in three interesting cases studies of last summer.

Nonlocal electron-phonon coupling in the pentacene crystal: Beyond the Γ-point approximation

NASA Astrophysics Data System (ADS)

Yi, Yuanping; Coropceanu, Veaceslav; Brédas, Jean-Luc

2012-10-01

There is currently increasing interest in understanding the impact of the nonlocal (Peierls-type) electron-phonon mechanism on charge transport in organic molecular semiconductors. Most estimates of the non-local coupling constants reported in the literature are based on the Γ-point phonon modes. Here, the influence of phonon modes spanning the entire Brillouin zone (phonon dispersion) on the nonlocal electron-phonon couplings is investigated for the pentacene crystal. The phonon modes are obtained by using a supercell approach. The results underline that the overall nonlocal couplings are substantially underestimated by calculations taking sole account of the phonons at the Γ point of the unit cell. The variance of the transfer integrals based on Γ-point normal-mode calculations at room temperature is underestimated in some cases by 40% for herringbone-type dimers and by over 80% for cofacial dimers. Our calculations show that the overall coupling is somewhat larger for holes than for electrons. The results also suggest that the interactions of charge carriers (both electrons and holes) with acoustic and optical phonons are comparable. Therefore, an adequate description of the charge-transport properties in pentacene and similar systems requires that these two electron-phonon coupling mechanisms be treated on the same footing.

Modeling of Amorphous Calcium Carbonate

NASA Astrophysics Data System (ADS)

Sinha, Sourabh; Rez, Peter

2011-10-01

Many species (e.g. sea urchin) form amorphous calcium carbonate (ACC) precursor phases that subsequently transform into crystalline CaCO3. It is certainly possible that ACC might have up to 10 wt% Mg and ˜3 wt% of water. The structure of ACC and mechanisms by which it transforms to crystalline phase are still unknown. Our goal here is to determine an atomic structure model that is consistent with diffraction and IR measurements of ACC. For this purpose a calcite supercell with 24 formula units (120 atoms) was constructed. Various configurations with 6 Mg atoms substituting for Ca (6 wt%) and 3-5 H2O molecules (2.25- 3.75 wt%) inserted in the spaces between Ca atoms, were relaxed using VASP. Most noticeable effects were the tilts of CO3 groups and distortion of Ca sub-lattice, especially in the case of water. The distributions of nearest Ca-Ca distance and CO3 tilts were extracted from those configurations. We also performed the same analysis starting with aragonite. Sampling from above distributions we built models for amorphous calcite/aragonite of size ˜1700 nm^3. We found that the induced distortions were not enough to generate a diffraction pattern typical of an amorphous material. Next we studied diffraction pattern of several nano-crystallites as recent studies suggest that amorphous calcite might be composed of nano- crystallites. We could then generate a diffraction pattern that appeared similar to that from ACC, for a nano-crystallite of size ˜2 nm^3.

The Effects of Lightning NO(x) Production during the July 21 EULINOX Storm studied with a 3-D Cloud-scale Chemical Transport Model

NASA Technical Reports Server (NTRS)

Ott, Lesley E.; Pickering, Kenneth E.; Stenchikov, Georgiy L.; Huntrieser, Heidi; Schumann, Ulrich

2006-01-01

The July 21,1998 thunderstonn observed during the European Lightning Nitrogen Oxides Project (EULINOX) project was simulated using the three-dimensional Goddard Cumulus Ensemble (GCE) model. The simulation successfully reproduced a number of observed storm features including the splitting of the original cell into a southern cell which developed supercell characteristics, and a northern cell which became multicellular. Output from the GCE simulation was used to drive an offline cloud-scale chemical transport model which calculates tracer transport and includes a parameterization of lightning NO(x) production which uses observed flash rates as input. Estimates of lightning NO(x) production were deduced by assuming various values of production per intracloud and production per cloud-to-ground flash and comparing the results with in-cloud aircraft observations. The assumption that both types of flashes produce 360 moles of NO per flash on average compared most favorably with column mass and probability distribution functions calculated from observations. This assumed production per flash corresponds to a global annual lightning NOx source of 7 Tg N per yr. Chemical reactions were included in the model to evaluate the impact of lightning NO(x), on ozone. During the storm, the inclusion of lightning NOx in the model results in a small loss of ozone (on average less than 4 ppbv) at all model levels. Simulations of the chemical environment in the 24 hours following the storm show on average a small increase in the net production of ozone at most levels resulting from lightning NO(x), maximizing at approximately 5 ppbv per day at 5.5 km. Between 8 and 10.5 km, lightning NO(x) causes decreased net ozone production.

Effects of lightning NOx production during the 21 July European Lightning Nitrogen Oxides Project storm studied with a three-dimensional cloud-scale chemical transport model

NASA Astrophysics Data System (ADS)

Ott, Lesley E.; Pickering, Kenneth E.; Stenchikov, Georgiy L.; Huntrieser, Heidi; Schumann, Ulrich

2007-03-01

The 21 July 1998 thunderstorm observed during the European Lightning Nitrogen Oxides Project (EULINOX) project was simulated using the three-dimensional Goddard Cumulus Ensemble (GCE) model. The simulation successfully reproduced a number of observed storm features including the splitting of the original cell into a southern cell which developed supercell characteristics and a northern cell which became multicellular. Output from the GCE simulation was used to drive an offline cloud-scale chemical transport model which calculates tracer transport and includes a parameterization of lightning NOx production which uses observed flash rates as input. Estimates of lightning NOx production were deduced by assuming various values of production per intracloud and production per cloud-to-ground flash and comparing the results with in-cloud aircraft observations. The assumption that both types of flashes produce 360 moles of NO per flash on average compared most favorably with column mass and probability distribution functions calculated from observations. This assumed production per flash corresponds to a global annual lightning NOx source of 7 Tg N yr-1. Chemical reactions were included in the model to evaluate the impact of lightning NOx on ozone. During the storm, the inclusion of lightning NOx in the model results in a small loss of ozone (on average less than 4 ppbv) at all model levels. Simulations of the chemical environment in the 24 hours following the storm show on average a small increase in the net production of ozone at most levels resulting from lightning NOx, maximizing at approximately 5 ppbv day-1 at 5.5 km. Between 8 and 10.5 km, lightning NOx causes decreased net ozone production.

A microphysical pathway analysis to investigate aerosol effects on convective clouds

NASA Astrophysics Data System (ADS)

Heikenfeld, Max; White, Bethan; Labbouz, Laurent; Stier, Philip

2017-04-01

The impact of aerosols on ice- and mixed-phase processes in convective clouds remains highly uncertain, which has strong implications for estimates of the role of aerosol-cloud interactions in the climate system. The wide range of interacting microphysical processes are still poorly understood and generally not resolved in global climate models. To understand and visualise these processes and to conduct a detailed pathway analysis, we have added diagnostic output of all individual process rates for number and mass mixing ratios to two commonly-used cloud microphysics schemes (Thompson and Morrison) in WRF. This allows us to investigate the response of individual processes to changes in aerosol conditions and the propagation of perturbations throughout the development of convective clouds. Aerosol effects on cloud microphysics could strongly depend on the representation of these interactions in the model. We use different model complexities with regard to aerosol-cloud interactions ranging from simulations with different levels of fixed cloud droplet number concentration (CDNC) as a proxy for aerosol, to prognostic CDNC with fixed modal aerosol distributions. Furthermore, we have implemented the HAM aerosol model in WRF-chem to also perform simulations with a fully interactive aerosol scheme. We employ a hierarchy of simulation types to understand the evolution of cloud microphysical perturbations in atmospheric convection. Idealised supercell simulations are chosen to present and test the analysis methods for a strongly confined and well-studied case. We then extend the analysis to large case study simulations of tropical convection over the Amazon rainforest. For both cases we apply our analyses to individually tracked convective cells. Our results show the impact of model uncertainties on the understanding of aerosol-convection interactions and have implications for improving process representation in models.

Deep convection over Northern Italy: synoptic and thermodynamic analysis

NASA Astrophysics Data System (ADS)

Costa, S.; Mezzasalma, P.; Levizzani, V.; Alberoni, P. P.; Nanni, S.

Synoptic and thermodynamic characteristics of severe storm outbreaks, including supercells, over northern Italy's Po valley are examined over a 3-year period. Storms are divided into three main categories according to the most relevant associated ground phenomenon: tornado-like, hailfall and heavy rain. For each category, the most common synoptic characteristics are investigated. Sounding data are used to calculate stability indices that help define the storm's environment. Results indicate that the interaction between the synoptic flow and the steep Alpine orography is the key factor responsible for building up the mesoscale circulation that leads to different kinds of severe storms. Some of the stability indices can be regarded as predictors of intense convection.

Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

DOE PAGES

Chen, Ying; Bylaska, Eric J.; Weare, John H.

2017-03-31

Many important geochemical and biogeochemical reactions occur in the mineral/formation water interface of the highly abundant mineral, goethite (α-Fe(OOH). Ab-initio molecular dynamics (AIMD) simulations of the goethite α-FeOOH (100) surface and the structure, water bond formation and dynamics of water molecules in the mineral/aqueous interface are presented. Here, several exchange correlation functionals were employed (PBE96, PBE96+Grimme, and PBE0) in the simulations of a (3 x 2) goethite surface with 65 absorbed water molecules in a 3D-periodic supercell (a=30 Å, FeOOH slab ~12 Å thick, solvation layer ~18 Å thick).

Strain-induced fundamental optical transition in (In,Ga)As/GaP quantum dots

DOE Office of Scientific and Technical Information (OSTI.GOV)

Robert, C., E-mail: cedric.robert@insa-rennes.fr, E-mail: cedric.robert@tyndall.ie; Pedesseau, L.; Cornet, C.

The nature of the ground optical transition in an (In,Ga)As/GaP quantum dot is thoroughly investigated through a million atoms supercell tight-binding simulation. Precise quantum dot morphology is deduced from previously reported scanning-tunneling-microscopy images. The strain field is calculated with the valence force field method and has a strong influence on the confinement potentials, principally, for the conduction band states. Indeed, the wavefunction of the ground electron state is spatially confined in the GaP matrix, close to the dot apex, in a large tensile strain region, having mainly Xz character. Photoluminescence experiments under hydrostatic pressure strongly support the theoretical conclusions.

Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Ying; Bylaska, Eric J.; Weare, John H.

Many important geochemical and biogeochemical reactions occur in the mineral/formation water interface of the highly abundant mineral, goethite (α-Fe(OOH). Ab-initio molecular dynamics (AIMD) simulations of the goethite α-FeOOH (100) surface and the structure, water bond formation and dynamics of water molecules in the mineral/aqueous interface are presented. Here, several exchange correlation functionals were employed (PBE96, PBE96+Grimme, and PBE0) in the simulations of a (3 x 2) goethite surface with 65 absorbed water molecules in a 3D-periodic supercell (a=30 Å, FeOOH slab ~12 Å thick, solvation layer ~18 Å thick).

Cloud-to-ground lightning in a tornadic storm on 8 May 1986

NASA Technical Reports Server (NTRS)

Macgorman, Donald R.; Nielsen, Kurt E.

1991-01-01

The National Severe Storms Laboratory (NSSL) gathered Doppler radar and lightning ground strike data on a supercell storm that produced three tornadoes, including an F3 tornado in Edmond, Oklahoma, approximately 40 km north of NSSL. The Edmond storm formed 30 km ahead of a storm complex and developed its first and most damaging tornado just as the storm complex started to overtake it from the west. Lightning strike locations tended to concentrate just north of the mesocyclone, close to and inside a 50 dBZ reflectivity core. Positive ground flashes began just prior to the storm becoming tornadic, and positive flash rates peaked during the tornadic stage of the storm.

Electronic structure probed with positronium: Theoretical viewpoint

NASA Astrophysics Data System (ADS)

Kuriplach, Jan; Barbiellini, Bernardo

2018-05-01

We inspect carefully how the positronium can be used to study the electronic structure of materials. Recent combined experimental and computational study [A.C.L. Jones et al., Phys. Rev. Lett. 117, 216402 (2016)] has shown that the positronium affinity can be used to benchmark the exchange-correlation approximations in copper. Here we investigate whether an improvement can be achieved by increasing the numerical precision of calculations and by employing the strongly constrained and appropriately normed (SCAN) scheme, and extend the study to other selected systems like aluminum and high entropy alloys. From the methodological viewpoint, the computations of the positronium affinity are further refined and an alternative way of determining the electron chemical potential using charged supercells is examined.

Simultaneous Estimation of Microphysical Parameters and Atmospheric State Variables With Radar Data and Ensemble Square-root Kalman Filter

NASA Astrophysics Data System (ADS)

Tong, M.; Xue, M.

2006-12-01

An important source of model error for convective-scale data assimilation and prediction is microphysical parameterization. This study investigates the possibility of estimating up to five fundamental microphysical parameters, which are closely involved in the definition of drop size distribution of microphysical species in a commonly used single-moment ice microphysics scheme, using radar observations and the ensemble Kalman filter method. The five parameters include the intercept parameters for rain, snow and hail/graupel, and the bulk densities of hail/graupel and snow. Parameter sensitivity and identifiability are first examined. The ensemble square-root Kalman filter (EnSRF) is employed for simultaneous state and parameter estimation. OSS experiments are performed for a model-simulated supercell storm, in which the five microphysical parameters are estimated individually or in different combinations starting from different initial guesses. When error exists in only one of the microphysical parameters, the parameter can be successfully estimated without exception. The estimation of multiple parameters is found to be less robust, with end results of estimation being sensitive to the realization of the initial parameter perturbation. This is believed to be because of the reduced parameter identifiability and the existence of non-unique solutions. The results of state estimation are, however, always improved when simultaneous parameter estimation is performed, even when the estimated parameters values are not accurate.

Clusterization Effects in III-V Nitrides: Nitrogen Vacancies, and Si and Mg Impurities in Aluminum Nitride and Gallium Nitride

NASA Astrophysics Data System (ADS)

Gubanov, V. A.; Pentaleri, E. A.; Boekema, C.; Fong, C. Y.; Klein, B. M.

1997-03-01

We have investigated clusterization of nitrogen vacancies and Si and Mg doping impurities in zinc-blende aluminum nitride (c-AlN) and gallium nitride (c-GaN) by the tight-binding LMTO technique. The calculations used 128-site supercells. Si and Mg atoms replacing ions in both the cation and anion sublattices of the host lattices of the host crystals have been considered. The Mg impurity at cation sites is found to form partially occupied states at the valence-band edge, and may result in p-type conductivity. When Si substitutes for Ga, the impurity band is formed at the conduction-band edge, resulting in n-type conductivity. Si impurities at cation sites, and Mg impurity at anion sites are able to form resonance states in the gap. The influence of impurity clusterization in the host lattice and interstitial sites on electronic properties of c-AlN and c-GaN crystals are modeled. The changes in vacancy- and impurity-state energies, bonding type, localization, density of states at the Fermi level in different host lattices, their dependence on impurity/vacancy concentration are analyzed and compared with the experimental data.

Interplay of Coordination Environment and Magnetic Behavior of Layered Co(II) Hydroxichlorides: A DFT+U Study.

PubMed

Hunt, Diego; Jobbagy, Matías; Scherlis, Damián A

2018-05-07

In this work we present a systematic computational study of the structural and magnetic properties of a layered family of Co(II) hydroxichlorides, obeying to the general formula Co(OH) 2- x Cl x (H 2 O) y . This solid contains both octahedral and tetrahedral cobalt ions, displaying a complex magnetic order arising from the particular coupling between the two kinds of metallic centers. Here, supercells representing concentrations of 12, 20, and 40% of tetrahedral sites were modeled consistently with the compositions reported experimentally. Our simulations show that the two types of cobalt ions tend to couple antiferromagnetically, giving rise to a net magnetic moment slightly out of the plane of the layers. The band gap reaches its minimum value of 1.4 eV for the most diluted fraction of tetrahedral Co(II) sites, going up to 2.2 eV when the content is 40%. Moreover, our results suggest that the presence of interlayer water stabilizes the material and at the same time strongly modifies the electronic environment of tetrahedral Co(II), leading to a further drop of the band gap. To our knowledge, this is the first theoretical investigation of this material.

Defect phase diagram for doping of Ga2O3

NASA Astrophysics Data System (ADS)

Lany, Stephan

2018-04-01

For the case of n-type doping of β-Ga2O3 by group 14 dopants (C, Si, Ge, Sn), a defect phase diagram is constructed from defect equilibria calculated over a range of temperatures (T), O partial pressures (pO2), and dopant concentrations. The underlying defect levels and formation energies are determined from first-principles supercell calculations with GW bandgap corrections. Only Si is found to be a truly shallow donor, C is a deep DX-like (lattice relaxed donor) center, and Ge and Sn have defect levels close to the conduction band minimum. The thermodynamic modeling includes the effect of association of dopant-defect pairs and complexes, which causes the net doping to decline when exceeding a certain optimal dopant concentration. The optimal doping levels are surprisingly low, between about 0.01% and 1% of cation substitution, depending on the (T, pO2) conditions. Considering further the stability constraints due to sublimation of molecular Ga2O, specific predictions of optimized pO2 and Si dopant concentrations are given. The incomplete passivation of dopant-defect complexes in β-Ga2O3 suggests a design rule for metastable doping above the solubility limit.

Doppler Radar and Lightning Network Observations of a Severe Outbreak of Tropical Cyclone Tornadoes

NASA Technical Reports Server (NTRS)

Mccaul, Eugene W., Jr.; Buechler, Dennis E.; Goodman, Steven J.; Cammarata, Michael

2004-01-01

Data from a single Weather Surveillance Radar-1988 Doppler (WSR-88D) and the National Lightning Detection Network are used to examine the characteristics of the convective storms that produced a severe tornado outbreak, including three tornadoes that reached F3 intensity, within Tropical Storm Beryl s remnants on 16 August 1994. Comparison of the radar data with reports of tornadoes suggests that only 13 cells produced the 29 tornadoes that were documented in Georgia and the Carolinas on that date. Six of these cells spawned multiple tornadoes, and the radar data confirm the presence of miniature supercells. One of the cells was identifiable on radar for 11 h. spawning tornadoes over a time period spanning approximately 6.5 h. Several other tornadic cells also exhibited great longevity, with cell lifetimes longer than ever previously documented in a landfalling tropical cyclone (TC) tornado event. This event is easily the most intense TC tornado outbreak yet documented with WSR-88Ds. Time-height analyses of the three strongest tornadic supercells are presented in order to document storm kinematic structure and to show how these storms appear at different ranges from a WSR-88D. In addition, cloud-to-ground (CG) lightning data are examined in Beryl s remnants. Although the tornadic cells were responsible for most of Beryl's CG lightning, their flash rates were only weak to moderate, and in all the tornadic storms the lightning flashes were almost entirely negative in polarity. A few of the single-tornado storms produced no detectable CG lightning at all. There is evidence that CG lightning rates decreased during the tornadoes, compared to 30-min periods before the tornadoes. A number of the storms spawned tornadoes just after producing their final CG lightning flashes. Contrary to the findings for flash rates, both peak currents and positive flash percentages were larger in Beryl's nontornadic storms than in the tornadic ones.

C2x: A tool for visualisation and input preparation for CASTEP and other electronic structure codes

NASA Astrophysics Data System (ADS)

Rutter, M. J.

2018-04-01

The c2x code fills two distinct roles. Its first role is in acting as a converter between the binary format .check files from the widely-used CASTEP [1] electronic structure code and various visualisation programs. Its second role is to manipulate and analyse the input and output files from a variety of electronic structure codes, including CASTEP, ONETEP and VASP, as well as the widely-used 'Gaussian cube' file format. Analysis includes symmetry analysis, and manipulation arbitrary cell transformations. It continues to be under development, with growing functionality, and is written in a form which would make it easy to extend it to working directly with files from other electronic structure codes. Data which c2x is capable of extracting from CASTEP's binary checkpoint files include charge densities, spin densities, wavefunctions, relaxed atomic positions, forces, the Fermi level, the total energy, and symmetry operations. It can recreate .cell input files from checkpoint files. Volumetric data can be output in formats useable by many common visualisation programs, and c2x will itself calculate integrals, expand data into supercells, and interpolate data via combinations of Fourier and trilinear interpolation. It can extract data along arbitrary lines (such as lines between atoms) as 1D output. C2x is able to convert between several common formats for describing molecules and crystals, including the .cell format of CASTEP. It can construct supercells, reduce cells to their primitive form, and add specified k-point meshes. It uses the spglib library [2] to report symmetry information, which it can add to .cell files. C2x is a command-line utility, so is readily included in scripts. It is available under the GPL and can be obtained from http://www.c2x.org.uk. It is believed to be the only open-source code which can read CASTEP's .check files, so it will have utility in other projects.

CIF2Cell: Generating geometries for electronic structure programs

NASA Astrophysics Data System (ADS)

Björkman, Torbjörn

2011-05-01

The CIF2Cell program generates the geometrical setup for a number of electronic structure programs based on the crystallographic information in a Crystallographic Information Framework (CIF) file. The program will retrieve the space group number, Wyckoff positions and crystallographic parameters, make a sensible choice for Bravais lattice vectors (primitive or principal cell) and generate all atomic positions. Supercells can be generated and alloys are handled gracefully. The code currently has output interfaces to the electronic structure programs ABINIT, CASTEP, CPMD, Crystal, Elk, Exciting, EMTO, Fleur, RSPt, Siesta and VASP. Program summaryProgram title: CIF2Cell Catalogue identifier: AEIM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU GPL version 3 No. of lines in distributed program, including test data, etc.: 12 691 No. of bytes in distributed program, including test data, etc.: 74 933 Distribution format: tar.gz Programming language: Python (versions 2.4-2.7) Computer: Any computer that can run Python (versions 2.4-2.7) Operating system: Any operating system that can run Python (versions 2.4-2.7) Classification: 7.3, 7.8, 8 External routines: PyCIFRW [1] Nature of problem: Generate the geometrical setup of a crystallographic cell for a variety of electronic structure programs from data contained in a CIF file. Solution method: The CIF file is parsed using routines contained in the library PyCIFRW [1], and crystallographic as well as bibliographic information is extracted. The program then generates the principal cell from symmetry information, crystal parameters, space group number and Wyckoff sites. Reduction to a primitive cell is then performed, and the resulting cell is output to suitably named files along with documentation of the information source generated from any bibliographic information contained in the CIF file. If the space group symmetries is not present in the CIF file the program will fall back on internal tables, so only the minimal input of space group, crystal parameters and Wyckoff positions are required. Additional key features are handling of alloys and supercell generation. Additional comments: Currently implements support for the following general purpose electronic structure programs: ABINIT [2,3], CASTEP [4], CPMD [5], Crystal [6], Elk [7], exciting [8], EMTO [9], Fleur [10], RSPt [11], Siesta [12] and VASP [13-16]. Running time: The examples provided in the distribution take only seconds to run.

GFDL's unified regional-global weather-climate modeling system with variable resolution capability for severe weather predictions and regional climate simulations

NASA Astrophysics Data System (ADS)

Lin, S. J.

2015-12-01

The NOAA/Geophysical Fluid Dynamics Laboratory has been developing a unified regional-global modeling system with variable resolution capabilities that can be used for severe weather predictions (e.g., tornado outbreak events and cat-5 hurricanes) and ultra-high-resolution (1-km) regional climate simulations within a consistent global modeling framework. The fundation of this flexible regional-global modeling system is the non-hydrostatic extension of the vertically Lagrangian dynamical core (Lin 2004, Monthly Weather Review) known in the community as FV3 (finite-volume on the cubed-sphere). Because of its flexability and computational efficiency, the FV3 is one of the final candidates of NOAA's Next Generation Global Prediction System (NGGPS). We have built into the modeling system a stretched (single) grid capability, a two-way (regional-global) multiple nested grid capability, and the combination of the stretched and two-way nests, so as to make convection-resolving regional climate simulation within a consistent global modeling system feasible using today's High Performance Computing System. One of our main scientific goals is to enable simulations of high impact weather phenomena (such as tornadoes, thunderstorms, category-5 hurricanes) within an IPCC-class climate modeling system previously regarded as impossible. In this presentation I will demonstrate that it is computationally feasible to simulate not only super-cell thunderstorms, but also the subsequent genesis of tornadoes using a global model that was originally designed for century long climate simulations. As a unified weather-climate modeling system, we evaluated the performance of the model with horizontal resolution ranging from 1 km to as low as 200 km. In particular, for downscaling studies, we have developed various tests to ensure that the large-scale circulation within the global varaible resolution system is well simulated while at the same time the small-scale can be accurately captured within the targeted high resolution region.

Ab initio calculations of deep-level carrier nonradiative recombination rates in bulk semiconductors.

PubMed

Shi, Lin; Wang, Lin-Wang

2012-12-14

Nonradiative carrier recombination is of both applied and fundamental interest. Here a novel algorithm is introduced to calculate such a deep level nonradiative recombination rate using the ab initio density functional theory. This algorithm can calculate the electron-phonon coupling constants all at once. An approximation is presented to calculate the phonon modes for one impurity in a large supercell. The neutral Zn impurity site together with a N vacancy is considered as the carrier-capturing deep impurity level in bulk GaN. Its capture coefficient is calculated as 5.57 × 10(-10)cm(3)/s at 300 K. We found that there is no apparent onset of such a nonradiative process as a function of temperature.

Method for determining optimal supercell representation of interfaces

NASA Astrophysics Data System (ADS)

Stradi, Daniele; Jelver, Line; Smidstrup, Søren; Stokbro, Kurt

2017-05-01

The geometry and structure of an interface ultimately determines the behavior of devices at the nanoscale. We present a generic method to determine the possible lattice matches between two arbitrary surfaces and to calculate the strain of the corresponding matched interface. We apply this method to explore two relevant classes of interfaces for which accurate structural measurements of the interface are available: (i) the interface between pentacene crystals and the (1 1 1) surface of gold, and (ii) the interface between the semiconductor indium-arsenide and aluminum. For both systems, we demonstrate that the presented method predicts interface geometries in good agreement with those measured experimentally, which present nontrivial matching characteristics and would be difficult to guess without relying on automated structure-searching methods.

CO2 packing polymorphism under pressure: Mechanism and thermodynamics of the I-III polymorphic transition

NASA Astrophysics Data System (ADS)

Gimondi, Ilaria; Salvalaglio, Matteo

2017-09-01

In this work, we describe the thermodynamics and mechanism of CO2 polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics, and committor analysis. We find that the phase transformation takes place through a concerted rearrangement of CO2 molecules, which unfolds via an anisotropic expansion of the CO2 supercell. Furthermore, at high pressures, we find that defected form I configurations are thermodynamically more stable with respect to form I without structural defects. Our computational approach shows the capability of simultaneously providing an extensive sampling of the configurational space, estimates of the thermodynamic stability, and a suitable description of a complex, collective polymorphic transition mechanism.

CO2 packing polymorphism under pressure: Mechanism and thermodynamics of the I-III polymorphic transition.

PubMed

Gimondi, Ilaria; Salvalaglio, Matteo

2017-09-21

In this work, we describe the thermodynamics and mechanism of CO 2 polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics, and committor analysis. We find that the phase transformation takes place through a concerted rearrangement of CO 2 molecules, which unfolds via an anisotropic expansion of the CO 2 supercell. Furthermore, at high pressures, we find that defected form I configurations are thermodynamically more stable with respect to form I without structural defects. Our computational approach shows the capability of simultaneously providing an extensive sampling of the configurational space, estimates of the thermodynamic stability, and a suitable description of a complex, collective polymorphic transition mechanism.

First-principle calculations of electronic structures and polar properties of (κ,ε)-Ga2O3

NASA Astrophysics Data System (ADS)

Kim, Juyeong; Tahara, Daisuke; Miura, Yoshino; Kim, Bog G.

2018-06-01

Physical properties of κ- and ε-Ga2O3 are investigated using density functional theory. We utilized the supercell method considering the partial occupancies in ε-Ga2O3. The polarization values of these materials were analyzed to overcome the inconsistency between experimental and theoretical studies. The polarization values of κ- and ε-Ga2O3 were ∼26.39 and 24.44 µC/cm2, respectively. The bandgap values of 4.62 and 4.27 eV were estimated with the hybrid functional method, which suggested an underestimation of the PBEsol functional values of 2.32 and 2.06 eV for κ- and ε-Ga2O3, respectively.

Butterflies, Black swans and Dragon kings: How to use the Dynamical Systems Theory to build a "zoology" of mid-latitude circulation atmospheric extremes?

NASA Astrophysics Data System (ADS)

Faranda, D.; Yiou, P.; Alvarez-Castro, M. C. M.

2015-12-01

A combination of dynamical systems and statistical techniques allows for a robust assessment of the dynamical properties of the mid-latitude atmospheric circulation. Extremes at different spatial and time scales are not only associated to exceptionally intense weather structures (e.g. extra-tropical cyclones) but also to rapid changes of circulation regimes (thunderstorms, supercells) or the extreme persistence of weather structure (heat waves, cold spells). We will show how the dynamical systems theory of recurrence combined to the extreme value theory can take into account the spatial and temporal dependence structure of the mid-latitude circulation structures and provide information on the statistics of extreme events.

2D lateral heterostructures of group-III monochalcogenide: Potential photovoltaic applications

NASA Astrophysics Data System (ADS)

Cheng, Kai; Guo, Yu; Han, Nannan; Jiang, Xue; Zhang, Junfeng; Ahuja, Rajeev; Su, Yan; Zhao, Jijun

2018-04-01

Solar photovoltaics provides a practical and sustainable solution to the increasing global energy demand. Using first-principles calculations, we investigate the energetics and electronic properties of two-dimensional lateral heterostructures by group-III monochalcogenides and explore their potential applications in photovoltaics. The band structures and formation energies from supercell calculations demonstrate that these heterostructures retain semiconducting behavior and might be synthesized in laboratory using the chemical vapor deposition technique. According to the computed band offsets, most of the heterojunctions belong to type II band alignment, which can prevent the recombination of electron-hole pairs. Besides, the electronic properties of these lateral heterostructures can be effectively tailored by the number of layers, leading to a high theoretical power conversion efficiency over 20%.

Deflecting Rayleigh surface acoustic waves by a meta-ridge with a gradient phase shift

NASA Astrophysics Data System (ADS)

Xu, Yanlong; Yang, Zhichun; Cao, Liyun

2018-05-01

We propose a non-resonant meta-ridge to deflect Rayleigh surface acoustic waves (RSAWs) according to the generalized Snell’s law with a gradient phase shift. The gradient phase shift is predicted by an analytical formula, which is related to the path length of the traveling wave. The non-resonant meta-ridge is designed based on the characteristics of the RSAW: it only propagates along the interface with a penetration depth, and it is dispersion-free with a constant phase velocity. To guarantee that the characteristics are still valid when RSAWs propagate in a three-dimensional (3D) structure, grooves are employed to construct the supercell of the meta-ridge. The horizontal length, inclined angle, and thickness of the ridge, along with the filling ratio of the groove, are parametrically examined step by step to investigate their influences on the propagation of RSAWs. The final 3D meta-ridges are designed theoretically and their capability of deflecting the incident RSAWs are validated numerically. The study presents a new method to control the trajectory of RSAWs, which will be conducive to developing innovative devices for surface acoustic waves.

Structure and properties of fullerene molecular crystals with linear-scaling van der Waals density functional theory

NASA Astrophysics Data System (ADS)

Mostofi, Arash; Andrinopoulos, Lampros; Hine, Nicholas

2014-03-01

Fullerene molecular crystals are of technological promise for their use in heterojunction photovoltaic cells. An improved theoretical understanding of their structure and properties would be a step towards the rational design of new devices. Simulations based on density-functional theory (DFT) are invaluable for developing such insight, but standard semi-local functionals do not capture the important inter-molecular van der Waals (vdW) interactions in fullerene crystals. Furthermore the computational cost associated with the large unit cells needed are at the limit or beyond the capabilities of traditional DFT methods. In this work we overcome these limitations by using our implementation of a number of vdW-DFs in the ONETEP linear-scaling DFT code to study the structural properties of C60 molecular crystals. Powder neutron diffraction shows that the low-temperature Pa-3 phase is orientationally ordered with individual C60 units rotated around the [111] direction. We fully explore the energy landscape associated with the rotation angle and find two stable structures that are energetically very close, one of which corresponds to the experimentally observed structure. We further consider the effect of orientational disorder in very large supercells of thousands of atoms.

Effect of oxygen incorporation on the structure and elasticity of Ti-Al-O-N coatings synthesized by cathodic arc and high power pulsed magnetron sputtering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hans, M., E-mail: hans@mch.rwth-aachen.de; Baben, M. to; Music, D.

2014-09-07

Ti-Al-O-N coatings were synthesized by cathodic arc and high power pulsed magnetron sputtering. The chemical composition of the coatings was determined by means of elastic recoil detection analysis and energy dispersive X-ray spectroscopy. The effect of oxygen incorporation on the stress-free lattice parameters and Young's moduli of Ti-Al-O-N coatings was investigated by X-ray diffraction and nanoindentation, respectively. As nitrogen is substituted by oxygen, implications for the charge balance may be expected. A reduction in equilibrium volume with increasing O concentration is identified by X-ray diffraction and density functional theory calculations of Ti-Al-O-N supercells reveal the concomitant formation of metal vacancies.more » Hence, the oxygen incorporation-induced formation of metal vacancies enables charge balancing. Furthermore, nanoindentation experiments reveal a decrease in elastic modulus with increasing O concentration. Based on ab initio data, two causes can be identified for this: First, the metal vacancy-induced reduction in elasticity; and second, the formation of, compared to the corresponding metal nitride bonds, relatively weak Ti-O and Al-O bonds.« less

Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals.

PubMed

Zhu, L-F; Friák, M; Lymperakis, L; Titrian, H; Aydin, U; Janus, A M; Fabritius, H-O; Ziegler, A; Nikolov, S; Hemzalová, P; Raabe, D; Neugebauer, J

2013-04-01

We employ ab initio calculations and investigate the single-crystalline elastic properties of (Ca,Mg)CO3 crystals covering the whole range of concentrations from pure calcite CaCO3 to pure magnesite MgCO3. Studying different distributions of Ca and Mg atoms within 30-atom supercells, our theoretical results show that the energetically most favorable configurations are characterized by elastic constants that nearly monotonously increase with the Mg content. Based on the first principles-derived single-crystalline elastic anisotropy, the integral elastic response of (Ca,Mg)CO3 polycrystals is determined employing a mean-field self-consistent homogenization method. As in case of single-crystalline elastic properties, the computed polycrystalline elastic parameters sensitively depend on the chemical composition and show a significant stiffening impact of Mg atoms on calcite crystals in agreement with the experimental findings. Our analysis also shows that it is not advantageous to use a higher-scale two-phase mix of stoichiometric calcite and magnesite instead of substituting Ca atoms by Mg ones on the atomic scale. Such two-phase composites are not significantly thermodynamically favorable and do not provide any strong additional stiffening effect. Copyright © 2013 Elsevier Ltd. All rights reserved.

Elastic wave manipulation by using a phase-controlling meta-layer

NASA Astrophysics Data System (ADS)

Shen, Xiaohui; Sun, Chin-Teh; Barnhart, Miles V.; Huang, Guoliang

2018-03-01

In this work, a high pass meta-layer for elastic waves is proposed. An elastic phase-controlling meta-layer is theoretically realized using parallel and periodically arranged metamaterial sections based on the generalized Snell's law. The elastic meta-layer is composed of periodically repeated supercells, in which the frequency dependent elastic properties of the metamaterial are used to control a phase gradient at the interface between the meta-layer and conventional medium. It is analytically and numerically demonstrated that with a normal incident longitudinal wave, the wave propagation characteristics can be directly manipulated by the periodic length of the meta-layer element at the sub-wavelength scale. It is found that propagation of the incident wave through the interface is dependent on whether the working wavelength is longer or shorter than the periodic length of the meta-layer element. Specifically, a mode conversion of the P-wave to an SV-wave is investigated as the incident wave passes through the meta-layer region. Since the most common and damaging elastic waves in civil and mechanical industries are in the low frequency region, the work in this paper has great potential in the seismic shielding, engine vibration isolation, and other highly dynamic fields.

Effect on Electron Structure and Magneto-Optic Property of Heavy W-Doped Anatase TiO2

PubMed Central

Hou, Qingyu; Zhao, Chunwang; Guo, Shaoqiang; Mao, Fei; Zhang, Yue

2015-01-01

The spin or nonspin state of electrons in W-doped anatase TiO2 is very difficult to judge experimentally because of characterization method limitations. Hence, the effect on the microscopic mechanism underlying the visible-light effect of W-doped anatase TiO2 through the consideration of electronic spin or no-spin states is still unknown. To solve this problem, we establish supercell models of W-doped anatase TiO2 at different concentrations, followed by geometry optimization and energy calculation based on the first-principle planewave norm conserving pseudo-potential method of the density functional theory. Calculation results showed that under the condition of nonspin the doping concentration of W becomes heavier, the formation energy becomes greater, and doping becomes more difficult. Meanwhile, the total energy increases, the covalent weakens and ionic bonds strengthens, the stability of the W-doped anatase TiO2 decreases, the band gap increases, and the blue-shift becomes more significant with the increase of W doping concentration. However, under the condition of spin, after the band gap correction by the GGA+U method, it is found that the semimetal diluted magnetic semiconductors can be formed by heavy W-doped anatase TiO2. Especially, a conduction electron polarizability of as high as near 100% has been found for the first time in high concentration W-doped anatase TiO2. It will be able to be a promising new type of dilute magnetic semiconductor. And the heavy W-doped anatase TiO2 make the band gap becomes narrower and absorption spectrum red-shift. PMID:25955308

Study of Li atom diffusion in amorphous Li3PO4 with neural network potential

NASA Astrophysics Data System (ADS)

Li, Wenwen; Ando, Yasunobu; Minamitani, Emi; Watanabe, Satoshi

2017-12-01

To clarify atomic diffusion in amorphous materials, which is important in novel information and energy devices, theoretical methods having both reliability and computational speed are eagerly anticipated. In the present study, we applied neural network (NN) potentials, a recently developed machine learning technique, to the study of atom diffusion in amorphous materials, using Li3PO4 as a benchmark material. The NN potential was used together with the nudged elastic band, kinetic Monte Carlo, and molecular dynamics methods to characterize Li vacancy diffusion behavior in the amorphous Li3PO4 model. By comparing these results with corresponding DFT calculations, we found that the average error of the NN potential is 0.048 eV in calculating energy barriers of diffusion paths, and 0.041 eV in diffusion activation energy. Moreover, the diffusion coefficients obtained from molecular dynamics are always consistent with those from ab initio molecular dynamics simulation, while the computation speed of the NN potential is 3-4 orders of magnitude faster than DFT. Lastly, the structure of amorphous Li3PO4 and the ion transport properties in it were studied with the NN potential using a large supercell model containing more than 1000 atoms. The formation of P2O7 units was observed, which is consistent with the experimental characterization. The Li diffusion activation energy was estimated to be 0.55 eV, which agrees well with the experimental measurements.

Defect engineering of complex semiconductor alloys: Cu2-2xMxO1-yXy

NASA Astrophysics Data System (ADS)

Lany, Stephan; Stevanovic, Vladan

2013-03-01

The electrical properties of semiconductors are generally controlled via doping, i.e., the incorporation of dilute concentrations of aliovalent impurity atoms, whereas the band structure properties (gap, effective masses, optical properties) are manipulated by alloying, i.e., the incorporation of much larger amounts of isovalent elements. Theoretical approaches usually address either doping or alloying, but rarely both problems at the same time. By combining defect supercell calculations, GW quasi-particle energy calculation, and thermodynamic modeling, we study the range of electrical and band structure properties accessible by alloying aliovalent cations (M = Mg, Zn, Cd) and isovalent anions (X = S, Se) in Cu2O. In order to extend dilute defect models to higher concentrations, we take into account the association/dissociation of defect pairs and complexes, as well as the composition dependence of the band gap and the band edge energies. Considering a composition window for the Cu2-2xMxO1-yXy alloys of 0 <= (x,y) <= 0.2, we predict a wide range of possible band gaps from 1.7 to 2.6 eV, and net doping concentrations between p = 1019 cm-3 and n = 1017cm-3, notably achieving type conversion from p- to n-type at Zn or Cd compositions around x = 0.1. This work is supported as part of the SunShot initiative by the U. S. Department of Energy, Office of Energy Efficiency and Renewable Energy under Contract No. DE-AC36-08GO28308 to NREL.

Defect phase diagram for doping of Ga 2O 3

DOE PAGES

Lany, Stephan

2018-04-01

For the case of n-type doping of β-Ga 2O 3 by group 14 dopants (C, Si, Ge, Sn), a defect phase diagram is constructed from defect equilibria calculated over a range of temperatures (T), O partial pressures (pO 2), and dopant concentrations. The underlying defect levels and formation energies are determined from first-principles supercell calculations with GW bandgap corrections. Only Si is found to be a truly shallow donor, C is a deep DX-like (lattice relaxed donor) center, and Ge and Sn have defect levels close to the conduction band minimum. The thermodynamic modeling includes the effect of association ofmore » dopant-defect pairs and complexes, which causes the net doping to decline when exceeding a certain optimal dopant concentration. The optimal doping levels are surprisingly low, between about 0.01% and 1% of cation substitution, depending on the (T, pO 2) conditions. Considering further the stability constraints due to sublimation of molecular Ga 2O, specific predictions of optimized pO 2 and Si dopant concentrations are given. To conclude, the incomplete passivation of dopant-defect complexes in β-Ga 2O 3 suggests a design rule for metastable doping above the solubility limit.« less

Defect phase diagram for doping of Ga 2O 3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lany, Stephan

For the case of n-type doping of β-Ga 2O 3 by group 14 dopants (C, Si, Ge, Sn), a defect phase diagram is constructed from defect equilibria calculated over a range of temperatures (T), O partial pressures (pO 2), and dopant concentrations. The underlying defect levels and formation energies are determined from first-principles supercell calculations with GW bandgap corrections. Only Si is found to be a truly shallow donor, C is a deep DX-like (lattice relaxed donor) center, and Ge and Sn have defect levels close to the conduction band minimum. The thermodynamic modeling includes the effect of association ofmore » dopant-defect pairs and complexes, which causes the net doping to decline when exceeding a certain optimal dopant concentration. The optimal doping levels are surprisingly low, between about 0.01% and 1% of cation substitution, depending on the (T, pO 2) conditions. Considering further the stability constraints due to sublimation of molecular Ga 2O, specific predictions of optimized pO 2 and Si dopant concentrations are given. To conclude, the incomplete passivation of dopant-defect complexes in β-Ga 2O 3 suggests a design rule for metastable doping above the solubility limit.« less

Electronic Structure Calculation of Permanent Magnets using the KKR Green's Function Method

NASA Astrophysics Data System (ADS)

Doi, Shotaro; Akai, Hisazumi

2014-03-01

Electronic structure and magnetic properties of permanent magnetic materials, especially Nd2Fe14B, are investigated theoretically using the KKR Green's function method. Important physical quantities in magnetism, such as magnetic moment, Curie temperature, and anisotropy constant, which are obtained from electronics structure calculations in both cases of atomic-sphere-approximation and full-potential treatment, are compared with past band structure calculations and experiments. The site preference of heavy rare-earth impurities are also evaluated through the calculation of formation energy with the use of coherent potential approximations. Further, the development of electronic structure calculation code using the screened KKR for large super-cells, which is aimed at studying the electronic structure of realistic microstructures (e.g. grain boundary phase), is introduced with some test calculations.

Structure, bonding nature, and binding energy of alkanethiolate on As-rich GaAs (001) surface: a density functional theory study.

PubMed

Voznyy, Oleksandr; Dubowski, Jan J

2006-11-30

Chemisorption of alkanethiols on As-rich GaAs (001) surface under a low coverage condition was studied using first principles density functional calculations in a periodic supercell approach. The thiolate adsorption site, tilt angle and its direction are dictated by the high directionality of As dangling bond and sulfur 3p orbital participating in bonding and steric repulsion of the first three CH2 units from the surface. Small charge transfer between thiolate and surface, strong dependence of total energy on tilt angle, and a relatively short length of 2.28 A of the S-As bond indicate the highly covalent nature of the bonding. Calculated binding energy of 2.1 eV is consistent with the available experimental data.

Molecular Packing of Amiphiphiles with Crown Polar Heads at the Air-Water Interface

NASA Astrophysics Data System (ADS)

Larson, K.; Vaknin, D.; Villavicencio, O.; McGrath, D.; Tsukruk, V. V.

2002-03-01

An amphiphilic compound containing a benzyl-15-crown-5 focal point, azobenzene spacer, and a dodecyl tail as a peripheral group has been investigated at the air-water interface. X-ray grazing incident diffraction and reflectivity were preformed on the Langmuir monolayers to elucidate molecular packing and orientation. At high surface pressure, we observed intralayer packing of the alkyl tails with doubling parameters of the conventional orthorhombic unit cell (supercell) and long-range positional ordering. High tilt of the alkyl tails of about 58º from the surface normal was a signature of molecular packing caused by a large mismatch between the cross-sectional areas of the polar heads and the alkyl tail. Higher generation molecules of the same series display straight tail orientation and hexagonal lateral packing.

Self-interaction correction in multiple scattering theory: application to transition metal oxides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Daene, Markus W; Lueders, Martin; Ernst, Arthur

2009-01-01

We apply to transition metal monoxides the self-interaction corrected (SIC) local spin density (LSD) approximation, implemented locally in the multiple scattering theory within the Korringa-Kohn-Rostoker (KKR) band structure method. The calculated electronic structure and in particular magnetic moments and energy gaps are discussed in reference to the earlier SIC results obtained within the LMTO-ASA band structure method, involving transformations between Bloch and Wannier representations to solve the eigenvalue problem and calculate the SIC charge and potential. Since the KKR can be easily extended to treat disordered alloys, by invoking the coherent potential approximation (CPA), in this paper we compare themore » CPA approach and supercell calculations to study the electronic structure of NiO with cation vacancies.« less

Effect of chromium doping on the correlated electronic structure of V2O3

NASA Astrophysics Data System (ADS)

Grieger, Daniel; Lechermann, Frank

2014-09-01

The archetypical strongly correlated Mott-phenomena compound V2O3 is known to show a paramagnetic metal-insulator transition driven by doping with chromium atoms and/or (negative) pressure. Via charge self-consistent density-functional theory+dynamical mean-field theory calculations we demonstrate that these two routes cannot be understood as equivalent. An explicit description of Cr-doped V2O3 by means of supercell calculations and the virtual crystal approximation is performed. Introducing chromium's additional electron to the system is shown to modify the overall many-body electronic structure substantially. Chromium doping increases electronic correlations which in addition induce charge transfers between Cr and the remaining V ions. Thereby the transition-metal orbital polarization is increased by the electron doping, in close agreement with experimental findings.

Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions.

PubMed

Gao, Weiwei; Xia, Weiyi; Gao, Xiang; Zhang, Peihong

2016-11-11

Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful and simple-to-implement method that can drastically accelerate fully converged GW calculations for large systems, enabling fast and accurate quasiparticle calculations for complex materials systems. We demonstrate the performance of this new method by presenting the results for ZnO and MgO supercells. A speed-up factor of nearly two orders of magnitude is achieved for a system containing 256 atoms (1024 valence electrons) with a negligibly small numerical error of ±0.03 eV. Finally, we discuss the application of our method to the GW calculations for 2D materials.

Flash Location, Size, and Rates Relative to the Evolving Kinematics and Microphysics of the 29 May 2012 DC3 Supercell Storm

NASA Astrophysics Data System (ADS)

MacGorman, D. R.; DiGangi, E.; Ziegler, C.; Biggerstaff, M. I.; Betten, D.; Bruning, E. C.

2014-12-01

A supercell thunderstorm was observed on 29 May 2012 during the Deep Convective Clouds and Chemistry (DC3) experiment. This storm was part of a cluster of severe storms and produced 5" hail, an EF-1 tornado, and copious lightning over the course of a few hours. During a period in which flash rates were increasing rapidly, observations were obtained from mobile polarimetric radars and a balloon-borne electric field meter (EFM) and particle imager, while aircraft sampled the chemistry of the inflow and anvil. In addition, the storm was within the domain of the 3-dimensional Oklahoma Lightning Mapping Array (LMA) and the S-band KTLX WSR-88D radar. The focus of this paper is the evolution of flash rates, the location of flash initiations, and the distribution of flash size and flash extent density as they relate to the evolving kinematics and microphysics of the storm for the approximately 30-minute period in which triple-Doppler coverage was available. Besides analyzing reflectivity structure and three-dimensional winds for the entire period, we examine mixing ratios of cloud water, cloud ice, rain, and graupel/hail that have been retrieved by a Lagrangian analysis for three select times, one each at the beginning, middle, and end of the period. Flashes in an around the updraft of this storm were typically small. Flash size tended to increase, and flash rates tended to decrease as distance from the updraft increased. Although flash initiations were most frequent near the updraft, some flashes were initiated near the edge of 30 dBZ cores and propagated into the anvil. Later, some flashes were initiated in the anvil itself, in vertical cells that formed and became electrified tens of kilometers downshear of the main body of the storm. Considerable lightning structure was inferred to be in regions dominated by cloud ice in the upper part of the storm. The continual small discharges in the overshooting top of the storm tended to be near or within 15 dBZ contours, although occasional discharges appeared to extend above the storm.

Evaluation of Cloud-resolving and Limited Area Model Intercomparison Simulations using TWP-ICE Observations. Part 1: Deep Convective Updraft Properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Varble, A. C.; Zipser, Edward J.; Fridlind, Ann

2014-12-27

Ten 3D cloud-resolving model (CRM) simulations and four 3D limited area model (LAM) simulations of an intense mesoscale convective system observed on January 23-24, 2006 during the Tropical Warm Pool – International Cloud Experiment (TWP-ICE) are compared with each other and with observed radar reflectivity fields and dual-Doppler retrievals of vertical wind speeds in an attempt to explain published results showing a high bias in simulated convective radar reflectivity aloft. This high bias results from ice water content being large, which is a product of large, strong convective updrafts, although hydrometeor size distribution assumptions modulate the size of this bias.more » Snow reflectivity can exceed 40 dBZ in a two-moment scheme when a constant bulk density of 100 kg m-3 is used. Making snow mass more realistically proportional to area rather than volume should somewhat alleviate this problem. Graupel, unlike snow, produces high biased reflectivity in all simulations. This is associated with large amounts of liquid water above the freezing level in updraft cores. Peak vertical velocities in deep convective updrafts are greater than dual-Doppler retrieved values, especially in the upper troposphere. Freezing of large rainwater contents lofted above the freezing level in simulated updraft cores greatly contributes to these excessive upper tropospheric vertical velocities. Strong simulated updraft cores are nearly undiluted, with some showing supercell characteristics. Decreasing horizontal grid spacing from 900 meters to 100 meters weakens strong updrafts, but not enough to match observational retrievals. Therefore, overly intense simulated updrafts may partly be a product of interactions between convective dynamics, parameterized microphysics, and large-scale environmental biases that promote different convective modes and strengths than observed.« less

First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.

PubMed

Demichelis, Raffaella; Bruno, Marco; Massaro, Francesco R; Prencipe, Mauro; De La Pierre, Marco; Nestola, Fabrizio

2015-07-15

The seven main crystal surfaces of forsterite (Mg2 SiO4 ) were modeled using various Gaussian-type basis sets, and several formulations for the exchange-correlation functional within the density functional theory (DFT). The recently developed pob-TZVP basis set provides the best results for all properties that are strongly dependent on the accuracy of the wavefunction. Convergence on the structure and on the basis set superposition error-corrected surface energy can be reached also with poorer basis sets. The effect of adopting different DFT functionals was assessed. All functionals give the same stability order for the various surfaces. Surfaces do not exhibit any major structural differences when optimized with different functionals, except for higher energy orientations where major rearrangements occur around the Mg sites at the surface or subsurface. When dispersions are not accounted for, all functionals provide similar surface energies. The inclusion of empirical dispersions raises the energy of all surfaces by a nearly systematic value proportional to the scaling factor s of the dispersion formulation. An estimation for the surface energy is provided through adopting C6 coefficients that are more suitable than the standard ones to describe O-O interactions in minerals. A 2 × 2 supercell of the most stable surface (010) was optimized. No surface reconstruction was observed. The resulting structure and surface energy show no difference with respect to those obtained when using the primitive cell. This result validates the (010) surface model here adopted, that will serve as a reference for future studies on adsorption and reactivity of water and carbon dioxide at this interface. © 2015 Wiley Periodicals, Inc.

A first-principles study of elastic and diffusion properties of magnesium based alloys

NASA Astrophysics Data System (ADS)

Ganeshan, Swetha

2011-12-01

In this thesis, the influence of alloying elements on the elastic and diffusion properties of Magnesium (Mg) has been studied based on first-principles density functional theory. The stress-strain method has been used to predict the elastic constants of the Mg based alloys studied herein. This method involves calculating the resultant change in stress due to application of strain. The validity of this method has been successfully tested for both 0K as well as at finite temperatures. The elastic constants predicted in this work have been correlated to ductility, fracture toughness, stiffness, elastic anisotropy and bond directionality, thus providing a better understanding of the influence of alloying elements on the mechanical and physical properties of Mg. Elastic constants, as a function of temperature have been predicted using first-principles quasi-static approximation. In this approach elastic stiffness coefficients calculated with respect to volume (cij( V)) have been correlated to the equilibrium volume as a function of temperature V(T) from phonon calculations to obtain temperature dependence of elastic stiffness coefficients cij(T). To compare our calculated temperature dependent elastic constants with that of experiments an isentropic correction term has been introduced. It is seen that the influence of this isentropic correction term on the elastic constants becomes significant at high temperatures. The quasi-static approximation has been primarily applied to calculate temperature dependent elastic constants of Mg2Ge, Mg2Si, Mg 2Sn and Mg2Pb. In the case of dilute Mg alloys, a 36 atom supercell with 35 atoms of Mg and one atom of the alloying impurity has been used for calculating the corresponding elastic constants. It is seen that there is a direct correspondence between the trends in the elastic constants and the lattice parameters of all the Mg based alloys studied herein. Elements that cause a decrease (increase) in the lattice constants result in an increase (decrease) in the bulk modulus. Self-diffusion calculations of Mg have been performed within both LDA and GGA. It is seen that, in the absence of surface corrections, while results of the two approximations (i.e. LDA and GGA) bound experimental data, better agreement is seen with respect to results from LDA, in comparison with experimental measurements. The effect of thermal expansion on the diffusivity of Mg has been studied using both HA and QHA. It is seen that the influence of anharmonicity on the diffusivity of Mg is negligible. Self-diffusion of Mg is faster in the basal plane than between adjacent basal planes. Partial correlation factors corresponding to the diffusion of a Mg atom from one basal plane to the adjacent basal plane, i.e. fBx and fBz, decrease with temperature whereas the partial correlation factor corresponding to the diffusion of Mg atom within the basal plane, i.e. fAx , increases with temperature. The ratio of jump frequencies w⊥/w∥ for self-diffusion of Mg increase with increase in temperature. The method used to calculate self-diffusion coefficients has been extended to compute impurity diffusion coefficients of Al, Ca, Sn and Zn in Mg. For these calculations, a 36 atom supercell with 1 vacant site and 1 impurity has been used. The 8-frequencey model has been implemented to obtain the different atom jump frequencies in order to calculate impurity diffusion coefficients in Mg. The trend in the impurity diffusion coefficients, with the exception of DZn-Mg is as follows: D Mg-Ca>DMg>DMg-Sn> DMg-Al. For impurity diffusion of Zn in Mg, at high temperatures DMg-Zn overlaps with that of DMg-Al , while at low temperatures it overlaps with that of D Mg-Sn. The different atom jump frequencies computed during the diffusion calculations are seen to be temperature dependent, increasing with increase in temperature. The correlation factors for all the alloy systems considered herein, is close to 1. This is expected to be due to the close packing of Mg lattice. (Abstract shortened by UMI.)

Two-Dimensional Layered Oxide Structures Tailored by Self-Assembled Layer Stacking via Interfacial Strain

DOE PAGES

Zhang, Wenrui; Li, Mingtao; Chen, Aiping; ...

2016-06-13

Two-dimensional (2D) nanostructures emerge as one of leading topics in fundamental materials science and could enable next generation nanoelectronic devices. Beyond graphene and molybdenum disulphide, layered complex oxides are another large group of promising 2D candidates because of their strong interplay of intrinsic charge, spin, orbital and lattice. As a fundamental basis of heteroepitaxial thin film growth, interfacial strain can be used to design materials exhibiting new phenomena beyond their conventional form. Here we report the strain-driven self-assembly of Bismuth-based supercells (SC) with a 2D layered structure, and elucidate the fundamental growth mechanism with combined experimental tools and first-principles calculations.more » The study revealed that the new layered structures were formed by the strain-enabled self-assembled atomic layer stacking, i.e., alternative growth of Bi 2O 2 layer and [Fe 0.5Mn 0.5]O 6 layer. The strain-driven approach is further demonstrated in other SC candidate systems with promising room-temperature multiferroic properties. This well-integrated theoretical and experimental study inspired by the Materials Genome Initiatives opens up a new avenue in searching and designing novel 2D layered complex oxides with enormous promises.« less

Direct Band Gap Gallium Antimony Phosphide (GaSbxP1−x) Alloys

PubMed Central

Russell, H. B.; Andriotis, A. N.; Menon, M.; Jasinski, J. B.; Martinez-Garcia, A.; Sunkara, M. K.

2016-01-01

Here, we report direct band gap transition for Gallium Phosphide (GaP) when alloyed with just 1–2 at% antimony (Sb) utilizing both density functional theory based computations and experiments. First principles density functional theory calculations of GaSbxP1−x alloys in a 216 atom supercell configuration indicate that an indirect to direct band gap transition occurs at x = 0.0092 or higher Sb incorporation into GaSbxP1−x. Furthermore, these calculations indicate band edge straddling of the hydrogen evolution and oxygen evolution reactions for compositions ranging from x = 0.0092 Sb up to at least x = 0.065 Sb making it a candidate for use in a Schottky type photoelectrochemical water splitting device. GaSbxP1−x nanowires were synthesized by reactive transport utilizing a microwave plasma discharge with average compositions ranging from x = 0.06 to x = 0.12 Sb and direct band gaps between 2.21 eV and 1.33 eV. Photoelectrochemical experiments show that the material is photoactive with p-type conductivity. This study brings attention to a relatively uninvestigated, tunable band gap semiconductor system with tremendous potential in many fields. PMID:26860470

Thermal decomposition of solid phase nitromethane under various heating rates and target temperatures based on ab initio molecular dynamics simulations.

PubMed

Xu, Kai; Wei, Dong-Qing; Chen, Xiang-Rong; Ji, Guang-Fu

2014-10-01

The Car-Parrinello molecular dynamics simulation was applied to study the thermal decomposition of solid phase nitromethane under gradual heating and fast annealing conditions. In gradual heating simulations, we found that, rather than C-N bond cleavage, intermolecular proton transfer is more likely to be the first reaction in the decomposition process. At high temperature, the first reaction in fast annealing simulation is intermolecular proton transfer leading to CH3NOOH and CH2NO2, whereas the initial chemical event at low temperature tends to be a unimolecular C-N bond cleavage, producing CH3 and NO2 fragments. It is the first time to date that the direct rupture of a C-N bond has been reported as the first reaction in solid phase nitromethane. In addition, the fast annealing simulations on a supercell at different temperatures are conducted to validate the effect of simulation cell size on initial reaction mechanisms. The results are in qualitative agreement with the simulations on a unit cell. By analyzing the time evolution of some molecules, we also found that the time of first water molecule formation is clearly sensitive to heating rates and target temperatures when the first reaction is an intermolecular proton transfer.

Towards a unified Global Weather-Climate Prediction System

NASA Astrophysics Data System (ADS)

Lin, S. J.

2016-12-01

The Geophysical Fluid Dynamics Laboratory has been developing a unified regional-global modeling system with variable resolution capabilities that can be used for severe weather predictions and kilometer scale regional climate simulations within a unified global modeling system. The foundation of this flexible modeling system is the nonhydrostatic Finite-Volume Dynamical Core on the Cubed-Sphere (FV3). A unique aspect of FV3 is that it is "vertically Lagrangian" (Lin 2004), essentially reducing the equation sets to two dimensions, and is the single most important reason why FV3 outperforms other non-hydrostatic cores. Owning to its accuracy, adaptability, and computational efficiency, the FV3 has been selected as the "engine" for NOAA's Next Generation Global Prediction System (NGGPS). We have built into the modeling system a stretched grid, a two-way regional-global nested grid, and an optimal combination of the stretched and two-way nests capability, making kilometer-scale regional simulations within a global modeling system feasible. Our main scientific goal is to enable simulations of high impact weather phenomena (such as tornadoes, thunderstorms, category-5 hurricanes) within an IPCC-class climate modeling system previously regarded as impossible. In this presentation I will demonstrate that, with the FV3, it is computationally feasible to simulate not only super-cell thunderstorms, but also the subsequent genesis of tornado-like vortices using a global model that was originally designed for climate simulations. The development and tuning strategy between traditional weather and climate models are fundamentally different due to different metrics. We were able to adapt and use traditional "climate" metrics or standards, such as angular momentum conservation, energy conservation, and flux balance at top of the atmosphere, and gain insight into problems of traditional weather prediction model for medium-range weather prediction, and vice versa. Therefore, the unification in weather and climate models can happen not just at the algorithm or parameterization level, but also in the metric and tuning strategy used for both applications, and ultimately, with benefits to both weather and climate applications.

Convective Radio Occultations Final Campaign Summary

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biondi, R.

2016-03-01

Deep convective systems are destructive weather phenomena that annually cause many deaths and injuries as well as much damage, thereby accounting for major economic losses in several countries. The number and intensity of such phenomena have increased over the last decades in some areas of the globe. Damage is mostly caused by strong winds and heavy rain parameters that are strongly connected to the structure of the particular storm. Convection over land is usually stronger and deeper than over the ocean and some convective systems, known as supercells, also develop tornadoes through processes that remain mostly unclear. The intensity forecastmore » and monitoring of convective systems is one of the major challenges for meteorology because in situ measurements during extreme events are too sparse or unreliable and most ongoing satellite missions do not provide suitable time/space coverage.« less

Evaluation of melting point of UO 2 by molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Arima, Tatsumi; Idemitsu, Kazuya; Inagaki, Yaohiro; Tsujita, Yuichi; Kinoshita, Motoyasu; Yakub, Eugene

2009-06-01

The melting point of UO 2 has been evaluated by molecular dynamics simulation (MD) in terms of interatomic potential, pressure and Schottky defect concentration. The Born-Mayer-Huggins potentials with or without a Morse potential were explored in the present study. Two-phase simulation whose supercell at the initial state consisted of solid and liquid phases gave the melting point comparable to the experimental data using the potential proposed by Yakub. The heat of fusion was determined by the difference in enthalpy at the melting point. In addition, MD calculations showed that the melting point increased with pressure applied to the system. Thus, the Clausius-Clapeyron equation was verified. Furthermore, MD calculations clarified that an addition of Schottky defects, which generated the local disorder in the UO 2 crystal, lowered the melting point.

Electronic Transport Properties of One Dimensional Zno Nanowires Studied Using Maximally-Localized Wannier Functions

NASA Astrophysics Data System (ADS)

Sun, Xu; Gu, Yousong; Wang, Xueqiang

2012-08-01

One dimensional ZnO NWs with different diameters and lengths have been investigated using density functional theory (DFT) and Maximally Localized Wannier Functions (MLWFs). It is found that ZnO NWs are direct band gap semiconductors and there exist a turn on voltage for observable current. ZnO nanowires with different diameters and lengths show distinctive turn-on voltage thresholds in I-V characteristics curves. The diameters of ZnO NWs are greatly influent the transport properties of ZnO NWs. For the ZnO NW with large diameter that has more states and higher transmission coefficients leads to narrow band gap and low turn on voltage. In the case of thinner diameters, the length of ZnO NW can effects the electron tunneling and longer supercell lead to higher turn on voltage.

An intense, quasi-steady thunderstorm over mountainous terrain. I - Evolution of the storm-initiating mesoscale circulation

NASA Technical Reports Server (NTRS)

Cotton, W. R.; George, R. L.; Knupp, K. R.

1982-01-01

The evolution of mesoscale systems that eventually lead to the formation of large quasi-steady storm systems is investigated. The morphological and turbulent structure of the quasi-steady storm is described. Data obtained during the South Park Area Cumulus Experiment from surface meteorological stations, rawinsondes and tethered balloons, conventional and Doppler radars, powered aircraft, and satellites, indicate that on July 19, 1977, a north-south oriented line of intense convective cells formed and remained within South Park. Elevated surface heating created a region of low-level convergence, importing Pacific moisture from west of the Rockies. The mesoscale thunderstorm line formed over this convergence zone, and a single large convective cell was observed to grow on the southern end of the mesoscale line, exhibiting supercell characteristics and substantial modifications of the environmental flow.

Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions

PubMed Central

Gao, Weiwei; Xia, Weiyi; Gao, Xiang; Zhang, Peihong

2016-01-01

Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful and simple-to-implement method that can drastically accelerate fully converged GW calculations for large systems, enabling fast and accurate quasiparticle calculations for complex materials systems. We demonstrate the performance of this new method by presenting the results for ZnO and MgO supercells. A speed-up factor of nearly two orders of magnitude is achieved for a system containing 256 atoms (1024 valence electrons) with a negligibly small numerical error of ±0.03 eV. Finally, we discuss the application of our method to the GW calculations for 2D materials. PMID:27833140

Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes

DOE PAGES

Fellinger, Michael R.; Hector, Louis G.; Trinkle, Dallas R.

2016-10-28

Here, we present an efficient methodology for computing solute-induced changes in lattice parameters and elastic stiffness coefficients Cij of single crystals using density functional theory. We also introduce a solute strain misfit tensor that quantifies how solutes change lattice parameters due to the stress they induce in the host crystal. Solutes modify the elastic stiffness coefficients through volumetric changes and by altering chemical bonds. We compute each of these contributions to the elastic stiffness coefficients separately, and verify that their sum agrees with changes in the elastic stiffness coefficients computed directly using fully optimized supercells containing solutes. Computing the twomore » elastic stiffness contributions separately is more computationally efficient and provides more information on solute effects than the direct calculations. We compute the solute dependence of polycrystalline averaged shear and Young's moduli from the solute dependence of the single-crystal Cij. We then apply this methodology to substitutional Al, B, Cu, Mn, Si solutes and octahedral interstitial C and N solutes in bcc Fe. Comparison with experimental data indicates that our approach accurately predicts solute-induced changes in the lattice parameter and elastic coefficients. The computed data can be used to quantify solute-induced changes in mechanical properties such as strength and ductility, and can be incorporated into mesoscale models to improve their predictive capabilities.« less

Characterization of oxygen defects in diamond by means of density functional theory calculations

NASA Astrophysics Data System (ADS)

Thiering, Gergő; Gali, Adam

2016-09-01

Point defects in diamond are of high interest as candidates for realizing solid state quantum bits, bioimaging agents, or ultrasensitive electric or magnetic field sensors. Various artificial diamond synthesis methods should introduce oxygen contamination in diamond, however, the incorporation of oxygen into diamond crystal and the nature of oxygen-related point defects are largely unknown. Oxygen may be potentially interesting as a source of quantum bits or it may interact with other point defects which are well established solid state qubits. Here we employ plane-wave supercell calculations within density functional theory, in order to characterize the electronic and magneto-optical properties of various oxygen-related defects. Besides the trivial single interstitial and substitutional oxygen defects we also consider their complexes with vacancies and hydrogen atoms. We find that oxygen defects are mostly electrically active and introduce highly correlated orbitals that pose a challenge for density functional theory modeling. Nevertheless, we are able to identify the fingerprints of substitutional oxygen defect, the oxygen-vacancy and oxygen-vacancy-hydrogen complexes in the electron paramagnetic resonance spectrum. We demonstrate that first principles calculations can predict the motional averaging of the electron paramagnetic resonance spectrum of defects that are subject to Jahn-Teller distortion. We show that the high-spin neutral oxygen-vacancy defect exhibits very fast nonradiative decay from its optical excited state that might hinder applying it as a qubit.

Validation of satellite-based CI detection of convective storms via backward trajectories

NASA Astrophysics Data System (ADS)

Dietzsch, Felix; Senf, Fabian; Deneke, Hartwig

2013-04-01

Within this study, the rapid development and evolution of several severe convective events is investigated based on geostationary satellite images, and is related to previous findings on suitable detection thresholds for convective initiation. Nine severe events have been selected that occurred over Central Europe in summer 2012, and have been classified into the categories supercell, mesoscale convective system, frontal system and orographic convection. The cases are traced backward starting from the fully developed convective systems to its very beginning initial state using ECMWF data with 0.5 degree spatial resolution and 3h temporal resolution. For every case the storm life cycle was quantified through the storm's infrared (IR) brightness temperatures obtained from Meteosat Second Generation SEVIRI with 5 min temporal resolution and 4.5 km spatial resolution. In addition, cloud products including cloud optical thickness, cloud phase and effective droplet radius have been taken into account. A semi-automatic adjustment of the tracks within a search box was necessary to improve the tracking accuracy and thus the quality of the derived life-cycles. The combination of IR brightness temperatures, IR temperature time trends and satellite-based cloud products revealed different stages of storm development such as updraft intensification and glaciation well in most casesconfirming previously developed CI criteria from other studies. The vertical temperature gradient between 850 and 500 hPa, the Total-Totals-Index and the storm-relative helicity have been derived from ECMWF data and were used to characterize the storm synoptic environment. The results suggest that the storm-relative helicity also influences the life time of convective storms over Central Europe confirming previous studies. Tracking accuracy has shown to be a crucial issue in our study and a fully automated approach is required to enlarge the number of cases for significant statistics.

Thermodynamic screening of metal-substituted MOFs for carbon capture.

PubMed

Koh, Hyun Seung; Rana, Malay Kumar; Hwang, Jinhyung; Siegel, Donald J

2013-04-07

Metal-organic frameworks (MOFs) have emerged as promising materials for carbon capture applications due to their high CO2 capacities and tunable properties. Amongst the many possible MOFs, metal-substituted compounds based on M-DOBDC and M-HKUST-1 have demonstrated amongst the highest CO2 capacities at the low pressures typical of flue gasses. Here we explore the possibility for additional performance tuning of these compounds by computationally screening 36 metal-substituted variants (M = Be, Mg, Ca, Sr, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Mo, W, Sn, and Pb) with respect to their CO2 adsorption enthalpy, ΔH(T=300K). Supercell calculations based on van der Waals density functional theory (vdW-DF) yield enthalpies in good agreement with experimental measurements, out-performing semi-empirical (DFT-D2) and conventional (LDA & GGA) functionals. Our screening identifies 13 compounds having ΔH values within the targeted thermodynamic window -40 ≤ ΔH ≤ -75 kJ mol(-1): 8 are based on M-DODBC (M = Mg, Ca, Sr, Sc, Ti, V, Mo, and W), and 5 on M-HKUST-1 (M = Be, Mg, Ca, Sr and Sc). Variations in the electronic structure and the geometry of the structural building unit are examined and used to rationalize trends in CO2 affinity. In particular, the partial charge on the coordinatively unsaturated metal sites is found to correlate with ΔH, suggesting that this property may be used as a simple performance descriptor. The ability to rapidly distinguish promising MOFs from those that are "thermodynamic dead-ends" will be helpful in guiding synthesis efforts towards promising compounds.

Evaluation of cloud-resolving and limited area model intercomparison simulations using TWP-ICE observations: 1. Deep convective updraft properties: Eval. of TWP-ICE CRMs and LAMs Pt. 1

DOE Office of Scientific and Technical Information (OSTI.GOV)

Varble, Adam; Zipser, Edward J.; Fridlind, Ann M.

2014-12-18

Ten 3D cloud-resolving model (CRM) simulations and four 3D limited area model (LAM) simulations of an intense mesoscale convective system observed on 23-24 January 2006 during the Tropical Warm Pool – International Cloud Experiment (TWP-ICE) are compared with each other and with observed radar reflectivity fields and dual-Doppler retrievals of vertical wind speeds in an attempt to explain published results showing a high bias in simulated convective radar reflectivity aloft. This high bias results from ice water content being large, which is a product of large, strong convective updrafts, although hydrometeor size distribution assumptions modulate the size of this bias.more » Making snow mass more realistically proportional to D2 rather than D3 eliminates unrealistically large snow reflectivities over 40 dBZ in some simulations. Graupel, unlike snow, produces high biased reflectivity in all simulations, which is partly a result of parameterized microphysics, but also partly a result of overly intense simulated updrafts. Peak vertical velocities in deep convective updrafts are greater than dual-Doppler retrieved values, especially in the upper troposphere. Freezing of liquid condensate, often rain, lofted above the freezing level in simulated updraft cores greatly contributes to these excessive upper tropospheric vertical velocities. The strongest simulated updraft cores are nearly undiluted, with some of the strongest showing supercell characteristics during the multicellular (pre-squall) stage of the event. Decreasing horizontal grid spacing from 900 to 100 meters slightly weakens deep updraft vertical velocity and moderately decreases the amount of condensate aloft, but not enough to match observational retrievals. Therefore, overly intense simulated updrafts may additionally be a product of unrealistic interactions between convective dynamics, parameterized microphysics, and the large-scale model forcing that promote different convective strengths than observed.« less

Comprehensive Approaches to Multiphase Flows in Geophysics - Application to nonisothermal, nonhomogenous, unsteady, large-scale, turbulent dusty clouds I. Hydrodynamic and Thermodynamic RANS and LES Models

DOE Office of Scientific and Technical Information (OSTI.GOV)

S. Dartevelle

2005-09-05

The objective of this manuscript is to fully derive a geophysical multiphase model able to ''accommodate'' different multiphase turbulence approaches; viz., the Reynolds Averaged Navier-Stokes (RANS), the Large Eddy Simulation (LES), or hybrid RANSLES. This manuscript is the first part of a larger geophysical multiphase project--lead by LANL--that aims to develop comprehensive modeling tools for large-scale, atmospheric, transient-buoyancy dusty jets and plume (e.g., plinian clouds, nuclear ''mushrooms'', ''supercell'' forest fire plumes) and for boundary-dominated geophysical multiphase gravity currents (e.g., dusty surges, diluted pyroclastic flows, dusty gravity currents in street canyons). LES is a partially deterministic approach constructed on either amore » spatial- or a temporal-separation between the large and small scales of the flow, whereas RANS is an entirely probabilistic approach constructed on a statistical separation between an ensemble-averaged mean and higher-order statistical moments (the so-called ''fluctuating parts''). Within this specific multiphase context, both turbulence approaches are built up upon the same phasic binary-valued ''function of presence''. This function of presence formally describes the occurrence--or not--of any phase at a given position and time and, therefore, allows to derive the same basic multiphase Navier-Stokes model for either the RANS or the LES frameworks. The only differences between these turbulence frameworks are the closures for the various ''turbulence'' terms involving the unknown variables from the fluctuating (RANS) or from the subgrid (LES) parts. Even though the hydrodynamic and thermodynamic models for RANS and LES have the same set of Partial Differential Equations, the physical interpretations of these PDEs cannot be the same, i.e., RANS models an averaged field, while LES simulates a filtered field. In this manuscript, we also demonstrate that this multiphase model fully fulfills the second law of thermodynamics and fulfills the necessary requirements for a well-posed initial-value problem. In the next manuscripts, we will further develop specific closures for multiphase RANS, LES, and hybrid-LES.« less

Plasmon-polaritonic bands in sequential doped graphene superlattices

NASA Astrophysics Data System (ADS)

Ramos-Mendieta, Felipe; Palomino-Ovando, Martha; Hernández-López, Alejandro; Fuentecilla-Cárcamo, Iván

Doped graphene has the extraordinary quality of supporting two types of surface excitations that involve electric charges (the transverse magnetic surface plasmons) or electric currents (the transverse electric modes). We have studied numerically the collective modes that result from the coupling of surface plasmons in doped graphene multilayers. By use of structured supercells with fixed dielectric background and inter layer separation, we found a series of plasmon-polaritonic bands of structure dependent on the doping sequence chosen for the graphene sheets. Periodic and quasiperiodic sequences for the graphene chemical potential have been studied. Our results show that transverse magnetic bands exist only in the low frequency regime but transverse electric bands arise within specific ranges of higher frequencies. Our calculations are valid for THz frequencies and graphene sheets with doping levels between 0.1 eV and 1.2 eV have been considered. AHL and IFC aknowledge fellowship support from CONACYT México.

Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance.

PubMed

Cheng, Tao; Xiao, Hai; Goddard, William A

2017-08-30

Recent experiments show that the grain boundaries (GBs) of copper nanoparticles (NPs) lead to an outstanding performance in reducing CO 2 and CO to alcohol products. We report here multiscale simulations that simulate experimental synthesis conditions to predict the structure of a 10 nm Cu NP (158 555 atoms). To identify active sites, we first predict the CO binding at a large number of sites and select four exhibiting CO binding stronger than the (211) step surface. Then, we predict the formation energy of the *OCCOH intermediate as a descriptor for C-C coupling, identifying two active sites, both of which have an under-coordinated surface square site adjacent to a subsurface stacking fault. We then propose a periodic Cu surface (4 by 4 supercell) with a similar site that substantially decreases the formation energy of *OCCOH, by 0.14 eV.

First principles study of crystal Si-doped Ge2Sb2Te5

NASA Astrophysics Data System (ADS)

Yan, Beibei; Yang, Fei; Chen, Tian; Wang, Minglei; Chang, Hong; Ke, Daoming; Dai, Yuehua

2017-02-01

Ge2Sb2Te5 (GST) and Si-doped GST with hexagonal structure were investigated by means of First-principles calcucations. We performed many kinds of doping types and studied the electronic properties of Si-doped GST with various Si concentrations. The theoretical calculations show that the lowest formation energy appeared when Si atoms substitute the Sb atoms (SiSb). With the increasing of Si concentrations from 10% to 30%, the impurity states arise around the Fermi level and the band gap of the SiSb structure broadens. Meanwhile, the doping supercell has the most favorable structure when the doping concentration keeps in 20%. The Si-doped GST exhibits p-type metallic characteristics more distinctly owing to the Fermi level moves toward the valence band. The Te p, d-orbitals electrons have greater impact on electronic properties than that of Te s-orbitals.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Campione, Salvatore; Warne, Larry K.; Jorgenson, Roy E.

Here, we investigate full-wave simulations of realistic implementations of multifunctional nanoantenna enabled detectors (NEDs). We focus on a 2x2 pixelated array structure that supports two wavelengths of operation. We design each resonating structure independently using full-wave simulations with periodic boundary conditions mimicking the whole infinite array. We then construct a supercell made of a 2x2 pixelated array with periodic boundary conditions mimicking the full NED; in this case, however, each pixel comprises 10-20 antennas per side. In this way, the cross-talk between contiguous pixels is accounted for in our simulations. We observe that, even though there are finite extent effects,more » the pixels work as designed, each responding at the respective wavelength of operation. This allows us to stress that realistic simulations of multifunctional NEDs need to be performed to verify the design functionality by taking into account finite extent and cross-talk effects.« less

Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti

NASA Astrophysics Data System (ADS)

von Pezold, Johann; Dick, Alexey; Friák, Martin; Neugebauer, Jörg

2010-03-01

The performance of special-quasirandom structures (SQSs) for the description of elastic properties of random alloys was evaluated. A set of system-independent 32-atom-fcc SQS spanning the entire concentration range was generated and used to determine C11 , C12 , and C44 of binary random substitutional AlTi alloys. The elastic properties of these alloys could be described using the set of SQS with an accuracy comparable to the accuracy achievable by statistical sampling of the configurational space of 3×3×3 (108 atom, C44 ) and 4×4×4 (256 atom, C11 and C12 ) fcc supercells, irrespective of the impurity concentration. The smaller system size makes the proposed SQS ideal candidates for the ab initio determination of the elastic constants of random substitutional alloys. The set of optimized SQS is provided.

Cd in SnO: Probing structural effects on the electronic structure of doped oxide semiconductors through the electric field gradient at the Cd nucleus

NASA Astrophysics Data System (ADS)

Errico, Leonardo A.; Rentería, Mario; Petrilli, Helena M.

2007-04-01

We perform an ab initio study of the electric field gradient (EFG) at the nucleus of Cd impurities at substitutional Sn sites in crystalline SnO. The full-potential linearized-augmented plane wave and the projector augmented wave methods used here allow us to treat the electronic structure of the doped system and the atomic relaxations introduced by the impurities in the host in a fully self-consistent way using a supercell approach in a state-of-the-art way. Effects of the impurity charge state on the electronic and structural properties are also discussed. Since the EFG is a very subtle quantity, its determination is very useful to probe ground-state properties such as the charge density. We show that the EFG is very sensitive to structural relaxations induced by the impurity. Our theoretical predictions are compared with available experimental results.

U.S. preparedness for severe storms questioned

NASA Astrophysics Data System (ADS)

Showstack, Randy

Doug Hill, chief meteorologist for WJLA-TV in Washington, D.C., recalled the broadcast news coverage of two supercell thunderstorms that swept through the region on September 24, producing three tornadoes and causing two fatalities. Hill said that only one local radio station which airs his forecasts activated the federal emergency alert system to immediately notify the public about the tornadoes, and added that there should be some changes in requirements. “Somehow, broadcast stations have to get the idea that these warnings and requests to activate [the alerts] are not done [just] for fun,” he said.Hill was among several experts appearing at an October 11 congressional hearing, “Weatherproofing the U.S.: Are We Prepared for Severe Storms?” The hearing, which was held by the U.S. House of Representatives' Science Committee, included testimony about the nation's emergency preparedness in dealing with several types of severe weather: tornadoes, hurricanes, and wind storms.

Photonic mesophases from cut rod rotators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stelson, Angela C.; Liddell Watson, Chekesha M., E-mail: cml66@cornell.edu; Avendano, Carlos

2016-01-14

The photonic band properties of random rotator mesophases are calculated using supercell methods applied to cut rods on a hexagonal lattice. Inspired by the thermodynamic mesophase for anisotropic building blocks, we vary the shape factor of cut fraction for the randomly oriented basis. We find large, stable bandgaps with high gap isotropy in the inverted and direct structures as a function of cut fraction, dielectric contrast, and filling fraction. Bandgap sizes up to 34.5% are maximized at high dielectric contrast for rods separated in a matrix. The bandgaps open at dielectric contrasts as low as 2.0 for the transverse magneticmore » polarization and 2.25 for the transverse electric polarization. Additionally, the type of scattering that promotes the bandgap is correlated with the effect of disorder on bandgap size. Slow light properties are investigated in waveguide geometry and slowdown factors up to 5 × 10{sup 4} are found.« less

Gulf of Mexico Initiative: NASA Capacity Building in the Gulf Region

NASA Astrophysics Data System (ADS)

Armstrong, D.; Graham, W. D.; Searby, N. D.

2012-12-01

In the wake of hurricanes Katrina and Rita, NASA created the Gulf of Mexico Initiative (GOMI) to help the region recover and to build the capacity of local and regional organizations to utilize NASA Earth science assets to establish effective policies, encourage sustainable natural resource management and utilization, and to expeditiously respond to crises. GOMI worked closely with the Gulf of Mexico Alliance (GOMA), a regional collaboration of the five US Gulf states and 13 federal agencies, to select projects that addressed high priority issues of the region. Many capabilities developed by this initiative have been adopted by end-users and have been leveraged to respond to other natural and man made disasters such as the Deepwater Horizon oil spill (2010), record breaking floods along the Mississippi River (2011), unprecedented tornado supercells (2011), and extreme drought (2012). Examples of successful capacity building projects will be presented and the lessons learned from these projects will be discussed.

Doppler-radar wind-speed measurements in tornadoes: A comparison of real and simulated spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bluestein, H.B.; LaDue, J.G.; Stein, H.

1993-03-01

Bluestein and Unruh have discussed the advantages of using a portable doppler radar to map the wind field in tornadoes. during the spring of 1991 a storm-intercept team from the University of Oklahoma (OU) collected data near five supercell tornadoes in Oklahoma and Kansas. Details about the 1-W, 3-cm, 5-deg half-power beamwidth, CW/FM-CW Doppler radar we used and the methods of data collection and analysis are found in Bluestein and Unruh and Bluestein et al. Using the portable radar, we approximately doubled in only one year the number of tornado spectra that had been collected over a period of almostmore » 20 years by NSSL`s fixed-site Doppler radar. In this paper we will compare observed tornado wind spectra with simulated wind spectra (Zmic and Doviak 1975) in order to learn more about tornado structure.« less

Doppler-radar wind-speed measurements in tornadoes: A comparison of real and simulated spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bluestein, H.B.; LaDue, J.G.; Stein, H.

1993-01-01

Bluestein and Unruh have discussed the advantages of using a portable doppler radar to map the wind field in tornadoes. during the spring of 1991 a storm-intercept team from the University of Oklahoma (OU) collected data near five supercell tornadoes in Oklahoma and Kansas. Details about the 1-W, 3-cm, 5-deg half-power beamwidth, CW/FM-CW Doppler radar we used and the methods of data collection and analysis are found in Bluestein and Unruh and Bluestein et al. Using the portable radar, we approximately doubled in only one year the number of tornado spectra that had been collected over a period of almostmore » 20 years by NSSL's fixed-site Doppler radar. In this paper we will compare observed tornado wind spectra with simulated wind spectra (Zmic and Doviak 1975) in order to learn more about tornado structure.« less

Nonlinear structure-composition relationships in the Ge 1-ySn y/Si(100) (y<0.15) system

DOE PAGES

Beeler, R.; Roucka, R.; Chizmeshya, A. V. G.; ...

2011-07-26

The compositional dependence of the cubic lattice parameter in Ge 1-ySn y alloys has been revisited. Large 1000-atom supercell ab initio simulations confirm earlier theoretical predictions that indicate a positive quadratic deviation from Vegard's law, albeit with a somewhat smaller bowing coefficient, θ = 0.047 Å, than found from 64-atom cell simulations (θ = 0.063 Å). On the other hand, measurements from an extensive set of alloy samples with compositions y < 0.15 reveal a negative deviation from Vegard's law. The discrepancy with earlier experimental data, which supported the theoretical results, is traced back to an unexpected compositional dependence ofmore » the residual strain after growth on Si substrates. The experimental bowing parameter for the relaxed lattice constant of the alloys is found to be θ = -0.066 Å. Possible reasons for the disagreement between theory and experiment are discussed in detail.« less

Point defects in hexagonal germanium carbide monolayer: A first-principles calculation

NASA Astrophysics Data System (ADS)

Ersan, Fatih; Gökçe, Aytaç Gürhan; Aktürk, Ethem

2016-12-01

On the basis of first-principles plane-wave calculations, we investigated the electronic and magnetic properties of various point defects including single Ge and C vacancies, Ge + C divacancy, Ge↔C antisites and the Stone-Wales (SW) defects in a GeC monolayer. We found that various periodic vacancy defects in GeC single layer give rise to crucial effects on the electronic and magnetic properties. The band gaps of GeC monolayer vary significantly from 0.308 eV to 1.738 eV due to the presence of antisites and Stone-Wales defects. While nonmagnetic ground state of semiconducting GeC turns into metal by introducing a carbon vacancy, it becomes half-metal by a single Ge vacancy with high magnetization (4 μB) value per supercell. All the vacancy types have zero net magnetic moments, except single Ge vacancy.

Emulating porphyrins with a rippled multivacancy graphene system

NASA Astrophysics Data System (ADS)

Mombrú, Dominique; Faccio, Ricardo; Mombrú, Alvaro W.

2018-04-01

The interaction between a complex porphyrin-like system formed by an iron atom and multivacant graphene layer and O2, CO and CO2 molecules is studied, using Density Functional Theory (DFT) calculations. The multivacancy graphene system used for this study, consists in the removal of a 1,4-dimethybenzene-like moiety, in a 6 × 6 supercell. This removal and the structural optimization subsequently performed, yield to a biaxial vacancy, where the location of an iron atom embedded in it, lead to a system with resemblance to iron-porphyrin systems. This similar structure could be used to form complexes where gas molecules are allowed to interact with these iron-octavacant graphene systems. The study focuses on the structure of the system and the net magnetic moment for different gas molecules: O2, CO2 and CO. Rippling in the vacant graphene is enhanced through this interaction.

Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic unrestricted Hartree-Fock approach

NASA Astrophysics Data System (ADS)

de P. R. Moreira, Ibério; Dovesi, Roberto; Roetti, Carla; Saunders, Victor R.; Orlando, Roberto

2000-09-01

The ab initio periodic unrestricted Hartree-Fock method has been applied in the investigation of the ground-state structural, electronic, and magnetic properties of the rutile-type compounds MF2 (M=Mn, Fe, Co, and Ni). All electron Gaussian basis sets have been used. The systems turn out to be large band-gap antiferromagnetic insulators; the optimized geometrical parameters are in good agreement with experiment. The calculated most stable electronic state shows an antiferromagnetic order in agreement with that resulting from neutron scattering experiments. The magnetic coupling constants between nearest-neighbor magnetic ions along the [001], [111], and [100] (or [010]) directions have been calculated using several supercells. The resulting ab initio magnetic coupling constants are reasonably satisfactory when compared with available experimental data. The importance of the Jahn-Teller effect in FeF2 and CoF2 is also discussed.

Triphasic Tooling with Small Oriented Diamond Tip for Turning and Smoothing Lightweight Mirrors

NASA Technical Reports Server (NTRS)

Voronov, O. A.; Tompa, G. S.; Kear, B. H.; Veress, V.

2004-01-01

We are developing a new method for the growth of small diamond crystals at very high temperatures and pressures directly from a carbon melt. A prototype "Supercell" has been developed for this purpose. This system is capable of high rate crystal growth in relatively large working volumes. The resulting high quality diamond crystals will be incorporated into a triphasic diamond/titanium carbide/titanium composite tool, with an oriented diamond crystal at its tip. High pressure is needed to prevent degradation of diamond at high temperature, and to ensure the formation of a crack & composite structure. After grinding and polishing, the composite material will be joined to a steel holder, thus forming a diamond-tipped tool for turning and smoothing of a mirror surface. A properly oriented single-crystal diamond cuts and smoothes much better than a conventional polycrystalline diamond crystal. This is because the hardness depends on crystallographic orientation-the difference corresponds to 60-100 GPa on the Knoop scale. Our goal is to achieve surface roughness of about 1 nm, which will be accomplished by precision cutting and smoothing. The hardness of the functionally-graded diamond/titanium carbide/titanium composite tool varies from 100 GPa at its tip to 15 GPa at its base. Previous work has shown that the mass of machined material using an oriented-diamond tool is much larger than that for a standard diamond-metal composite tool.

The North Alabama Lightning Mapping Array: Recent Results and Future Prospects

NASA Technical Reports Server (NTRS)

Goodman, S. J.; Blakeslee, R.; Christian, H.; Boccippio, D.; Koshak, W.; Bailey, J.; Hall, J.; Bateman, M.; McCaul, E.; Buechler, D.

2002-01-01

The North Alabama Lightning Mapping Array became operational in November 2001 as a principal component of a severe weather test bed to infuse new science and technologies into the short-term forecasting of severe and hazardous weather and the warning decision-making process. The LMA project is a collaboration among NASA scientists, National Weather Service (NWS) weather forecast offices (WFOs), emergency managers, and other partners. The time rate-of-change of storm characteristics and life-cycle trending are accomplished in real-time through the second generation Lightning Imaging Sensor Data Applications Display (LISDAD II) system, initially developed in T997 through a collaboration among NASA/MSFC, MIT/Lincoln Lab and the Melbourne, FL WFO. LISDAD II is now a distributed decision support system with a JAVA-based display application that allows anyone, anywhere to track individual storm histories within the Tennessee Valley region of the southeastern U.S. Since the inauguration of the LMA there has been an abundance of severe weather. During 23-24 November 2001, a major tornado outbreak was monitored by LMA in its first data acquisition effort (36 tornadoes in Alabama). Since that time the LMA has collected a vast amount of data on hailstorms and damaging wind events, non-tornadic supercells, and ordinary non-severe thunderstorms. In this paper we provide an overview of LMA observations and discuss future prospects for improving the short-term forecasting of convective weather.

Hydrogen mobility in transition zone silicates

NASA Astrophysics Data System (ADS)

Caracas, R.; Panero, W. R.

2016-12-01

Hydrogen defects in mantle silicates adopt a variety of charge-balanced defects, including VMg''+2(H*), VSi''''+4(H*), and VSi'+(Mg+2H*). Constraining the defect mechanism experimentally can be quite difficult, as it relies almost entirely on vibrational spectroscopy whose interpretation can often be controversial. Here we use a computational alternative: we study the above-mentioned defect mechanisms using molecular dynamics simulations based on the density-functional theory, in the VASP implementation. We perform isokinetical NVT simulations over a 1500 - 2500K temperature range using supercells containing 16 equivalent formula units of Mg2SiO4. Our results show that temperature has a tremendous effect on mobility. H is significantly more mobile when incorporated as VMg''+2H* defects than as hydrogarnet defects and that VMg''+2H* defects are more mobile in wadsleyite than ringwoodite. This result is the opposite from the proton conductivity inferences of Yoshino et al. [2008] and Huang et al [2006], as well as the observed increase in electrical conductivity with depth through the transition zone [e.g. Kuvshinov et al, 2005; Olsen 1998]. Over the simulation time of several tens of picoseconds the H travel over several lattice sites. However, during its path it spends a considerable amount of time pinned in the defect sites. The lowest mobility is for the VSi''''+4(H*) defect, where the H atoms remain inside the octahedron from which they replaced the Si.

Raindrop fall velocities from an optical array probe and 2-D video disdrometer

NASA Astrophysics Data System (ADS)

Bringi, Viswanathan; Thurai, Merhala; Baumgardner, Darrel

2018-03-01

We report on fall speed measurements of raindrops in light-to-heavy rain events from two climatically different regimes (Greeley, Colorado, and Huntsville, Alabama) using the high-resolution (50 µm) Meteorological Particle Spectrometer (MPS) and a third-generation (170 µm resolution) 2-D video disdrometer (2DVD). To mitigate wind effects, especially for the small drops, both instruments were installed within a 2/3-scale Double Fence Intercomparison Reference (DFIR) enclosure. Two cases involved light-to-moderate wind speeds/gusts while the third case was a tornadic supercell and several squall lines that passed over the site with high wind speeds/gusts. As a proxy for turbulent intensity, maximum wind speeds from 10 m height at the instrumented site recorded every 3 s were differenced with the 5 min average wind speeds and then squared. The fall speeds vs. size from 0.1 to 2 and > 0.7 mm were derived from the MPS and the 2DVD, respectively. Consistency of fall speeds from the two instruments in the overlap region (0.7-2 mm) gave confidence in the data quality and processing methodologies. Our results indicate that under low turbulence, the mean fall speeds agree well with fits to the terminal velocity measured in the laboratory by Gunn and Kinzer from 100 µm up to precipitation sizes. The histograms of fall speeds for 0.5, 0.7, 1 and 1.5 mm sizes were examined in detail under the same conditions. The histogram shapes for the 1 and 1.5 mm sizes were symmetric and in good agreement between the two instruments with no evidence of skewness or of sub- or super-terminal fall speeds. The histograms of the smaller 0.5 and 0.7 mm drops from MPS, while generally symmetric, showed that occasional occurrences of sub- and super-terminal fall speeds could not be ruled out. In the supercell case, the very strong gusts and inferred high turbulence intensity caused a significant broadening of the fall speed distributions with negative skewness (for drops of 1.3, 2 and 3 mm). The mean fall speeds were also found to decrease nearly linearly with increasing turbulent intensity attaining values about 25-30 % less than the terminal velocity of Gunn-Kinzer, i.e., sub-terminal fall speeds.

The use of ZFP lossy floating point data compression in tornado-resolving thunderstorm simulations

NASA Astrophysics Data System (ADS)

Orf, L.

2017-12-01

In the field of atmospheric science, numerical models are used to produce forecasts of weather and climate and serve as virtual laboratories for scientists studying atmospheric phenomena. In both operational and research arenas, atmospheric simulations exploiting modern supercomputing hardware can produce a tremendous amount of data. During model execution, the transfer of floating point data from memory to the file system is often a significant bottleneck where I/O can dominate wallclock time. One way to reduce the I/O footprint is to compress the floating point data, which reduces amount of data saved to the file system. In this presentation we introduce LOFS, a file system developed specifically for use in three-dimensional numerical weather models that are run on massively parallel supercomputers. LOFS utilizes the core (in-memory buffered) HDF5 driver and includes compression options including ZFP, a lossy floating point data compression algorithm. ZFP offers several mechanisms for specifying the amount of lossy compression to be applied to floating point data, including the ability to specify the maximum absolute error allowed in each compressed 3D array. We explore different maximum error tolerances in a tornado-resolving supercell thunderstorm simulation for model variables including cloud and precipitation, temperature, wind velocity and vorticity magnitude. We find that average compression ratios exceeding 20:1 in scientifically interesting regions of the simulation domain produce visually identical results to uncompressed data in visualizations and plots. Since LOFS splits the model domain across many files, compression ratios for a given error tolerance can be compared across different locations within the model domain. We find that regions of high spatial variability (which tend to be where scientifically interesting things are occurring) show the lowest compression ratios, whereas regions of the domain with little spatial variability compress extremely well. We observe that the overhead for compressing data with ZFP is low, and that compressing data in memory reduces the amount of memory overhead needed to store the virtual files before they are flushed to disk.

Large-Scale Synthesis and Comprehensive Structure Study of δ-MnO 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Jue; Yu, Lei; Hu, Enyuan

Layered δ-MnO 2 (birnessites) are ubiquitous in nature and have also been reported to work as promising water oxidation catalysts or rechargeable alkali-ion battery cathodes when fabricated under appropriate conditions. Although tremendous effort has been spent on resolving the structure of natural/synthetic layered δ-MnO 2 in the last few decades, no conclusive result has been reached. In this Article, we report an environmentally friendly route to synthesizing homogeneous Cu-rich layered δ-MnO 2 nanoflowers in large scale. The local and average structure of synthetic Cu-rich layered δ-MnO 2 has been successfully resolved from combined Mn/Cu K-edge extended X-ray fine structure spectroscopymore » and X-ray and neutron total scattering analysis. It is found that appreciable amounts (~8%) of Mn vacancies are present in the MnO 2 layer and Cu 2+ occupies the interlayer sites above/below the vacant Mn sites. Effective hydrogen bonding among the interlayer water molecules and adjacent layer O ions has also been observed for the first time. These hydrogen bonds are found to play the key role in maintaining the intermediate and long-range stacking coherence of MnO 2 layers. Quantitative analysis of the turbostratic stacking disorder in this compound was achieved using a supercell approach coupled with anisotropic particle-size-effect modeling. Furthermore, the present method is expected to be generally applicable to the structural study of other technologically important nanomaterials.« less

From HADES to PARADISE—atomistic simulation of defects in minerals

NASA Astrophysics Data System (ADS)

Parker, Stephen C.; Cooke, David J.; Kerisit, Sebastien; Marmier, Arnaud S.; Taylor, Sarah L.; Taylor, Stuart N.

2004-07-01

The development of the HADES code by Michael Norgett in the 1970s enabled, for the first time, the routine simulation of point defects in inorganic solids at the atomic scale. Using examples from current research we illustrate how the scope and applications of atomistic simulations have widened with time and yet still follow an approach readily identifiable with this early work. Firstly we discuss the use of the Mott-Littleton methodology to study the segregation of various isovalent cations to the (00.1) and (01.2) surfaces of haematite (agr-Fe2O3). The results show that the size of the impurities has a considerable effect on the magnitude of the segregation energy. We then extend these simulations to investigate the effect of the concentration of the impurities at the surface on the segregation process using a supercell approach. We consider next the effect of segregation to stepped surfaces illustrating this with recent work on segregation of La3+ to CaF2 surfaces, which show enhanced segregation to step edges. We discuss next the application of lattice dynamics to modelling point defects in complex oxide materials by applying this to the study of hydrogen incorporation into bgr-Mg2SiO4. Finally our attention is turned to a method for considering the surface energy of physically defective surfaces and we illustrate its approach by considering the low index surfaces of agr-Al2O3.

Large-Scale Synthesis and Comprehensive Structure Study of δ-MnO 2

DOE PAGES

Liu, Jue; Yu, Lei; Hu, Enyuan; ...

2018-05-30

Layered δ-MnO 2 (birnessites) are ubiquitous in nature and have also been reported to work as promising water oxidation catalysts or rechargeable alkali-ion battery cathodes when fabricated under appropriate conditions. Although tremendous effort has been spent on resolving the structure of natural/synthetic layered δ-MnO 2 in the last few decades, no conclusive result has been reached. In this Article, we report an environmentally friendly route to synthesizing homogeneous Cu-rich layered δ-MnO 2 nanoflowers in large scale. The local and average structure of synthetic Cu-rich layered δ-MnO 2 has been successfully resolved from combined Mn/Cu K-edge extended X-ray fine structure spectroscopymore » and X-ray and neutron total scattering analysis. It is found that appreciable amounts (~8%) of Mn vacancies are present in the MnO 2 layer and Cu 2+ occupies the interlayer sites above/below the vacant Mn sites. Effective hydrogen bonding among the interlayer water molecules and adjacent layer O ions has also been observed for the first time. These hydrogen bonds are found to play the key role in maintaining the intermediate and long-range stacking coherence of MnO 2 layers. Quantitative analysis of the turbostratic stacking disorder in this compound was achieved using a supercell approach coupled with anisotropic particle-size-effect modeling. Furthermore, the present method is expected to be generally applicable to the structural study of other technologically important nanomaterials.« less

The NASA GPM Iowa Flood Studies Experiment

NASA Astrophysics Data System (ADS)

Petersen, W. A.; Krajewski, W. F.; Peters-Lidard, C. D.; Rutledge, S. A.; Wolff, D. B.

2013-12-01

The overarching objective of NASA Global Precipitation Measurement Mission (GPM) integrated hydrologic ground validation (GV) is to provide a better understanding of the strengths and limitations of the satellite products, in the context of hydrologic applications. Accordingly, the NASA GPM GV program recently completed the first of several hydrology-oriented field efforts: the Iowa Flood Studies (IFloodS) experiment. IFloodS was conducted in central Iowa during the months of April-June, 2013. IFloodS science objectives focused on: a) The collection of reference multi-parameter radar, rain gauge, disdrometer, soil moisture, and hydrologic network measurements to quantify the physical character and space/time variability of rain (e.g., rates, drop size distributions, processes), land surface- state and hydrologic response; b) Application of the ground reference measurements to assessment of satellite-based rainfall estimation uncertainties; c) Propagation of both ground and satellite rainfall estimation uncertainties in coupled hydrologic prediction models to assess impacts on predictive skill; and d) Evaluation of rainfall properties such as rate and accumulation relative to basin hydrologic characteristics in modeled flood genesis. IFloodS observational objectives were achieved via deployments of the NASA NPOL S-band and D3R Ka/Ku-band dual-polarimetric radars (operating in coordinated scanning modes), four University of Iowa X-band dual-polarimetric radars, four Micro Rain Radars, a network of 25 paired rain gauge platforms with attendant soil moisture and temperature probes, a network of six 2D Video and 14 Parsivel disdrometers, and 15 USDA-ARS rain gauge and soil-moisture stations (collaboration with the USDA-ARS and NASA Soil Moisture Active-Passive mission). The aforementioned platforms complemented existing operational WSR-88D S-band polarimetric radar, USGS streamflow, and Iowa Flood Center-affiliated stream monitoring and rainfall measurements. Coincident low-earth orbiter microwave, geostationary infrared, and derived satellite-algorithm rainfall products were also archived during the experiment. Twice daily NASA Unified Weather Research and Forecasting model simulations were conducted to provide weather forecast guidance and a coupled atmospheric/land-surface model simulation benchmark. During the experiment the IFloodS observational domain experienced heavy rainfall (> 250-300 mm) and significant flooding. Deployed observational assets, especially the research radars performed well throughout the experiment, sampling a broad range of precipitation system types including multi-day mixtures of rain and snow, warm-season mesoscale convective systems, and supercell thunderstorms. The variety of regimes and large rain accumulations sampled creates a rich source of data for testing both satellite products and coupled atmospheric, land system, and hydrologic models. In this study we will provide an overview of the IFloodS experiment, datasets, and preliminary observational results.

Pressure-induced phase transitions and templating effect in three-dimensional organic-inorganic hybrid perovskites

NASA Astrophysics Data System (ADS)

Lee, Yongjae; Mitzi, David; Barnes, Paris; Vogt, Thomas

2003-07-01

Pressure-induced structural changes of conducting halide perovskites (CH3NH3)SnI3, (CH3NH3)0.5(NH2CH=NH2)0.5SnI3, and (NH2CH=NH2)SnI3, have been investigated using synchrotron x-ray powder diffraction. In contrast to low-temperature structural changes, no evidence of an increased ordering of the organic cations was observed under pressure. Instead, increase in pressure results first in a ReO3-type doubling of the primitive cubic unit cell, followed by a symmetry distortion, and a subsequent amorphization above 4 GPa. This process is reversible and points towards a pressure-induced templating role of the organic cation. Bulk compressions are continuous across the phase boundaries. The compressibilities identify these hybrids as the most compressible perovskite system ever reported. However, the Sn-I bond compressibility in (CH3NH3)SnI3 shows a discontinuity within the supercell phase. This is possibly due to an electronic localization.

Magnesium acceptor in gallium nitride. II. Koopmans-tuned Heyd-Scuseria-Ernzerhof hybrid functional calculations of its dual nature and optical properties

NASA Astrophysics Data System (ADS)

Demchenko, D. O.; Diallo, I. C.; Reshchikov, M. A.

2018-05-01

The problem of magnesium acceptor in gallium nitride is that experimental photoluminescence measurements clearly reveal a shallow defect state, while most theoretical predictions favor a localized polaronic defect state. To resolve this contradiction, we calculate properties of magnesium acceptor using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional, tuned to fulfill the generalized Koopmans condition. We test Koopmans tuning of HSE for defect calculations in GaN using two contrasting test cases: a deep state of gallium vacancy and a shallow state of magnesium acceptor. The obtained parametrization of HSE allows calculations of optical properties of acceptors using neutral defect-state eigenvalues, without relying on corrections due to charged defects in periodic supercells. Optical transitions and vibrational properties of M gGa defect are analyzed to bring the dual (shallow and deep) nature of this defect into accord with experimental photoluminescence measurements of the ultraviolet band in Mg-doped GaN samples.

Proximity to a ferroelectric instability in Ba1-xCaxZrO3

NASA Astrophysics Data System (ADS)

Kim, H. S.; Christen, H. M.; Biegalski, M. D.; Singh, D. J.

2010-09-01

Ferroelectricity in ABO3 perovskites driven by A-site disorder is seen as a powerful approach toward lead-free piezoelectrics and ferroelectrics as well as to forming multiferroic compounds. Here we investigate the Ba1-xCaxZrO3 solid solution by structural and dielectric measurements on pulsed laser deposition grown films and by first principles calculations. Films on SrRuO3-coated SrTiO3 substrates are studied for x between 0 and 0.44. Despite the expectation that the Ca-ions assume off-center positions in the perovskite lattice, dielectric measurements show no evidence for ferroelectricity. This behavior is explained by first principles supercell calculations that show ferroelectricity at expanded volume but a rapid suppression thereof as the volume is reduced, thus indicating that our paraelectric Ba1-xCaxZrO3 films are close to a ferroelectric instability. These results demonstrate the important interplay between unit cell volume and ferroelectricity arising from off-centered ions.

First-principles study of the structure properties of Al(111)/6H-SiC(0001) interfaces

NASA Astrophysics Data System (ADS)

Wu, Qingjie; Xie, Jingpei; Wang, Changqing; Li, Liben; Wang, Aiqin; Mao, Aixia

2018-04-01

This paper presents a systematic study on the energetic and electronic structure of the Al(111)/6H-SiC(0001) interfaces by using first-principles calculation with density functional theory (DFT). There are all three situations for no-vacuum layer of Al/SiC superlattics, and two cases of C-terminated and Si-terminated interfaces are compared and analyzed. Through the density of states analysis, the initial information of interface combination is obtained. Then the supercells are stretched vertically along the z-axis, and the fracture of the interface is obtained, and it is pointed out that C-terminated SiC and Al interfaces have a better binding property. And, the fracture positions of C-terminated and Si-terminated interfaces are different in the process of stretching. Then, the distance variation in the process of stretching, the charge density differences, and the distribution of the electrons near the interface are analyzed. Al these work makes the specific reasons for the interface fracture are obtained at last.

Concentric waves and short-period oscillations observed in the ionosphere after the 2013 Moore EF5 tornado

NASA Astrophysics Data System (ADS)

Nishioka, Michi; Tsugawa, Takuya; Kubota, Minoru; Ishii, Mamoru

2013-11-01

We detected clear concentric waves and short-period oscillations in the ionosphere after an Enhanced Fujita scale (EF)5 tornado hit Moore, Oklahoma, U.S., on 20 May 2013 using dense wide-coverage ionospheric total electron content (TEC) observations in North America. These concentric waves were nondispersive, with a horizontal wavelength of ~120 km and a period of ~13 min. They were observed for more than 7 h throughout North America. TEC oscillations with a period of ~4 min were also observed to the south of Moore for more than 8 h. A comparison between the TEC observations and infrared cloud image from the GOES satellite indicates that the concentric waves and short-period oscillations are caused by supercell-induced atmospheric gravity waves and acoustic resonances, respectively. This observational result provides the first clear evidence of a severe meteorological event causing atmospheric waves propagating upward in the upper atmosphere and reaching the ionosphere.

AAuAl (A = Ca, Sc, and Ti): Peierls Distortion, Atomic Coloring, and Structural Competition

DOE PAGES

Pham, Joyce; Miller, Gordon J.

2018-04-02

Using density functional theory, the crystal structure variation of AAuAl (A = Ca, Sc, and Ti) from orthorhombic Co 2Si-type to distorted hexagonal Fe 2P-type and then Ni 2In-type structures is shown to correlate with their electronic structures and valence electron counts, sizes of the active metals A, and site preferences for Au and Al atoms, which are arranged to maximize Au–Al nearest neighbor contacts. An evaluation of chemical pressure imposed by the varying A metals using total energy vs volume calculations indicates that larger unit cell volumes favor the orthorhombic structure, whereas smaller volumes favor the hexagonal structures. Themore » electronic origin of the Mg 2Ga-type crystal structure of ScAuAl, refined as a distorted Fe 2P-type supercell doubled along the c-axis, indicates a Peierls-type distortion mechanism of the Au chains along the c-axis.« less

Theoretical approach to embed nanocrystallites into a bulk crystalline matrix and the embedding influence on the electronic band structure and optical properties of the resulting heterostructures

NASA Astrophysics Data System (ADS)

Balagan, Semyon A.; Nazarov, Vladimir U.; Shevlyagin, Alexander V.; Goroshko, Dmitrii L.; Galkin, Nikolay G.

2018-06-01

We develop an approach and present results of the combined molecular dynamics and density functional theory calculations of the structural and optical properties of the nanometer-sized crystallites embedded in a bulk crystalline matrix. The method is designed and implemented for both compatible and incompatible lattices of the nanocrystallite (NC) and the host matrix, when determining the NC optimal orientation relative to the matrix constitutes a challenging problem. We suggest and substantiate an expression for the cost function of the search algorithm, which is the energy per supercell generalized for varying number of atoms in the latter. The epitaxial relationships at the Si/NC interfaces and the optical properties are obtained and found to be in a reasonable agreement with experimental data. Dielectric functions show significant sensitivity to the NC’s orientation relative to the matrix at energies below 0.5 eV.

Finite-size correction scheme for supercell calculations in Dirac-point two-dimensional materials.

PubMed

Rocha, C G; Rocha, A R; Venezuela, P; Garcia, J H; Ferreira, M S

2018-06-19

Modern electronic structure calculations are predominantly implemented within the super cell representation in which unit cells are periodically arranged in space. Even in the case of non-crystalline materials, defect-embedded unit cells are commonly used to describe doped structures. However, this type of computation becomes prohibitively demanding when convergence rates are sufficiently slow and may require calculations with very large unit cells. Here we show that a hitherto unexplored feature displayed by several 2D materials may be used to achieve convergence in formation- and adsorption-energy calculations with relatively small unit-cell sizes. The generality of our method is illustrated with Density Functional Theory calculations for different 2D hosts doped with different impurities, all of which providing accuracy levels that would otherwise require enormously large unit cells. This approach provides an efficient route to calculating the physical properties of 2D systems in general but is particularly suitable for Dirac-point materials doped with impurities that break their sublattice symmetry.

Ab-initio molecular dynamics in electric fields via Wannier functions: Dielectric properties of liquid water.

NASA Astrophysics Data System (ADS)

Sharma, Manu; Resta, Raffaele; Car, Roberto

2004-03-01

We have implemented a modified Car-Parrinello molecular dynamics scheme in which maximally localized Wannier functions, instead of delocalized Bloch orbitals, are used to represent ``on the fly'' the electronic wavefunction of an insulating system. Within our scheme, we account for the effects of a finite homogeneous field applied to the simulation cell; we then use the ideas of the modern theory of polarization to investigate the system's response. The dielectric response (linear and nonlinear) of a given material is thus directly accessible at a reasonable computational cost. We have performed a thorough study of the behavior of a computational sample of liquid water under the effect of an electric field. We used norm-conserving pseudopotentials, the PBE exchange-correlation potential, and supercell containing water 64 molecules. Besides providing the static response of the liquid at a given temperature, our simulations yield microscopic insight into features wich are not easily measured in experiments, particularly regarding relaxation phenomena.

The ab initio Calculation of Electric Field Gradient at the Site of P Impurity in α-Al3O2

NASA Astrophysics Data System (ADS)

Zhang, Qiao-Li; Yuan, Da-Qing; Zhang, Huan-Qiao; Fan, Ping; Zuo, Yi; Zheng, Yong-Nan; Masuta, K.; Fukuda, M.; Mihara, M.; Minamisono, T.; Kitagawa, A.; Zhu, Sheng-Yun

2012-09-01

An ab initio calculation of the electric-field gradient (EFG) at the site of a phosphorous impurity substituting an Al atom in α-Al2O3 is carried out using the WIEN2k code with the full-potential linearized augmented plane wave plus local orbital method (LAPW+lo) in the frame of density functional theory. The atomic lattice relaxations caused by the implanted impurities were calculated for two different charged states to well describe the electronic structure of the doped system. The EFG at the site of the phosphorous impurity in the charged supercell calculated with the exchange-correlation potential of the Wu-Cohen generalized gradient approximation (WC-GGA) is 0.573 × 1021 V/m2. Then, the nuclear quadrupole moment of the I = 3 state in 28P is deduced to be 137 mb from the quadrupole interaction frequency of 190 kHz measured recently by the β-NQR method.

Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites

NASA Astrophysics Data System (ADS)

Bokdam, Menno; Lahnsteiner, Jonathan; Ramberger, Benjamin; Schäfer, Tobias; Kresse, Georg

2017-10-01

Which density functional is the "best" for structure simulations of a particular material? A concise, first principles, approach to answer this question is presented. The random phase approximation (RPA)—an accurate many body theory—is used to evaluate various density functionals. To demonstrate and verify the method, we apply it to the hybrid perovskite MAPbI3 , a promising new solar cell material. The evaluation is done by first creating finite temperature ensembles for small supercells using RPA molecular dynamics, and then evaluating the variance between the RPA and various approximate density functionals for these ensembles. We find that, contrary to recent suggestions, van der Waals functionals do not improve the description of the material, whereas hybrid functionals and the strongly constrained appropriately normed (SCAN) density functional yield very good agreement with the RPA. Finally, our study shows that in the room temperature tetragonal phase of MAPbI3 , the molecules are preferentially parallel to the shorter lattice vectors but reorientation on ps time scales is still possible.

Theoretical approach to embed nanocrystallites into a bulk crystalline matrix and the embedding influence on the electronic band structure and optical properties of the resulting heterostructures.

PubMed

Balagan, Semyon Anatolyevich; Nazarov, Vladimir U; Shevlyagin, Alexander Vladimirovich; Goroshko, Dmitrii L; Galkin, N G

2018-05-03

We develop an approach and present results of the combined molecular dynamics and density functional theory calculations of the structural and optical properties of the nanometer-sized crystallites embedded in a bulk crystalline matrix. The method is designed and implemented for both compatible and incompatible lattices of the nanocrystallite (NC) and the host matrix, when determining the NC optimal orientation relative to the matrix constitutes a challenging problem. We suggest and substantiate an expression for the cost function of the search algorithm, which is the energy per supercell generalized for varying number of atoms in the latter. The epitaxial relationships at the Si/NC interfaces and the optical properties are obtained and found to be in a reasonable agreement with experimental data. Dielectric functions show significant sensitivity to the NC's orientation relative to the matrix at energies below 0.5 eV. © 2018 IOP Publishing Ltd.

Chemical trends of Schottky barrier behavior on monolayer hexagonal B, Al, and Ga nitrides

NASA Astrophysics Data System (ADS)

Lu, Haichang; Guo, Yuzheng; Robertson, John

2016-08-01

The Schottky Barrier Heights (SBH) of metal layers on top of monolayer hexagonal X-nitrides (X = B, Al, Ga, and h-XN) are calculated using supercells and density functional theory so as to understand the chemical trends of contact formation on graphene and the 2D layered semiconductors such as the transition metal dichalcogenides. The Fermi level pinning factor S of SBHs on h-BN is calculated to be nearly 1, indicating no pinning. For h-AlN and h-GaN, the calculated pinning factor is about 0.63, less than for h-BN. We attribute this to the formation of stronger, chemisorptive bonds between the nitrides and the contact metal layer. Generally, the h-BN layer remains in a planar sp2 geometry and has weak physisorptive bonds to the metals, whereas h-AlN and h-GaN buckle out of their planar geometry which enables them to form the chemisorptive bonds to the metals.

AAuAl (A = Ca, Sc, and Ti): Peierls Distortion, Atomic Coloring, and Structural Competition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pham, Joyce; Miller, Gordon J.

Using density functional theory, the crystal structure variation of AAuAl (A = Ca, Sc, and Ti) from orthorhombic Co 2Si-type to distorted hexagonal Fe 2P-type and then Ni 2In-type structures is shown to correlate with their electronic structures and valence electron counts, sizes of the active metals A, and site preferences for Au and Al atoms, which are arranged to maximize Au–Al nearest neighbor contacts. An evaluation of chemical pressure imposed by the varying A metals using total energy vs volume calculations indicates that larger unit cell volumes favor the orthorhombic structure, whereas smaller volumes favor the hexagonal structures. Themore » electronic origin of the Mg 2Ga-type crystal structure of ScAuAl, refined as a distorted Fe 2P-type supercell doubled along the c-axis, indicates a Peierls-type distortion mechanism of the Au chains along the c-axis.« less

Electronic and Magnetic Properties of Ni-Doped Zinc-Blende ZnO: A First-Principles Study.

PubMed

Xue, Suqin; Zhang, Fuchun; Zhang, Shuili; Wang, Xiaoyang; Shao, Tingting

2018-04-26

The electronic structure, band structure, density of state, and magnetic properties of Ni-doped zinc-blende (ZB) ZnO are studied by using the first-principles method based on the spin-polarized density-functional theory. The calculated results show that Ni atoms can induce a stable ferromagnetic (FM) ground state in Ni-doped ZB ZnO. The magnetic moments mainly originate from the unpaired Ni 3 d orbitals, and the O 2 p orbitals contribute a little to the magnetic moments. The magnetic moment of a supercell including a single Ni atom is 0.79 μ B . The electronic structure shows that Ni-doped ZB ZnO is a half-metallic FM material. The strong spin-orbit coupling appears near the Fermi level and shows obvious asymmetry for spin-up and spin-down density of state, which indicates a significant hybrid effects from the Ni 3 d and O 2 p states. However, the coupling of the anti-ferromagnetic (AFM) state show metallic characteristic, the spin-up and spin-down energy levels pass through the Fermi surface. The magnetic moment of a single Ni atom is 0.74 μ B . Moreover, the results show that the Ni 3 d and O 2 p states have a strong p - d hybridization effect near the Fermi level and obtain a high stability. The above theoretical results demonstrate that Ni-doped zinc blende ZnO can be considered as a potential half-metal FM material and dilute magnetic semiconductors.

Efficient implementation of core-excitation Bethe-Salpeter equation calculations

NASA Astrophysics Data System (ADS)

Gilmore, K.; Vinson, John; Shirley, E. L.; Prendergast, D.; Pemmaraju, C. D.; Kas, J. J.; Vila, F. D.; Rehr, J. J.

2015-12-01

We present an efficient implementation of the Bethe-Salpeter equation (BSE) method for obtaining core-level spectra including X-ray absorption (XAS), X-ray emission (XES), and both resonant and non-resonant inelastic X-ray scattering spectra (N/RIXS). Calculations are based on density functional theory (DFT) electronic structures generated either by ABINIT or QuantumESPRESSO, both plane-wave basis, pseudopotential codes. This electronic structure is improved through the inclusion of a GW self energy. The projector augmented wave technique is used to evaluate transition matrix elements between core-level and band states. Final two-particle scattering states are obtained with the NIST core-level BSE solver (NBSE). We have previously reported this implementation, which we refer to as OCEAN (Obtaining Core Excitations from Ab initio electronic structure and NBSE) (Vinson et al., 2011). Here, we present additional efficiencies that enable us to evaluate spectra for systems ten times larger than previously possible; containing up to a few thousand electrons. These improvements include the implementation of optimal basis functions that reduce the cost of the initial DFT calculations, more complete parallelization of the screening calculation and of the action of the BSE Hamiltonian, and various memory reductions. Scaling is demonstrated on supercells of SrTiO3 and example spectra for the organic light emitting molecule Tris-(8-hydroxyquinoline)aluminum (Alq3) are presented. The ability to perform large-scale spectral calculations is particularly advantageous for investigating dilute or non-periodic systems such as doped materials, amorphous systems, or complex nano-structures.

Ab initio simulation of elastic and mechanical properties of Zn- and Mg-doped hydroxyapatite (HAP).

PubMed

Aryal, Sitaram; Matsunaga, Katsuyuki; Ching, Wai-Yim

2015-07-01

Hydroxyapatite (HAP) is an important bioceramic which constitutes the mineral components of bones and hard tissues in mammals. It is bioactive and used as bioceramic coatings for metallic implants and bone fillers. HAP readily absorbs a large amount of impurities. Knowledge on the elastic and mechanical properties of impurity-doped HAP is a subject of great importance to its potential for biomedical applications. Zn and Mg are the most common divalent cations HAP absorbs. Using density function theory based ab initio methods, we have carried out a large number of ab initio calculations to obtain the bulk elastic and mechanical properties of HAP with Zn or Mg doped in different concentration at the Ca1 and Ca2 sites using large 352-atom supercells. Detailed information on their dependece on the concetraion of the substitued impurity is obtained. Our results show that Mg enhances overall elastic and bulk mechanical properties whereas Zn tends to degrade except at low concentrations. At a higher concentration, the mechanical properties of Zn and Mg doped HAP also depend significantly on impurity distribution between the Ca1 and Ca2 sites. There is a strong evidence that Zn prefers Ca2 site for substituion whereas Mg has no such preference. These results imply that proper control of dopant concentration and their site preference must carefully considered in using doped HAP for specific biomedical applications. Copyright © 2015 Elsevier Ltd. All rights reserved.

Ab initio theory of spin-orbit coupling for quantum bits in diamond exhibiting dynamic Jahn-Teller effect

NASA Astrophysics Data System (ADS)

Gali, Adam; Thiering, Gergő

Dopants in solids are promising candidates for implementations of quantum bits for quantum computing. In particular, the high-spin negatively charged nitrogen-vacancy defect (NV) in diamond has become a leading contender in solid-state quantum information processing. The initialization and readout of the spin is based on the spin-selective decay of the photo-excited electron to the ground state which is mediated by spin-orbit coupling between excited states states and phonons. Generally, the spin-orbit coupling plays a crucial role in the optical spinpolarization and readout of NV quantum bit (qubit) and alike. Strong electron-phonon coupling in dynamic Jahn-Teller (DJT) systems can substantially influence the effective strength of spin-orbit coupling. Here we show by ab initio supercell density functional theory (DFT) calculations that the intrinsic spin-orbit coupling is strongly damped by DJT effect in the triplet excited state that has a consequence on the rate of non-radiative decay. This theory is applied to the ground state of silicon-vacancy (SiV) and germanium-vacancy (GeV) centers in their negatively charged state that can also act like qubits. We show that the intrinsic spin-orbit coupling in SiV and GeV centers is in the 100 GHz region, in contrast to the NV center of 10 GHz region. Our results provide deep insight in the nature of SiV and GeV qubits in diamond. EU FP7 DIADEMS project (Contract No. 611143).

Dynamics and Structure of Point Defects in Forsterite: ab initio calculations

NASA Astrophysics Data System (ADS)

Churakov, S.; Khisina, N.; Urusov, V.; Wirth, R.

2001-12-01

OH-bearing fluid inclusions in Fo92 forsterite samples from peridotite nodule 9206 (Udachnaja kimberlite pipe)[1] were documented recently based on TEM and IR studies. The Fourier transform of diffraction pattern from the inclusions exhibited a pattern, which is interpreted as ordered planar (2H)xMg defects. In this study the structure and dynamics of protons associated with Mg(1), Mg(2) vacancies and interstitial polyhedrons ordered in a (100) plane corresponding to double unite cell periodicity of the forsterite lattice has been investigated by ab initio quantum mechanic calculations. Static structure optimizations and ab-initio molecular dynamics (MD) simulations have been performed using the CPMD density functional code[2]. The calculations were accomplished with the BLYP-functional utilizing the generalized gradient approximation. Non-local Goedecker-type pseudopotentials[3] have been applied to account for core electrons. Valence electron orbitals were approximated by plane wave expansion up to 70 Ry energy cutoff. The energy of static structures was sampled on 2x2x2 Monkhorst-Pack mesh[4]. During the structure relaxation parameters of an orthorhombic 2x1x2 supercell contaning 116 atoms corresponding to Mg28Si16O64H8 hydrous olivine was fixed at experimental values of a=9.524Å b=10.225Å and c=11.988Å relative to the Pbnm space group. Series of NVT-MD calculations were performed at 1000 K on 2x1x1 supercell with 58 atoms using four chain Nose thermostat. Randomly disturbed optimized structures were used as initial configuration for MD runs. The 1ps system equilibration is followed by trajectory production over 5 ps interval. A point energy sampling was applied in all MD calculations. A series of geometry optimizations, starting with various initial position of protons in Mg(1), Mg(2) and interstitial sites were carried out to obtain a structure with the lowest lattice energy. It was found that structures with protons completely located within the M1-polyhedron vacancies have lower energies then any other associated with M2 and interstitial polyhedrons. For protons associated with vacancies several configurations with small energy difference have been found. These configurations suggest a possible binding of the protons to O1, O2 and O3 sites including the formation of water-like HOH complexes. The MD simulations shows that protons can move easily within the vacant polyhedron to form covalent OH bonds at various oxygen sites. The protons initially located in interstitial positions of fosterite lattice were found to migrate in vacant polyhedra. References [1] Khisina, N.R. & Wirth, R. (2001): Hydrous olivine (Mg,Fe)2-xvxSiO4H2x - a new DHMS phase of variable composition observed as nanometer-size precipitation in mantle olivine. PCM, submitted [2] Hutter J. et al.: CPMD v. 4.0, MPI fuer Festkoerperforschung and IBM Zuerich Research Laboratory 1995-2000 [3] Goedecker S., Teter M. and Hutter J. (1996) Separable dual-space Gaussian pseudopotentials. Phys.Rev. B, 54(3) 1703-1710 [4] Monkhorst H.J. and Pack D. 1975 Special points for Brellouin-zone intagration. Phys. Rev B,13,5188-5192

Implementation of a gust front head collapse scheme in the WRF numerical model

NASA Astrophysics Data System (ADS)

Lompar, Miloš; Ćurić, Mladjen; Romanic, Djordje

2018-05-01

Gust fronts are thunderstorm-related phenomena usually associated with severe winds which are of great importance in theoretical meteorology, weather forecasting, cloud dynamics and precipitation, and wind engineering. An important feature of gust fronts demonstrated through both theoretical and observational studies is the periodic collapse and rebuild of the gust front head. This cyclic behavior of gust fronts results in periodic forcing of vertical velocity ahead of the parent thunderstorm, which consequently influences the storm dynamics and microphysics. This paper introduces the first gust front pulsation parameterization scheme in the WRF-ARW model (Weather Research and Forecasting-Advanced Research WRF). The influence of this new scheme on model performances is tested through investigation of the characteristics of an idealized supercell cumulonimbus cloud, as well as studying a real case of thunderstorms above the United Arab Emirates. In the ideal case, WRF with the gust front scheme produced more precipitation and showed different time evolution of mixing ratios of cloud water and rain, whereas the mixing ratios of ice and graupel are almost unchanged when compared to the default WRF run without the parameterization of gust front pulsation. The included parameterization did not disturb the general characteristics of thunderstorm cloud, such as the location of updraft and downdrafts, and the overall shape of the cloud. New cloud cells in front of the parent thunderstorm are also evident in both ideal and real cases due to the included forcing of vertical velocity caused by the periodic collapse of the gust front head. Despite some differences between the two WRF simulations and satellite observations, the inclusion of the gust front parameterization scheme produced more cumuliform clouds and seem to match better with real observations. Both WRF simulations gave poor results when it comes to matching the maximum composite radar reflectivity from radar measurement. Similar to the ideal case, WRF model with the gust front scheme gave more precipitation than the default WRF run. In particular, the gust front scheme increased the area characterized with light precipitation and diminished the development of very localized and intense precipitation.

Molecular simulations and experimental studies of zeolites

NASA Astrophysics Data System (ADS)

Moloy, Eric C.

Zeolites are microporous aluminosilicate tetrahedral framework materials that have symmetric cages and channels with open-diameters between 0.2 and 2.0 nm. Zeolites are used extensively in the petrochemical industries for both their microporosity and their catalytic properties. The role of water is paramount to the formation, structure, and stability of these materials. Zeolites frequently have extra-framework cations, and as a result, are important ion-exchange materials. Zeolites also play important roles as molecular sieves and catalysts. For all that is known about zeolites, much remains a mystery. How, for example, can the well established metastability of these structures be explained? What is the role of water with respect to the formation, stabilization, and dynamical properties? This dissertation addresses these questions mainly from a modeling perspective, but also with some experimental work as well. The first discussion addresses a special class of zeolites: pure-silica zeolites. Experimental enthalpy of formation data are combined with molecular modeling to address zeolitic metastability. Molecular modeling is used to calculate internal surface areas, and a linear relationship between formation enthalpy and internal surface areas is clearly established, producing an internal surface energy of approximately 93 mJ/m2. Nitrate bearing sodalite and cancrinite have formed under the caustic chemical conditions of some nuclear waste processing centers in the United States. These phases have fouled expensive process equipment, and are the primary constituents of the resilient heels in the bottom of storage tanks. Molecular modeling, including molecular mechanics, molecular dynamics, and density functional theory, is used to simulate these materials with respect to structure and dynamical properties. Some new, very interesting results are extracted from the simulation of anhydrous Na6[Si6Al 6O24] sodalite---most importantly, the identification of two distinct oxygen sites (rather than one), and formation of a new supercell. New calorimetric measurements of enthalpy are used to examine the energetics of the hydrosodalite family of zeolites---specifically, formation enthalpies and hydration energies. Finally, force-field computational methods begin the examination of water in terms of energetics, structure, and radionuclide containment and diffusion.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Qian; Fan, Jiwen; Hagos, Samson M.

Understanding of critical processes that contribute to the organization of mesoscale convective systems is important for accurate weather forecast and climate prediction. In this study, we investigate the effects of wind shear at different vertical levels on the organization and properties of cloud systems using the Weather Research & Forecasting (WRF) model with a spectral-bin microphysical scheme. The sensitivity experiments are performed by increasing wind shear at the lower (0-5 km), middle (5-10 km), upper (> 10 km) and the entire troposphere, respectively, based on a control run for a mesoscale convective system (MCS) with weak wind shear. We findmore » that increasing wind shear at the both lower and middle vertical levels reduces the domain-accumulated precipitation and the occurrence of heavy rain, while increasing wind shear at the upper levels changes little on precipitation. Although increasing wind shear at the lower-levels is favorable for a more organized quasi-line system which leads to enlarged updraft core area, and enhanced updraft velocities and vertical mass fluxes, the precipitation is still reduced by 18.6% compared with the control run due to stronger rain evaporation induced by the low-level wind shear. Strong wind shear in the middle levels only produces a strong super-cell over a narrow area, leading to 67.3% reduction of precipitation over the domain. By increasing wind shear at the upper levels only, the organization of the convection is not changed much, but the increased cloudiness at the upper-levels leads to stronger surface cooling and then stabilizes the atmosphere and weakens the convection. When strong wind shear exists over the entire vertical profile, a deep dry layer (2-9 km) is produced and convection is severely suppressed. There are fewer very-high (cloud top height (CTH) > 15 km) and very-deep (cloud thickness > 15 km) clouds, and the precipitation is only about 11.8% of the control run. The changes in cloud microphysical properties further explain the reduction of surface rain by strong wind shear especially at the lower- and middle-levels. The insights obtained from this study help us better understand the cloud system organization and provide foundation for better parameterizing organized MCS.« less

Severe Weather Environments in Atmospheric Reanalyses

NASA Astrophysics Data System (ADS)

King, A. T.; Kennedy, A. D.

2017-12-01

Atmospheric reanalyses combine historical observation data using a fixed assimilation scheme to achieve a dynamically coherent representation of the atmosphere. How well these reanalyses represent severe weather environments via proxies is poorly defined. To quantify the performance of reanalyses, a database of proximity soundings near severe storms from the Rapid Update Cycle 2 (RUC-2) model will be compared to a suite of reanalyses including: North American Reanalysis (NARR), European Interim Reanalysis (ERA-Interim), 2nd Modern-Era Retrospective Reanalysis for Research and Applications (MERRA-2), Japanese 55-year Reanalysis (JRA-55), 20th Century Reanalysis (20CR), and Climate Forecast System Reanalysis (CFSR). A variety of severe weather parameters will be calculated from these soundings including: convective available potential energy (CAPE), storm relative helicity (SRH), supercell composite parameter (SCP), and significant tornado parameter (STP). These soundings will be generated using the SHARPpy python module, which is an open source tool used to calculate severe weather parameters. Preliminary results indicate that the NARR and JRA55 are significantly more skilled at producing accurate severe weather environments than the other reanalyses. The primary difference between these two reanalyses and the remaining reanalyses is a significant negative bias for thermodynamic parameters. To facilitate climatological studies, the scope of work will be expanded to compute these parameters for the entire domain and duration of select renalyses. Preliminary results from this effort will be presented and compared to observations at select locations. This dataset will be made pubically available to the larger scientific community, and details of this product will be provided.

Puzzling Intergrowth in Cerium Nitridophosphate Unraveled by Joint Venture of Aberration-Corrected Scanning Transmission Electron Microscopy and Synchrotron Diffraction.

PubMed

Kloß, Simon D; Neudert, Lukas; Döblinger, Markus; Nentwig, Markus; Oeckler, Oliver; Schnick, Wolfgang

2017-09-13

Thorough investigation of nitridophosphates has rapidly accelerated through development of new synthesis strategies. Here we used the recently developed high-pressure metathesis to prepare the first rare-earth metal nitridophosphate, Ce 4 Li 3 P 18 N 35 , with a high degree of condensation >1/2. Ce 4 Li 3 P 18 N 35 consists of an unprecedented hexagonal framework of PN 4 tetrahedra and exhibits blue luminescence peaking at 455 nm. Transmission electron microscopy (TEM) revealed two intergrown domains with slight structural and compositional variations. One domain type shows extremely weak superstructure phenomena revealed by atomic-resolution scanning TEM (STEM) and single-crystal diffraction using synchrotron radiation. The corresponding superstructure involves a modulated displacement of Ce atoms in channels of tetrahedra 6-rings. The displacement model was refined in a supercell as well as in an equivalent commensurate (3 + 2)-dimensional description in superspace group P6 3 (α, β, 0)0(-α - β, α, 0)0. In the second domain type, STEM revealed disordered vacancies of the same Ce atoms that were modulated in the first domain type, leading to sum formula Ce 4-0.5x Li 3 P 18 N 35-1.5x O 1.5x (x ≈ 0.72) of the average structure. The examination of these structural intricacies may indicate the detection limit of synchrotron diffraction and TEM. We discuss the occurrence of either Ce displacements or Ce vacancies that induce the incorporation of O as necessary stabilization of the crystal structure.

Revisiting the latent heat nudging scheme for the rainfall assimilation of a simulated convective storm

NASA Astrophysics Data System (ADS)

Leuenberger, D.; Rossa, A.

2007-12-01

Next-generation, operational, high-resolution numerical weather prediction models require economical assimilation schemes for radar data. In the present study we evaluate and characterise the latent heat nudging (LHN) rainfall assimilation scheme within a meso-γ scale NWP model in the framework of identical twin simulations of an idealised supercell storm. Consideration is given to the model’s dynamical response to the forcing as well as to the sensitivity of the LHN scheme to uncertainty in the observations and the environment. The results indicate that the LHN scheme is well able to capture the dynamical structure and the right rainfall amount of the storm in a perfect environment. This holds true even in degraded environments but a number of important issues arise. In particular, changes in the low-level humidity field are found to affect mainly the precipitation amplitude during the assimilation with a fast adaptation of the storm to the system dynamics determined by the environment during the free forecast. A constant bias in the environmental wind field, on the other hand, has the potential to render a successful assimilation with the LHN scheme difficult, as the velocity of the forcing is not consistent with the system propagation speed determined by the wind. If the rainfall forcing moves too fast, the system propagation is supported and the assimilated storm and forecasts initialised therefrom develop properly. A too slow forcing, on the other hand, can decelerate the system and eventually disturb the system dynamics by decoupling the low-level moisture inflow from the main updrafts during the assimilation. This distortion is sustained in the free forecast. It has further been found that a sufficient temporal resolution of the rainfall input is crucial for the successful assimilation of a fast moving, coherent convective storm and that the LHN scheme, when applied to a convective storm, appears to necessitate a careful tuning.

Mechanism for amorphization of boron carbide B{sub 4}C under uniaxial compression

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aryal, Sitaram; Rulis, Paul; Ching, W. Y.

2011-11-01

Boron carbide undergoes an amorphization transition under high-velocity impacts, causing it to suffer a catastrophic loss in strength. The failure mechanism is not clear and this limits the ways to improve its resistance to impact. To help uncover the failure mechanism, we used ab initio methods to carry out large-scale uniaxial compression simulations on two polytypes of stoichiometric boron carbide (B{sub 4}C), B{sub 11}C-CBC, and B{sub 12}-CCC, where B{sub 11}C or B{sub 12} is the 12-atom icosahedron and CBC or CCC is the three-atom chain. The simulations were performed on large supercells of 180 atoms. Our results indicate that themore » B{sub 11}C-CBC (B{sub 12}-CCC) polytype becomes amorphous at a uniaxial strain s = 0.23 (0.22) and with a maximum stress of 168 (151) GPa. In both cases, the amorphous state is the consequence of structural collapse associated with the bending of the three-atom chain. Careful analysis of the structures after amorphization shows that the B{sub 11}C and B{sub 12} icosahedra are highly distorted but still identifiable. Calculations of the elastic coefficients (C{sub ij}) at different uniaxial strains indicate that both polytypes may collapse under a much smaller shear strain (stress) than the uniaxial strain (stress). On the other hand, separate simulations of both models under hydrostatic compression up to a pressure of 180 GPa show no signs of amorphization, in agreement with experimental observation. The amorphized nature of both models is confirmed by detailed analysis of the evolution of the radial pair distribution function, total density of states, and distribution of effective charges on atoms. The electronic structure and bonding of the boron carbide structures before and after amorphization are calculated to further elucidate the mechanism of amorphization and to help form the proper rationalization of experimental observations.« less

M{sub 2}X intermetallics: Nonmetal insertion in a h.c.-like metallic distribution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pivan, J.Y.; Guerin, R.

A simple structural model is proposed on the basis of an ideal hexagonal close-packing (AB){sup {infinity}} of the metal atoms M. The metalloid atoms X, located in an ordered manner in the metallic planes with the stacking sequence ..(A){sup {infinity}}.. or ..(B){sup {infinity}}.., generate two types of elementary units called units U{sub I} and U{sub II}. These units are hexagonal prisms with the fundamental vectors a{sub 0}, b{sub 0}, c{sub 0} and the elementary volume V{sub 0}. When the exclusive occurrence of U{sub I} (or U{sub II}) only yields 6-prismatic and triangular sites of metalloid atoms X, additional tetrahedral andmore » pyramidal sites of X atoms are present when units U{sub I} and U{sub II} exist simultaneously. The structures of compounds with the general formula M{sub 2}X (M = 3d, 4d, 5d and (or) 4f, 5f elements, X = B, P, As, Sb, Si, Ge, {hor_ellipsis}) are described in terms of intergrowth mechanisms. Binary, ternary, or even quaternary structures of compounds, with M/X ratios equal or close to two, appear as superstructures of the elementary units. Insofar as no ordering is considered along the stacking direction, the vectorial combinations of the fundamental vectors in the form A = h.a{sub 0}+s.b{sub 0}, B = k.a{sub 0}+t.b{sub 0}, C = c{sub 0} result in supercells with the volume V = (h.t {minus} k.s).V{sub 0}. The attainable symmetry (hexagonal, tetragonal, orthorhombic, monoclinic, {hor_ellipsis}) strongly depends on the particular values of the integers h, s, k, t. The criteria of occurrence of various series of compounds are presented together with their crystallographic features and structural relationships are emphasized. Moreover, the model demonstrates that numerous compounds with the predicted unit cell parameters should be obtained in each crystal system.« less

First-principles method for electron-phonon coupling and electron mobility: Applications to two-dimensional materials

NASA Astrophysics Data System (ADS)

Gunst, Tue; Markussen, Troels; Stokbro, Kurt; Brandbyge, Mads

2016-01-01

We present density functional theory calculations of the phonon-limited mobility in n -type monolayer graphene, silicene, and MoS2. The material properties, including the electron-phonon interaction, are calculated from first principles. We provide a detailed description of the normalized full-band relaxation time approximation for the linearized Boltzmann transport equation (BTE) that includes inelastic scattering processes. The bulk electron-phonon coupling is evaluated by a supercell method. The method employed is fully numerical and does therefore not require a semianalytic treatment of part of the problem and, importantly, it keeps the anisotropy information stored in the coupling as well as the band structure. In addition, we perform calculations of the low-field mobility and its dependence on carrier density and temperature to obtain a better understanding of transport in graphene, silicene, and monolayer MoS2. Unlike graphene, the carriers in silicene show strong interaction with the out-of-plane modes. We find that graphene has more than an order of magnitude higher mobility compared to silicene in the limit where the silicene out-of-plane interaction is reduced to zero (by substrate interaction, clamping, or similar). If the out-of-plane interaction is not actively reduced, the mobility of silicene will essentially be zero. For MoS2, we obtain several orders of magnitude lower mobilities compared to graphene in agreement with other recent theoretical results. The simulations illustrate the predictive capabilities of the newly implemented BTE solver applied in simulation tools based on first-principles and localized basis sets.

Investigation into the Formation, Structure, and Evolution of an EF4 Tornado in East China Using a High-Resolution Numerical Simulation

NASA Astrophysics Data System (ADS)

Yao, Dan; Xue, Haile; Yin, Jinfang; Sun, Jisong; Liang, Xudong; Guo, Jianping

2018-04-01

Devastating tornadoes in China have received growing attention in recent years, but little is known about their formation, structure, and evolution on the tornadic scale. Most of these tornadoes develop within the East Asian monsoon regime, in an environment quite different from tornadoes in the U.S. In this study, we used an idealized, highresolution (25-m grid spacing) numerical simulation to investigate the deadly EF4 (Enhanced Fujita scale category 4) tornado that occurred on 23 June 2016 and claimed 99 lives in Yancheng, Jiangsu Province. A tornadic supercell developed in the simulation that had striking similarities to radar observations. The violent tornado in Funing County was reproduced, exceeding EF4 (74 m s-1), consistent with the on-site damage survey. It was accompanied by a funnel cloud that extended to the surface, and exhibited a double-helix vorticity structure. The signal of tornado genesis was found first at the cloud base in the pressure perturbation field, and then developed both upward and downward in terms of maximum vertical velocity overlapping with the intense vertical vorticity centers. The tornado's demise was found to accompany strong downdrafts overlapping with the intense vorticity centers. One of the interesting findings of this work is that a violent surface vortex was able to be generated and maintained, even though the simulation employed a free-slip lower boundary condition. The success of this simulation, despite using an idealized numerical approach, provides a means to investigate more historical tornadoes in China.

One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization

NASA Astrophysics Data System (ADS)

Zacharias, Marios; Giustino, Feliciano

2016-08-01

Recently, Zacharias et al. [Phys. Rev. Lett. 115, 177401 (2015), 10.1103/PhysRevLett.115.177401] developed an ab initio theory of temperature-dependent optical absorption spectra and band gaps in semiconductors and insulators. In that work, the zero-point renormalization and the temperature dependence were obtained by sampling the nuclear wave functions using a stochastic approach. In the present work, we show that the stochastic sampling of Zacharias et al. can be replaced by fully deterministic supercell calculations based on a single optimal configuration of the atomic positions. We demonstrate that a single calculation is able to capture the temperature-dependent band-gap renormalization including quantum nuclear effects in direct-gap and indirect-gap semiconductors, as well as phonon-assisted optical absorption in indirect-gap semiconductors. In order to demonstrate this methodology, we calculate from first principles the temperature-dependent optical absorption spectra and the renormalization of direct and indirect band gaps in silicon, diamond, and gallium arsenide, and we obtain good agreement with experiment and with previous calculations. In this work we also establish the formal connection between the Williams-Lax theory of optical transitions and the related theories of indirect absorption by Hall, Bardeen, and Blatt, and of temperature-dependent band structures by Allen and Heine. The present methodology enables systematic ab initio calculations of optical absorption spectra at finite temperature, including both direct and indirect transitions. This feature will be useful for high-throughput calculations of optical properties at finite temperature and for calculating temperature-dependent optical properties using high-level theories such as G W and Bethe-Salpeter approaches.

SIEST-A-RT: a study of vacancy diffusion in crystalline silicon using a local-basis first-principle (SIESTA) activation technique (ART).

NASA Astrophysics Data System (ADS)

El Mellouhi, Fedwa; Mousseau, Normand; Ordejón, Pablo

2003-03-01

We report on a first-principle study of vacancy-induced self-diffusion in crystalline silicon. Our simulations are performed on supercells containing 63 and 215 atoms. We generate the diffusion paths using the activation-relaxation technique (ART) [1], which can sample efficiently the energy landscape of complex systems. The forces and energy are evaluated using SIESTA [2], a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible numerical linear combination of atomic orbitals basis set. Combining these two methods allows us to identify diffusion paths that would not be reachable with this degree of accuracy, using other methods. After a full relaxation of the neutral vacancy, we proceed to search for local diffusion paths. We identify various mechanisms like the formation of the four fold coordinated defect, and the recombination of dangling bonds by WWW process. The diffusion of the vacancy proceeds by hops to first nearest neighbor with an energy barrier of 0.69 eV. This work is funded in part by NSERC and NATEQ. NM is a Cottrell Scholar of the Research Corporation. [1] G. T. Barkema and N. Mousseau, Event-based relaxation of continuous disordered systems, Phys. Rev. Lett. 77, 4358 (1996); N. Mousseau and G. T. Barkema, Traveling through potential energy landscapes of disordered materials: ART, Phys. Rev. E 57, 2419 (1998). [2] Density functional method for very large systems with LCAO basis sets D. Sánchez-Portal, P. Ordejón, E. Artacho and J. M. Soler, Int. J. Quant. Chem. 65, 453 (1997).

Ground state degeneracy, energy barriers, and molecular dynamics evidence for two-dimensional disorder in black phosphorus and monochalcogenide monolayers at finite temperature

NASA Astrophysics Data System (ADS)

Mehboudi, Mehrshad; Barraza-Lopez, Salvador; Dorio, Alex M.; Zhu, Wenjuan; van der Zande, Arend; Churchill, Hugh O. H.; Pacheco-Sanjuan, Alejandro A.; Harriss, Edmund O.; Kumar, Pradeep

Mono-layers of black phosphorus and other two dimensional materials such as mono-layers of SiSe, GeS, GeSe, GeTe, Sns, SnSe, and SnTe with a similar crystalline structure have a four-fold degenerate ground state that leads to two-dimensional disorder at finite temperature. Disorder happens when neighboring atoms gently re-accommodate bonds beyond a critical temperature. In this talk, the effect of atomic numbers on the transition temperature will be discussed. In addition Car-Parinello molecular dynamics calculations at temperatures 30, 300 and 1000 K were performed on supercells containing more than five hundred atoms and the results from these calculations confirm the transition onto a two-dimensional disordered structure past the critical temperature, which is close to room temperature for many of these compounds. References: M. Mehboudi, A.M. Dorio, W. Zhu, A. van der Zande, H.O.H. Churchill, A.A. Pacheco Sanjuan, E.O.H. Harris, P. Kumar, and S. Barraza-Lopez. arXiv:1510.09153.

On the ab initio calculation of vibrational formation entropy of point defect: the case of the silicon vacancy

NASA Astrophysics Data System (ADS)

Seeberger, Pia; Vidal, Julien

2017-08-01

Formation entropy of point defects is one of the last crucial elements required to fully describe the temperature dependence of point defect formation. However, while many attempts have been made to compute them for very complicated systems, very few works have been carried out such as to assess the different effects of finite size effects and precision on such quantity. Large discrepancies can be found in the literature for a system as primitive as the silicon vacancy. In this work, we have proposed a systematic study of formation entropy for silicon vacancy in its 3 stable charge states: neutral, +2 and -2 for supercells with size not below 432 atoms. Rationalization of the formation entropy is presented, highlighting importance of finite size error and the difficulty to compute such quantities due to high numerical requirement. It is proposed that the direct calculation of formation entropy of VSi using first principles methods will be plagued by very high computational workload (or large numerical errors) and finite size dependent results.

Experimental and theoretical study of the structural environment of magnesium in minerals and silicate glasses using X-ray absorption near-edge structure

NASA Astrophysics Data System (ADS)

Trcera, Nicolas; Cabaret, Delphine; Rossano, Stéphanie; Farges, François; Flank, Anne-Marie; Lagarde, Pierre

2009-05-01

X-ray absorption spectroscopy at the Mg K-edge is used to obtain information on magnesium environment in minerals, silicate and alumino-silicate glasses. First-principles XANES calculations are performed for minerals using a plane-wave density functional formalism with core-hole effects treated in a supercell approach. The good agreement obtained between experimental and theoretical spectra provides useful information to interpret the spectral features. With the help of calculation, the position of the first peak of XANES spectra is related to both coordination and polyhedron distortion changes. In alumino-silicate glasses, magnesium is found to be mainly 5-fold coordinated to oxygen whatever the aluminum saturation index value. In silicate glasses, magnesium coordination increases from 4 in Cs-, Rb- and K-bearing glasses to 5 in Na- and Li-bearing glasses but remains equal as the polymerization degree of the glass varies. The variation of the C feature (position and intensity) is strongly related to the alkali type providing information on the medium range order.

Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb 3–xSb 1+xS 4Te 2-δ with Square Te Sheets

DOE PAGES

Chen, Haijie; Malliakas, Christos D.; Narayan, Awadhesh; ...

2017-07-17

We report a new two-dimensional compound Pb 3–xSb 1+xS 4Te 2-δ has a charge density wave (CDW) at room temperature. The CDW is incommensurate with q-vector of 0.248(6)a* + 0.246(8)b* + 0.387(9)c* for x = 0.29(2) and d = 0.37(3) due to positional and occupational long range ordering of Te atoms in the sheets. The modulated structure was refined from the single crystal X-ray diffraction data with a superspace group Pmore » $$\\bar{1}$$(αβγ)0 using (3 + 1)-dimensional crystallography. The resistivity increases with decreasing temperature, suggesting semiconducting behavior. The transition temperature (T CDW) of the CDW is ~ 345 K above which the Te square sheets become disordered with no q-vector. Lastly, first-principles density functional theory calculations on the undistorted structure and an approximate commensurate supercell reveal that the gap is due to the structure modulation.« less

Polynomials for crystal frameworks and the rigid unit mode spectrum

PubMed Central

Power, S. C.

2014-01-01

To each discrete translationally periodic bar-joint framework in , we associate a matrix-valued function defined on the d-torus. The rigid unit mode (RUM) spectrum of is defined in terms of the multi-phases of phase-periodic infinitesimal flexes and is shown to correspond to the singular points of the function and also to the set of wavevectors of harmonic excitations which have vanishing energy in the long wavelength limit. To a crystal framework in Maxwell counting equilibrium, which corresponds to being square, the determinant of gives rise to a unique multi-variable polynomial . For ideal zeolites, the algebraic variety of zeros of on the d-torus coincides with the RUM spectrum. The matrix function is related to other aspects of idealized framework rigidity and flexibility, and in particular leads to an explicit formula for the number of supercell-periodic floppy modes. In the case of certain zeolite frameworks in dimensions two and three, direct proofs are given to show the maximal floppy mode property (order N). In particular, this is the case for the cubic symmetry sodalite framework and some other idealized zeolites. PMID:24379422

First-principles calculations of electronic transport through graphene with realistic metallic leads

NASA Astrophysics Data System (ADS)

Barraza-Lopez, Salvador; Chou, M. Y.

2009-03-01

We present transmission characteristics for electrons through graphene with realistic metallic contacts. The methodology relies on an in-house version of the electronic transport SMEAGOL code [1], in which the memory required to allocate for the matrices of contact leads and the graphene sheet in the Green's function solver is distributed into more than one processor, for a given electron energy. We are able to accommodate for commensurate graphene-metal supercells which have the correct atomic structure (namely, stress caused by contracting/extending the metal contacts to match the periodicity of graphene is avoided). In addition, and despite of the large size of the leads, the electronic properties and transport are computed at the density-functional theory level [2] within a double-zeta plus polarization basis[3], ensuring the accuracy of the atomic forces in the system, as well as on the final transmission characteristics. [1] A. R. Rocha et al, PRB. 73, 085414 (2006); [2] J. M. Soler et al, J. Phys.: Condens. Matter 14, 2745-2779 (2002); [3] J. Junquera et al, PRB 64, 235111 (2001).

Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb 3–xSb 1+xS 4Te 2-δ with Square Te Sheets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Haijie; Malliakas, Christos D.; Narayan, Awadhesh

We report a new two-dimensional compound Pb 3–xSb 1+xS 4Te 2-δ has a charge density wave (CDW) at room temperature. The CDW is incommensurate with q-vector of 0.248(6)a* + 0.246(8)b* + 0.387(9)c* for x = 0.29(2) and d = 0.37(3) due to positional and occupational long range ordering of Te atoms in the sheets. The modulated structure was refined from the single crystal X-ray diffraction data with a superspace group Pmore » $$\\bar{1}$$(αβγ)0 using (3 + 1)-dimensional crystallography. The resistivity increases with decreasing temperature, suggesting semiconducting behavior. The transition temperature (T CDW) of the CDW is ~ 345 K above which the Te square sheets become disordered with no q-vector. Lastly, first-principles density functional theory calculations on the undistorted structure and an approximate commensurate supercell reveal that the gap is due to the structure modulation.« less

Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb3-xSb1+xS4Te2-δ with Square Te Sheets.

PubMed

Chen, Haijie; Malliakas, Christos D; Narayan, Awadhesh; Fang, Lei; Chung, Duck Young; Wagner, Lucas K; Kwok, Wai-Kwong; Kanatzidis, Mercouri G

2017-08-16

We report a new two-dimensional compound, Pb 3-x Sb 1+x S 4 Te 2-δ , that has a charge density wave (CDW) at room temperature. The CDW is incommensurate with q-vector of 0.248(6)a* + 0.246(8)b* + 0.387(9)c* for x = 0.29(2) and δ = 0.37(3) due to positional and occupational long-range ordering of Te atoms in the sheets. The modulated structure was refined from the single-crystal X-ray diffraction data with a superspace group P1̅(αβγ)0 using (3 + 1)-dimensional crystallography. The resistivity increases with decreasing temperature, suggesting semiconducting behavior. The transition temperature (T CDW ) of the CDW is ∼345 K, above which the Te square sheets become disordered with no q-vector. First-principles density functional theory calculations on the undistorted structure and an approximate commensurate supercell reveal that the gap is due to the structure modulation.

Observation of a re-entrant phase transition in the molecular complex tris(μ 2-3,5-diisopropyl-1,2,4-triazolato-κ 2 N 1: N 2)trigold(I) under high pressure

DOE PAGES

Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; ...

2016-08-18

We report a molecular crystal that exhibits four successive phase transitions under hydro­static pressure, driven by aurophilic interactions, with the ground-state structure re-emerging at high pressure. The effect of pressure on two polytypes of tris(μ 2-3,5-diiso­propyl-1,2,4-triazolato-κ 2 N 1: N 2)trigold(I) (denoted Form-I and Form-II) has been analysed using luminescence spectroscopy, single-crystal X-ray diffraction and first-principles computation. A unique phase behaviour was observed in Form-I, with a complex sequence of phase transitions between 1 and 3.5 GPa. The ambient C2/c mother cell transforms to a P2 1/n phase above 1 GPa, followed by a P2 1/a phase above 2 GPamore » and a large-volume C2/c supercell at 2.70 GPa, with the previously observed P2 1/n phase then reappearing at higher pressure. The observation of crystallographically identical low- and high-pressure P2 1/n phases makes this a rare example of a re-entrant phase transformation. The phase behaviour has been characterized using detailed crystallographic theory and modelling, and rationalized in terms of molecular structural distortions. The dramatic changes in conformation are correlated with shifts of the luminescence maxima, from a band maximum at 14040 cm –1 at 2.40 GPa, decreasing steeply to 13550 cm –1 at 3 GPa. A similar study of Form-II displays more conventional crystallographic behaviour, indicating that the complex behaviour observed in Form-I is likely to be a direct consequence of the differences in crystal packing between the two polytypes.« less

Observation of a re-entrant phase transition in the molecular complex tris(μ 2-3,5-diisopropyl-1,2,4-triazolato-κ 2 N 1: N 2)trigold(I) under high pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.

We report a molecular crystal that exhibits four successive phase transitions under hydro­static pressure, driven by aurophilic interactions, with the ground-state structure re-emerging at high pressure. The effect of pressure on two polytypes of tris(μ 2-3,5-diiso­propyl-1,2,4-triazolato-κ 2 N 1: N 2)trigold(I) (denoted Form-I and Form-II) has been analysed using luminescence spectroscopy, single-crystal X-ray diffraction and first-principles computation. A unique phase behaviour was observed in Form-I, with a complex sequence of phase transitions between 1 and 3.5 GPa. The ambient C2/c mother cell transforms to a P2 1/n phase above 1 GPa, followed by a P2 1/a phase above 2 GPamore » and a large-volume C2/c supercell at 2.70 GPa, with the previously observed P2 1/n phase then reappearing at higher pressure. The observation of crystallographically identical low- and high-pressure P2 1/n phases makes this a rare example of a re-entrant phase transformation. The phase behaviour has been characterized using detailed crystallographic theory and modelling, and rationalized in terms of molecular structural distortions. The dramatic changes in conformation are correlated with shifts of the luminescence maxima, from a band maximum at 14040 cm –1 at 2.40 GPa, decreasing steeply to 13550 cm –1 at 3 GPa. A similar study of Form-II displays more conventional crystallographic behaviour, indicating that the complex behaviour observed in Form-I is likely to be a direct consequence of the differences in crystal packing between the two polytypes.« less

Exact special twist method for quantum Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Dagrada, Mario; Karakuzu, Seher; Vildosola, Verónica Laura; Casula, Michele; Sorella, Sandro

2016-12-01

We present a systematic investigation of the special twist method introduced by Rajagopal et al. [Phys. Rev. B 51, 10591 (1995), 10.1103/PhysRevB.51.10591] for reducing finite-size effects in correlated calculations of periodic extended systems with Coulomb interactions and Fermi statistics. We propose a procedure for finding special twist values which, at variance with previous applications of this method, reproduce the energy of the mean-field infinite-size limit solution within an adjustable (arbitrarily small) numerical error. This choice of the special twist is shown to be the most accurate single-twist solution for curing one-body finite-size effects in correlated calculations. For these reasons we dubbed our procedure "exact special twist" (EST). EST only needs a fully converged independent-particles or mean-field calculation within the primitive cell and a simple fit to find the special twist along a specific direction in the Brillouin zone. We first assess the performances of EST in a simple correlated model such as the three-dimensional electron gas. Afterwards, we test its efficiency within ab initio quantum Monte Carlo simulations of metallic elements of increasing complexity. We show that EST displays an overall good performance in reducing finite-size errors comparable to the widely used twist average technique but at a much lower computational cost since it involves the evaluation of just one wave function. We also demonstrate that the EST method shows similar performances in the calculation of correlation functions, such as the ionic forces for structural relaxation and the pair radial distribution function in liquid hydrogen. Our conclusions point to the usefulness of EST for correlated supercell calculations; our method will be particularly relevant when the physical problem under consideration requires large periodic cells.

Composition-dependent bonding and hardness of γ-aluminum oxynitride: A first-principles investigation

NASA Astrophysics Data System (ADS)

Tu, Bingtian; Wang, Hao; Liu, Xiao; Khan, Shahzad A.; Wang, Weimin; Fu, Zhengyi

2014-06-01

Spinel phase aluminum oxynitride solid solution (γ-alon, with formula of Al(8+x)/3O4-xNx) exists in the narrow Al2O3-rich region of Al2O3-AlN systems. The first-principles calculations were developed to investigate the composition-dependent bonding and hardness of γ-alon. Six supercell model for Al(8+x)/3O4-xNx (x = 0, 0.25, 0.44, 0.63, 0.81, and 1) was constructed to perform our calculations with high accuracy. It was found that the lattice constant increases with increasing composition of nitrogen in γ-alon. The bond lengths of AlIV-O, AlVI-O, AlIV-N, and AlVI-N all increase with the expansion of crystal structure. The well-known Mulliken overlap populations were calculated to estimate the bonding and hardness. As the content of nitrogen substitute increases, the Al-N bonds present more covalent characteristic, while the Al-O bonds present more ionic characteristic. The AlIV-N is the hardest bond in γ-alon. The theoretical hardness of γ-alon could be slightly enhanced from 17.16 GPa to 17.97 GPa by increasing content of nitrogen in full solubility range. The contribution ratio, CHμ, was proposed to quantify the contribution of bonds to hardness of γ-alon. The Al-O bonds are found to contribute more to the hardness. The Al-N bonds are the main influencing factor to enhance the hardness of γ-alon. These calculated results provide the basis for understanding the composition-dependent bonding and hardness of γ-alon.

Assimilation of Thermodynamic and Dynamic Boundary Layer Profiler Data

NASA Astrophysics Data System (ADS)

Crowell, S.; Turner, D. D.; Otkin, J.

2012-12-01

In 2009, the National Research Council issued a report stating that a fundamental limitation to our understanding of mesoscale meteorological phenomena is the absence of adequate observations in the atmospheric boundary layer. In Otkin et al (2011) and Hartung et al (2011), an Observing Systems Simulation Experiment was described that concluded that the inclusion of thermodynamic retrievals from instruments like the Atmospheric Emitted Radiance Interferometer, together with wind observations from a Doppler lidar, could improve precipitation forecast skill scores using an ensemble Kalman filter (DART) together with the Weather Research and Forecasting Model (WRF). Here we discuss a second set of experiments in which the density of the proposed profiler network was doubled. Surprisingly, the results were only marginally better, and in some cases were degraded. This can be seen to be an effect of decreasing spread in the location of the strongest atmospheric gradients. An alternate set of experiments was performed with the 3D Variational framework, with the background error correlation length scales being tuned to match the EnKF localization as closely as possible. Interestingly, the 3DVar solutions exhibit qualitatively different responses to the assimilation of the observations than the EnKF solutions, with the placement and magnitude of the precipitation being improved, as determined by examining model precipitation on transects passing orthogonal to the front. A second case study will also be presented, in which we explore the relative importance of model error and observations for a springtime convective cased modeled on the May 24, 2011 tornado outbreak that passed through Texas, Oklahoma and Kansas. The sensitivity of convective processes to subgrid physics parameterizations can be seen to be a challenging problem for a data assimilation system, regardless of the quality of the observations being assimilated. Rather than using precipitation as the metric for forecast quality, we instead use the location and timing of convection initiation, in addition to qualitative features of supercell development, lifetime and intensity. Comparison of the Accumulated Precipitation for Experiments Utilizing Conventional Observations only (Conv) and for Single and Double Density Profiler Observations (MAD), both with an EnKF Data Assimilation System, and a 3DVar System. Note the intensity increases right to left in the top row, and decreases in the bottom row.

Mechanical properties of Fe rich Fe-Si alloys: ab initio local bulk-modulus viewpoint

NASA Astrophysics Data System (ADS)

Bhattacharya, Somesh Kr; Kohyama, Masanori; Tanaka, Shingo; Shiihara, Yoshinori; Saengdeejing, Arkapol; Chen, Ying; Mohri, Tetsuo

2017-11-01

Fe-rich Fe-Si alloys show peculiar bulk-modulus changes depending on the Si concentration in the range of 0-15 at.%Si. In order to clarify the origin of this phenomenon, we have performed density-functional theory calculations of supercells of Fe-Si alloy models with various Si concentrations. We have applied our recent techniques of ab initio local energy and local stress, by which we can obtain a local bulk modulus of each atom or atomic group as a local constituent of the cell-averaged bulk modulus. A2-phase alloy models are constructed by introducing Si substitution into bcc Fe as uniformly as possible so as to prevent mutual neighboring, while higher Si concentrations over 6.25 at.%Si lead to contacts between SiFe8 cubic clusters via sharing corner Fe atoms. For 12.5 at.%Si, in addition to an A2 model, we deal with partial D03 models containing local D03-like layers consisting of edge-shared SiFe8 cubic clusters. For the cell-averaged bulk modulus, we have successfully reproduced the Si-concentration dependence as a monotonic decrease until 11.11 at.%Si and a recovery at 12.5 at.%Si. The analysis of local bulk moduli of SiFe8 cubic clusters and Fe regions is effective to understand the variations of the cell-averaged bulk modulus. The local bulk moduli of Fe regions become lower for increasing Si concentration, due to the suppression of bulk-like d-d bonding states in narrow Fe regions. For higher Si concentrations till 11.11 at.%Si, corner-shared contacts or 1D chains of SiFe8 clusters lead to remarkable reduction of local bulk moduli of the clusters. At 12 at.%Si, on the other hand, two- or three-dimensional arrangements of corner- or edge-shared SiFe8 cubic clusters show greatly enhanced local bulk moduli, due to quite different bonding nature with much stronger p-d hybridization. The relation among the local bulk moduli, local electronic and magnetic structures, and local configurations such as connectivity of SiFe8 clusters and Fe-region sizes has been analyzed. The ab initio local stress has opened the way for obtaining accurate local elastic properties reflecting local valence-electron behaviors.

The Interaction between Very Deep Convection and Biomass Burning Plumes during DC3 and the Impact on the UTLS Region over The North Atlantic

NASA Astrophysics Data System (ADS)

Huntrieser, H.; Lichtenstern, M.; Scheibe, M.; Aufmhoff, H.; Schlager, H.; Heimerl, K.; Pucik, T.; Minikin, A.; Weinzierl, B.; Fütterer, D.; Pollack, I. B.; Peischl, J.; Ryerson, T. B.; Honomichl, S.; Hair, J. W.; Butler, C. F.; Schwartz, M. J.; Rappenglück, B.; Ackermann, L.; Pickering, K. E.; Cummings, K.; Biggerstaff, M. I.; Betten, D.; Barth, M. C.

2016-12-01

The Central United States is known to be a region where intense thunderstorms develop. During the Deep Convective Cloud and Chemistry Experiment (DC3) in summer 2012 a number of these imposing storms were investigated by airborne and ground-based measurements focusing on the chemistry, microphysics and dynamics in these unique storms. Here we report on aircraft penetrations of the anvil outflow of isolated supercells and organized mesoscale convective systems and the distribution of different trace species as e.g. CO, O3, and NOx. Conspicuously, the burning of several extended wildfires in New Mexico and Colorado, which emitted huge amounts of SO2 and black carbon (BC), significantly impacted the chemical composition within and nearby the probed thunderstorms. In several cases, overshooting thunderstorms developed that injected considerable amounts of pollutants into the lower stratosphere. Both in the lofted biomass burning plumes and in the thunderstorm outflow, O3 mixing ratios were frequently enhanced due to photochemical production and downward transport from the stratosphere; however, the latter process dominated the measured O3 enhancements in the storms. Here we present results from the local flights over Colorado, Oklahoma and Texas along with transit flights over the North Atlantic conducted by the German DLR Falcon research aircraft. In addition, microphysical measurements from radar, and remote trace species measurements (lidar and satellites) are used to demonstrate the strong air mass exchange in the UTLS region caused by the frequent occurrence of very deep convection over the Central U.S. The more general impact of these widespread, aged, and more or less invisible anvil outflows on the UTLS region downwind of the U.S. continent (North Atlantic) is discussed regarding chemistry, new particle formation, and radiation.

Polarization independent asymmetric light absorption in plasmonic nanostructure

NASA Astrophysics Data System (ADS)

Franco Rêgo, Davi; Rodriguez-Esquerre, Vitaly Felix

2017-08-01

The directional dependency of the optical coefficients, such as absorbance and reflectance, of a periodic hole plasmonic structure is numerically simulated and investigated. The tridimensional structure, which is composed of a metallic thin layer on a semiconductor matrix, is polarization independent and exhibits wide angle tolerance. It is found that the optical coefficients of the simulated structure have strong dependency to the radii of the holes due to cavity modes resonance and surface plasmon resonance. Simulations were carried out using gold and silver, varying the holes radii ranging from 40 to 70nm, as well as its depth, from 30 to 60nm of the metallic thin layer and from 100 to 200nm of the semiconductor matrix. A maximum contrast ratio of a unit was obtained. The resonant modes excited in the structure and excitation of surface plasmon polaritons in the metallic side illumination favors absorption, which explains the asymmetric behavior. We also investigate the structure's fabrication sensitivity by randomizing the generation of center of the holes in a supercell. These findings are significant for a diverse range of applications, ranging from optical integrated circuits to solar and thermovoltaics energy harvesting.

Improved treatment of exact exchange in Quantum ESPRESSO

DOE PAGES

Barnes, Taylor A.; Kurth, Thorsten; Carrier, Pierre; ...

2017-01-18

Here, we present an algorithm and implementation for the parallel computation of exact exchange in Quantum ESPRESSO (QE) that exhibits greatly improved strong scaling. QE is an open-source software package for electronic structure calculations using plane wave density functional theory, and supports the use of local, semi-local, and hybrid DFT functionals. Wider application of hybrid functionals is desirable for the improved simulation of electronic band energy alignments and thermodynamic properties, but the computational complexity of evaluating the exact exchange potential limits the practical application of hybrid functionals to large systems and requires efficient implementations. We demonstrate that existing implementations ofmore » hybrid DFT that utilize a single data structure for both the local and exact exchange regions of the code are significantly limited in the degree of parallelization achievable. We present a band-pair parallelization approach, in which the calculation of exact exchange is parallelized and evaluated independently from the parallelization of the remainder of the calculation, with the wavefunction data being efficiently transformed on-the-fly into a form that is optimal for each part of the calculation. For a 64 water molecule supercell, our new algorithm reduces the overall time to solution by nearly an order of magnitude.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barnes, Taylor A.; Kurth, Thorsten; Carrier, Pierre

Here, we present an algorithm and implementation for the parallel computation of exact exchange in Quantum ESPRESSO (QE) that exhibits greatly improved strong scaling. QE is an open-source software package for electronic structure calculations using plane wave density functional theory, and supports the use of local, semi-local, and hybrid DFT functionals. Wider application of hybrid functionals is desirable for the improved simulation of electronic band energy alignments and thermodynamic properties, but the computational complexity of evaluating the exact exchange potential limits the practical application of hybrid functionals to large systems and requires efficient implementations. We demonstrate that existing implementations ofmore » hybrid DFT that utilize a single data structure for both the local and exact exchange regions of the code are significantly limited in the degree of parallelization achievable. We present a band-pair parallelization approach, in which the calculation of exact exchange is parallelized and evaluated independently from the parallelization of the remainder of the calculation, with the wavefunction data being efficiently transformed on-the-fly into a form that is optimal for each part of the calculation. For a 64 water molecule supercell, our new algorithm reduces the overall time to solution by nearly an order of magnitude.« less

Modes of isolated, severe convective storm formation along the dryline

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bluestein, H.B.; Parker, S.S.

1993-05-01

Patterns of the formation of isolated, severe convective storms along the dryline in the Southern plains of the United States during the spring over a 16-year period were determined from an examination of the evolution of radar echoes as depicted by WSR-57 microfilm data. It was found that in the first 30 min after the first echo, more than half of the radar echoes evolved into isolated storms as isolated cells from the start; others developed either from a pair of cells, from a line segment, from a cluster of cells, from the merger of mature cells, or from amore » squall line. Proximity soundings were constructed from both standard and special soundings, and from standard surface data. It was found that the estimated convective available potential energy and vertical shear are characteristic of the environment of supercell storms. The average time lag between the first echo and the first occurrence of severe weather of any type, or tornadoes alone, was approximately 2 h. There were no significant differences in the environmental parameters for the different modes of storm formation. 49 refs., 15 figs., 3 tabs.« less

First-principles study of magnetism, lattice dynamics, and superconductivity in LaFeSiHx

NASA Astrophysics Data System (ADS)

Hung, Linda; Yildirim, Taner

2018-06-01

The structural, electronic, magnetic, and vibrational properties of LaFeSiHx for x between 0 and 1 are investigated using density functional theory calculations. We find that the electronic and magnetic properties are strongly controlled by the hydrogen concentration x in LaFeSiHx. While fully hydrogenated LaFeSiH has a striped antiferromagnetic ground state, the underdoped LaFeSiHx for x ≤0.75 is not magnetic within the virtual crystal approximation or with explicit doping of supercells. The antiferromagnetic configuration breaks the symmetry of Fe d orbitals and increases electron-phonon coupling up to 50 % , especially for modes in the 20-50 meV range that are associated with Fe atomic movement. We find competing nearest and next-nearest-neighbor exchange interactions and significant spin-phonon coupling, qualitatively similar but smaller in magnitude compared those found in LaOFeAs superconductors. Hence, it is likely that the mechanism of superconductivity for LaFeSiHx is, like that of LaOFeAs, also unconventional. We furthermore suggest that LaFeSiHx could be a good proton conductor due to phase stability with a wide range of hydrogen concentrations x <1 .

Investigation of Oxygen Diffusion in Irradiated UO2 with MD Simulation

NASA Astrophysics Data System (ADS)

Günay, Seçkin D.

2016-11-01

In this study, irradiated UO2 is analyzed by atomistic simulation method to obtain diffusion coefficient of oxygen ions. For this purpose, a couple of molecular dynamics (MD) supercells containing Frenkel, Schottky, vacancy and interstitial types for both anion and cation defects is constructed individually. Each of their contribution is used to calculate the total oxygen diffusion for both intrinsic and extrinsic ranges. The results display that irradiation-induced defects contribute the most to the overall oxygen diffusion at temperatures below 800-1,200 K. This result is quite sensible because experimental data shows that, from room temperature to about 1,500 K, irradiation-induced swelling decreases and irradiated UO2 lattice parameter is gradually recovered because defects annihilate each other. Another point is that, concentration of defects enhances the irradiation-induced oxygen diffusion. Irradiation type also has the similar effect, namely oxygen diffusion in crystals irradiated with α-particles is more than the crystals irradiated with neutrons. Dynamic Frenkel defects dominate the oxygen diffusion data above 1,500—1,800 K. In all these temperature ranges, thermally induced Frenkel defects make no significant contribution to overall oxygen diffusion.

A first principle study of graphene functionalized with hydroxyl, nitrile, or methyl groups

NASA Astrophysics Data System (ADS)

Barhoumi, M.; Rocca, D.; Said, M.; Lebègue, S.

2017-01-01

By means of ab initio calculations, we study the functionalization of graphene by different chemical groups such as hydroxyl, nitrile, or methyl. Two extreme cases of functionalization are considered: a single group on a supercell of graphene and a sheet of graphene fully functionalized. Once the equilibrium geometry is obtained by density functional theory, we found that the systems are metallic when a single group is attached to the sheet of graphene. With the exception of the nitrile functionalized boat configuration, a large bandgap is obtained at full coverage. Specifically, by using the GW approximation, our calculated bandgaps are direct and range between 5.0 and 5.5 eV for different configurations of hydroxyl functionalized graphene. An indirect GW bandgap of 6.50 eV was found in nitrile functionalized graphene while the methyl group functionalization leads to a direct bandgap with a value of 4.50 eV. Since in the two limiting cases of minimal and full coverage, the electronic structure changes drastically from a metal to a wide bandgap semiconductor, a series of intermediate states might be expected by tuning the amount of functionalization with these different groups.

Compositional and strain analysis of In(Ga)N/GaN short period superlattices

NASA Astrophysics Data System (ADS)

Dimitrakopulos, G. P.; Vasileiadis, I. G.; Bazioti, C.; Smalc-Koziorowska, J.; Kret, S.; Dimakis, E.; Florini, N.; Kehagias, Th.; Suski, T.; Karakostas, Th.; Moustakas, T. D.; Komninou, Ph.

2018-01-01

Extensive high resolution transmission and scanning transmission electron microscopy observations were performed in In(Ga)N/GaN multi-quantum well short period superlattices comprising two-dimensional quantum wells (QWs) of nominal thicknesses 1, 2, and 4 monolayers (MLs) in order to obtain a correlation between their average composition, geometry, and strain. The high angle annular dark field Z-contrast observations were quantified for such layers, regarding the indium content of the QWs, and were correlated to their strain state using peak finding and geometrical phase analysis. Image simulations taking into thorough account the experimental imaging conditions were employed in order to associate the observed Z-contrast to the indium content. Energetically relaxed supercells calculated with a Tersoff empirical interatomic potential were used as the input for such simulations. We found a deviation from the tetragonal distortion prescribed by continuum elasticity for thin films, i.e., the strain in the relaxed cells was lower than expected for the case of 1 ML QWs. In all samples, the QW thickness and strain were confined in up to 2 ML with possible indium enrichment of the immediately abutting MLs. The average composition of the QWs was quantified in the form of alloy content.

First-principles study of (Ba ,Ca ) TiO3 and Ba (Ti ,Zr ) O3 solid solutions

NASA Astrophysics Data System (ADS)

Amoroso, Danila; Cano, Andrés; Ghosez, Philippe

2018-05-01

(Ba ,Ca ) TiO3 and Ba (Ti ,Zr ) O3 solid solutions are the building blocks of lead-free piezoelectric materials that attract a renewed interest. We investigate the properties of these systems by means of first-principles calculations, with a focus on the lattice dynamics and the competition between different ferroelectric phases. We first analyze the four parent compounds in order to compare their properties and their different tendency towards ferroelectricity. The core of our study is systematic characterization of the binary systems (Ba ,Ca ) TiO3 and Ba (Ti ,Zr ) O3 within both the virtual crystal approximation and direct supercell calculations. In the case of Ca doping, we find a gradual transformation from B -site to A -site ferroelectricity due to steric effects that largely determines the behavior of the system. In the case of Zr doping, in contrast, the behavior is eventually dominated by cooperative Zr-Ti motions and the local electrostatics. In addition, our comparative study reveals that the specific microscopic physics of these solids sets severe limits to the applicability of the virtual crystal approximation for these systems.

Dirac electrons in Moiré superlattice: From two to three dimensions

NASA Astrophysics Data System (ADS)

Hu, Chen; Michaud-Rioux, Vincent; Kong, Xianghua; Guo, Hong

2017-11-01

Moiré patterns in van der Waals (vdW) heterostructures bring novel physical effects to the materials. We report theoretical investigations of the Moiré pattern formed by graphene (Gr) on hexagonal boron nitride (h BN). For both the two-dimensional (2D) flat-sheet and the freestanding three-dimensional (3D) wavelike film geometries, the behaviors of Dirac electrons are strongly modulated by the local high-symmetry stacking configurations of the Moiré pattern. In the 2D flat sheet, the secondary Dirac cone (SDC) dispersion emerges due to the stacking-selected localization of SDC wave functions, while the original Dirac cone (ODC) gap is suppressed due to an overall effect of ODC wave functions. In the freestanding 3D wavelike Moiré structure, we predict that a specific local stacking in the Moiré superlattice is promoted at the expense of other local stackings, leading to an electronic structure more similar to that of the perfectly matching flat Gr/h BN than that of the flat-sheet 2D Moiré pattern. To capture the overall picture of the Moiré superlattice, supercells containing 12 322 atoms are simulated by first principles.

Complete titanium substitution by boron in a tetragonal prism: exploring the complex boride series Ti(3-x)Ru(5-y)Ir(y)B(2+x) (0 ≤ x ≤ 1 and 1 < y < 3) by experiment and theory.

PubMed

Fokwa, Boniface P T; Hermus, Martin

2011-04-18

Polycrystalline samples and single crystals of four members of the new complex boride series Ti(3-x)Ru(5-y)Ir(y)B(2+x) (0 ≤ x ≤ 1 and 1 < y < 3) were synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere. The new silvery phases were structurally characterized by powder and single-crystal X-ray diffraction as well as energy- and wavelength-dispersive X-ray spectroscopy analyses. They crystallize with the tetragonal Ti(3)Co(5)B(2) structure type in space group P4/mbm (No. 127). Tetragonal prisms of Ru/Ir atoms are filled with titanium in the boron-poorest phase (Ti(3)Ru(2.9)Ir(2.1)B(2)). Gradual substitution of titanium by boron then results in the successive filling of this site by a Ti/B mixture en route to the complete boron occupation, leading to the boron-richest phase (Ti(2)Ru(2.8)Ir(2.2)B(3)). Furthermore, both ruthenium and iridium share two sites in these structures, but a clear Ru/Ir site preference is found. First-principles density functional theory calculations (Vienna ab initio simulation package) on appropriate structural models (using a supercell approach) have provided more evidence on the stability of the boron-richest and -poorest phases, and the calculated lattice parameters corroborate very well with the experimentally found ones. Linear muffin-tin orbital atomic sphere approximation calculations further supported these findings through crystal orbital Hamilton population bonding analyses, which also show that the Ru/Ir-B and Ru/Ir-Ti heteroatomic interactions are mainly responsible for the structural stability of these compounds. Furthermore, some stable and unstable phases of this complex series could be predicted using the rigid-band model. According to the density of states analyses, all phases should be metallic conductors, as was expected from these metal-rich borides.

Role of Au-C Interactions on the Catalytic Activity of Au Nanoparticles Supported on TiC(001) Towards Molecular Oxygen Dissociation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rodriguez, J.A.; Feria, L.; Jirsak, T.

2010-03-10

High-resolution photoemission and density functional calculations on realistic slab surface models were used to study the interaction and subsequent dissociation of O{sub 2} with Au nanoparticles supported on TiC(001). The photoemission results indicate that at 150 K O{sub 2} adsorbs molecularly on the supported gold nanoparticles, and upon heating to temperatures above 200 K the O{sub 2} {yields} 2O reaction takes place with migration of atomic oxygen to the TiC(001) substrate. The addition of Au to TiC(001) substantially enhances the rate of O{sub 2} dissociation at room temperature. The reactivity of Au nanoparticles supported on TiC(001) toward O{sub 2} dissociationmore » is much larger than that of similar nanoparticles supported either on TiO{sub 2}(110) or MgO(001) surfaces, where the cleavage of O-O bonds is very difficult. Density functional calculations carried out on large supercells show that the contact of Au with TiC(001) is essential for charge polarization and an enhancement in the chemical activity of Au. Small two-dimensional particles which expose Au atoms in contact with TiC(001) are the most reactive. While O{sub 2} prefers binding to Au sites, the O atoms interact more strongly with the TiC(001) surface. The oxygen species active during the low-temperature (<200 K) oxidation of carbon monoxide on Au/TiC(001) is chemisorbed O{sub 2}. Once atomic O binds to TiC(001), the chemisorption bond is so strong that temperatures well above 400 K are necessary to remove the O adatoms from the TiC(001) substrate by direct reaction with CO. The high reactivity of Au/TiC(001) toward O{sub 2} at low-temperature opens the route for the transformation of alcohols and amines on the supported Au nanoparticles.« less

Role of Au-C Interactions on the Catalytic Activity of Au Nanoparticles Supported on TiC(001) toward Molecular Oxygen Dissociation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rodriguez, J.; Feria, L; Jirsak, T

2010-01-01

High-resolution photoemission and density functional calculations on realistic slab surface models were used to study the interaction and subsequent dissociation of O{sub 2} with Au nanoparticles supported on TiC(001). The photoemission results indicate that at 150 K O{sub 2} adsorbs molecularly on the supported gold nanoparticles, and upon heating to temperatures above 200 K the O{sub 2} {yields} 2O reaction takes place with migration of atomic oxygen to the TiC(001) substrate. The addition of Au to TiC(001) substantially enhances the rate of O{sub 2} dissociation at room temperature. The reactivity of Au nanoparticles supported on TiC(001) toward O{sub 2} dissociationmore » is much larger than that of similar nanoparticles supported either on TiO{sub 2}(110) or MgO(001) surfaces, where the cleavage of O-O bonds is very difficult. Density functional calculations carried out on large supercells show that the contact of Au with TiC(001) is essential for charge polarization and an enhancement in the chemical activity of Au. Small two-dimensional particles which expose Au atoms in contact with TiC(001) are the most reactive. While O{sub 2} prefers binding to Au sites, the O atoms interact more strongly with the TiC(001) surface. The oxygen species active during the low-temperature (<200 K) oxidation of carbon monoxide on Au/TiC(001) is chemisorbed O{sub 2}. Once atomic O binds to TiC(001), the chemisorption bond is so strong that temperatures well above 400 K are necessary to remove the O adatoms from the TiC(001) substrate by direct reaction with CO. The high reactivity of Au/TiC(001) toward O{sub 2} at low-temperature opens the route for the transformation of alcohols and amines on the supported Au nanoparticles.« less

Colour due to Cr3+ ions in oxides: a study of the model system MgO:Cr3+

NASA Astrophysics Data System (ADS)

Aramburu, J. A.; García-Fernández, P.; García-Lastra, J. M.; Barriuso, M. T.; Moreno, M.

2013-05-01

Seeking to understand why the cubic centre in MgO:Cr3+ has the same 10Dq value as emerald, ab initio cluster and periodic supercell calculations have been performed. It is found that the equilibrium Cr3+-O2- distance, R, in MgO:Cr3+ is equal to 2.03 Å and thus 0.06 Å higher than that measured for the emerald. Calculations carried out on the isolated {{CrO}}_{6}^{9-} complex at R = 2.03 Å give 10Dq = 14 510 cm-1, which is 10% smaller than the experimental figure for MgO:Cr3+. Nevertheless, when the internal electric field, ER(r), due to the rest of the lattice ions is also taken into account, the calculated 10Dq = 16 210 cm-1 coincides with the experimental value. Accordingly, the colour shift for different oxides doped with Cr3+ can be well understood on the basis of this extrinsic contribution to 10Dq usually ignored in a ligand field description. The calculated electrostatic potential, VR(r), related to ER(r), is found to be attractive when the electronic density is lying along <110> directions and |r| > 1 Å driven by the first shell of twelve Mg2+ ions. The action of VR(r) upon the {{CrO}}_{6}^{9-} complex slightly decreases the energy of t2g(xy,xz,yz) orbitals with respect to that for eg(3z2 - r2,x2 - y2) orbitals, thus enhancing the 10Dq value by 0.2 eV. However, the addition of VR(r) induces very small changes in the electronic density, a relevant fact that is related to the {}^{2}{E}({{t}}_{2{g}}^{3})\\hspace{0.167em} {\\rightarrow \\hspace{0.167em} }^{4}{{A}}_{2}({{t}}_{2{g}}^{3}) emission energy being nearly independent of the host lattice along the series of Cr3+-doped oxides.

Interplay of electronic, structural and magnetic properties as the driving feature of high-entropy CoCrFeNiPd alloys

NASA Astrophysics Data System (ADS)

Calvo-Dahlborg, M.; Cornide, J.; Tobola, J.; Nguyen-Manh, D.; Wróbel, J. S.; Juraszek, J.; Jouen, S.; Dahlborg, U.

2017-05-01

The structural and magnetic properties of CoCrFe y Ni and CoCrFeNi-Pd x alloys earlier investigated experimentally by x-ray and neutron diffraction techniques and magnetometry have been theoretically reproduced using two complementary approaches for electronic structure calculations, i.e. the Korringa-Kohn-Rostoker method with the coherent potential approximation (KKR-CPA) and implemented in the ab initio framework of density functional theory and the Vienna ab initio simulation package (VASP) for supercell models of high-entropy alloy (HEA) structures. The comparison between experimental results and calculations of the lattice constants by both calculation methods indicate that the structure of CoCrFe y Ni is well described by ordered fcc configurations. The values of local magnetic moments on Fe, Co, Cr, and Ni atoms depend not only on the Pd concentration but on chemical disordering. In the case of the CoCrFeNi-Pd x alloys, the KKR-CPA and the VASP calculations of disordered configurations reproduce the experimental values at 5 K up to equimolar composition and at 300 K above. The experimental values above the equimolar composition at 5 K are not satisfactorily reproduced by any of the calculations. The divergence between the experimental and calculated values is related to the variation of the ferromagnetic to paramagnetic transition temperature as a function of palladium content and to the existence of several phases, FeCoCr-rich above room temperature and FeCrPd-rich below, observed by diffraction and detected by microscopy and atom probe investigations. VASP calculations of a FeCrPd-rich phase effectively reproduced both the lattice constant and magnetization of the alloy above equimolar composition. An important conclusion of this work is that the combined analysis of the electronic, structural, and magnetic properties plays an important role in understanding the complexity of magnetic HEAs.

DFT calculation and experimental study on structural, optical and magnetic properties of Co-doped SrTiO3

NASA Astrophysics Data System (ADS)

Sikam, Pornsawan; Moontragoon, Pairot; Sararat, Chayanin; Karaphun, Attaphol; Swatsitang, Ekaphan; Pinitsoontorn, Supree; Thongbai, Prasit

2018-07-01

SrTiO3 (STO) is an attractive material that offers a wide range of technological applications, e.g., ferroelectricity, solar cell and photocatalysis. An application that the STO might be utilized is diluted magnetic semiconductors. Here, we would like to improve magnetic property of the STO by Ti site substitution using Co atoms. In this work, we present the structural, optical and magnetic properties of perfect and oxygen defect structures of STO and Co-doped SrTiO3 via experimental and theoretical aspects. In first-principles calculation, the structural properties, electronic band structure and magnetic properties of undoped STO and Co-doped STO supercells have been investigated by density functional theory using GGA with Hubbard model scheme (GGA+U) on Vienna Ab initio Simulation Package (VASP). In calculation detail, pure phase of STO with nanometer scale size of undoped STO and Co-doped STO have been synthesized using hydrothermal technique. The findings obtained from DFT computation reveal that the new states in gap between the valence band and conduction band of the STO were induced after Co atom was doped into the host structure. These impurity states narrow the band gap corresponding to experimental results. In addition, band splitting was observed on O defect and dopant systems, indicating that missing O and doping Co on STO could induce magnetization on none-magnetic material of STO. In case of synthesized powder, ferromagnetic behaviors are determined in the dopant system annealed in Ar. Additionally, another appreciated point of Co doping is that surface area of the STO is improved. Thus, it is expected that the surface activity, such as photocatalytic performance, of the STO will be enhanced. From all referred results, they introduce that the Co-doped STO might be a potential candidate to be a photocatalyst for the high photocatalytic performance under visible light radiation and the diluted magnetic semiconductor in spintronic devices.

Study on the effects of Ga-2N high co-doping and preferred orientation on the stability, bandgap and absorption spectrum of ZnO

NASA Astrophysics Data System (ADS)

Hou, Qing-Yu; Li, Wen-Cai; Qu, Ling-Feng; Zhao, Chun-Wang

2017-06-01

Currently, the stability and visible light properties of Ga-2N co-doped ZnO systems have been studied extensively by experimental analysis and theoretical calculations. However, previous theoretical calculations arbitrarily assigned Ga- and 2N-doped sites in ZnO. In addition, the most stable and possible doping orientations of doped systems have not been fully and systematically considered. Therefore, in this paper, the electron structure and absorption spectra of the unit cells of doped and pure systems were calculated by first-principles plane-wave ultrasoft pseudopotential with the GGA+U method. Calculations were performed for pure ZnO, Ga-2N supercells heavily co-doped with Zn1-xGaxO1-yNy (x = 0.03125 - 0.0625, y = 0.0625 - 0.125) under different co-doping orientations and conditions, and the Zn16GaN2O14 interstitial model. The results indicated that under different orientations and constant Ga-2N co-doping concentrations, the systems co-doped with Ga-N atoms vertically oriented to the c-axis and with another N atom located in the nearest-neighboring site exhibited higher stability over the others, thus lowering formation energy and facilitating doping. Moreover, Ga-interstitial- and 2N-co-doped ZnO systems easily formed chemical compounds. Increasing co-doping concentration while the co-doping method remained constant decreased doped system volume and lowered formation energies. Meantime, co-doped systems were more stable and doping was facilitated. The bandgap was also narrower and red shifting of the absorption spectrum was more significant. These results agreed with previously reported experimental results. In addition, the absorption spectra of Ga-interstitial- and 2N-co-doped ZnO both blue shifted in the UV region compared with that of the pure ZnO system.

Nitrogen-Induced Perturbation of the Valence Band States in GaP1-xNx Alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dudiy, S. V.; Zunger, A.; Felici, M.

2006-01-01

The effects of diluted nitrogen impurities on the valence- and conduction-band states of GaP{sub 1-x}N{sub x} have been predicted and measured experimentally. The calculation uses state-of-the-art atomistic modeling: we use large supercells with screened pseudopotentials and consider several random realizations of the nitrogen configurations. These calculations agree with photoluminescence excitation (PLE) measurements performed for nitrogen concentrations x up to 0.035 and photon energies up to 1 eV above the GaP optical-absorption edge, as well as with published ellipsometry data. In particular, a predicted nitrogen-induced buildup of the L character near the valence- and conduction-band edges accounts for the surprising broad-absorptionmore » plateau observed in PLE between the X{sub 1c} and the {Lambda}{sub 1c} critical points of GaP. Moreover, theory accounts quantitatively for the downward bowing of the indirect conduction-band edge and for the upward bowing of the direct transition with increasing nitrogen concentration. We review some of the controversies in the literature regarding the shifts in the conduction band with composition, and conclude that measured results at ultralow N concentration cannot be used to judge behavior at a higher concentration. In particular, we find that at the high concentrations of nitrogen studied here ({approx}1%) the conduction-band edge (CBE) is a hybridized state made from the original GaP X{sub 1c} band-edge state plus all cluster states. In this limit, the CBE plunges down in energy as the N concentration increases, in quantitative agreement with the measurements reported here. However, at ultralow nitrogen concentrations (<0.1%), the CBE is the nearly unperturbed host X{sub 1c}, which does not sense the nitrogen cluster levels. Thus, this state does not move energetically as nitrogen is added and stays pinned in energy, in agreement with experimental results.« less

Electrical and structural properties of In-implanted Si 1–xGe x alloys

DOE PAGES

Feng, Ruixing; Kremer, F.; Sprouster, D. J.; ...

2016-01-14

Here, we report on the effects of dopant concentration and substrate stoichiometry on the electrical and structural properties of In-implanted Si 1–xGe x alloys. Correlating the fraction of electrically active In atoms from Hall Effect measurements with the In atomic environment determined by X-ray absorption spectroscopy, we observed the transition from electrically active, substitutional In at low In concentration to electrically inactive metallic In at high In concentration. The In solid-solubility limit has been quantified and was dependent on the Si 1–xGe x alloy stoichiometry; the solid-solubility limit increased as the Ge fraction increased. This result was consistent with densitymore » functional theory calculations of two In atoms in a Si 1–xGe x supercell that demonstrated that In–In pairing was energetically favorable for x ≲ 0.7 and energetically unfavorable for x ≳ 0.7. Transmission electron microscopy imaging further complemented the results described earlier with the In concentration and Si 1–xGe x alloy stoichiometry dependencies readily visible. We have demonstrated that low resistivity values can be achieved with In implantation in Si 1–xGe x alloys, and this combination of dopant and substrate represents an effective doping protocol.« less

Can We Eliminate the Major Tornado Threats in Tornado Alley?

NASA Astrophysics Data System (ADS)

Tao, R.

2014-03-01

The recent devastating tornado attacks in Oklahoma, Iowa, Nebraska, and South Dakota raise an important question: can we do something to eliminate the major tornado threats in Tornado Alley? Violent tornado attacks in Tornado Alley are starting from intensive encounters between the northbound warm air flow and southbound cold air flow. As there is no mountain in Tornado Alley ranging from west to east to weaken or block such air flows, some encounters are violent, creating instability: The strong wind changes direction and increases in speed and height. As a result, it creates a supercell, violent vortex, an invisible horizontal spinning motion in the lower atmosphere. When the rising air tilts the spinning air from horizontal to vertical, tornadoes with radii of miles are formed and cause tremendous damage. Here we show that if we build three east-west great walls in the American Midwest, 300m high and 50m wide, one in North Dakota, one along the border between Kansas and Oklahoma to east, and the third one in the south Texas and Louisiana, we will diminish the tornado threats in the Tornado Alley forever. We may also build such great walls at some area with frequent devastating tornado attacks first, then gradually extend it. This research is supported in part by a grant from US Naval Research Lab.

Deterministic composite nanophotonic lattices in large area for broadband applications

NASA Astrophysics Data System (ADS)

Xavier, Jolly; Probst, Jürgen; Becker, Christiane

2016-12-01

Exotic manipulation of the flow of photons in nanoengineered materials with an aperiodic distribution of nanostructures plays a key role in efficiency-enhanced broadband photonic and plasmonic technologies for spectrally tailorable integrated biosensing, nanostructured thin film solarcells, white light emitting diodes, novel plasmonic ensembles etc. Through a generic deterministic nanotechnological route here we show subwavelength-scale silicon (Si) nanostructures on nanoimprinted glass substrate in large area (4 cm2) with advanced functional features of aperiodic composite nanophotonic lattices. These nanophotonic aperiodic lattices have easily tailorable supercell tiles with well-defined and discrete lattice basis elements and they show rich Fourier spectra. The presented nanophotonic lattices are designed functionally akin to two-dimensional aperiodic composite lattices with unconventional flexibility- comprising periodic photonic crystals and/or in-plane photonic quasicrystals as pattern design subsystems. The fabricated composite lattice-structured Si nanostructures are comparatively analyzed with a range of nanophotonic structures with conventional lattice geometries of periodic, disordered random as well as in-plane quasicrystalline photonic lattices with comparable lattice parameters. As a proof of concept of compatibility with advanced bottom-up liquid phase crystallized (LPC) Si thin film fabrication, the experimental structural analysis is further extended to double-side-textured deterministic aperiodic lattice-structured 10 μm thick large area LPC Si film on nanoimprinted substrates.

Effects of magnetic dopants in (Li0.8M0.2OH )FeSe (M =Fe , Mn, Co): Density functional theory study using a band unfolding technique

NASA Astrophysics Data System (ADS)

Chen, M. X.; Chen, Wei; Zhang, Zhenyu; Weinert, M.

2017-12-01

The effects of Fe dopants on the electronic bands structure of (Li0.8Fe0.2OH )FeSe are investigated by a band unfolding (k -projection) technique and first-principles supercell calculations. Doping 20% Fe into the LiOH layers causes electron donation to the FeSe layers, significantly changing the profile of bands around the Fermi level. Because of the weak bonding between the LiOH and FeSe layers the magnetic configuration of the dopants has only minor effects on the band structure. The electronic bands for the surface FeSe layer of (Li0.8Fe0.2OH )FeSe show noticeable differences compared to those of the inner layers, both in the location of the Fermi level and in details of the bands near the high symmetry points, resulting from different effective doping levels and the broken symmetry at the surface. The band structure for the surface FeSe layer with checkerboard antiferromagnetic order is reasonably consistent with angle-resolved photoemission results. The 3 d transition metals Mn and Co have similar doping effects on the band structure of (LiOH)FeSe.

Bulk photovoltaic effect in epitaxial (K, Nb) substituted BiFeO3 thin films

NASA Astrophysics Data System (ADS)

Agarwal, Radhe; Zheng, Fan; Sharma, Yogesh; Hong, Seungbum; Rappe, Andrew; Katiyar, Ram

We studied the bulk photovoltaic effect in epitaxial (K, Nb) modified BiFeO3 (BKFNO) thin films using theoretical and experimental methods. Epitaxial BKFNO thin films were grown by pulsed laser deposition (PLD). First, we have performed first principles density function theory (DFT) using DFT +U method to calculate electronic band structure, including Hubbard-Ueff (Ueff =U-J) correction into Hamiltonian. The electronic band structure calculations showed a direct band gap at 1.9 eV and a defect level at 1.7 eV (in a 40 atom BKFNO supercell), sufficiently lower in comparison to the experimentally observed values. Furthermore, the piezoforce microscopy (PFM) measurements indicated the presence of striped polydomains in BKFNO thin films. Angle-resolved PFM measurements were also performed to find domain orientation and net polarization directions in these films. The experimental studies of photovoltaic effect in BKNFO films showed a short circuit current of 59 micro amp/cm2 and open circuit voltage of 0.78 V. We compared our experimental results with first principles shift current theory calculations of bulk photovoltaic effect (BPVE).The synergy between theory and experimental results provided a realization of significant role of BPVE in order to understand the photovoltaic mechanism in ferroelectrics.

Phase transition hysteresis and anomalous Curie-Weiss behavior of ferroelectric tetragonal tungsten bronzes Ba2RETi2Nb3O15:RE=Nd,Sm

NASA Astrophysics Data System (ADS)

Prades, Marta; Beltrán, Héctor; Masó, Nahum; Cordoncillo, Eloisa; West, Anthony R.

2008-11-01

The ferroelectric tetragonal tungsten bronze (TTB) phases, Ba2RETi2Nb3O15:RE=Nd,Sm, were prepared by low temperature solvothermal synthesis. The permittivity versus temperature data of sintered ceramics show two unusual features: first, a hysteresis of 50-100 °C between values of the Curie temperature Tc on heat-cool cycles and second: a huge depression in the Curie-Weiss temperature T0. Both effects are attributed to the complex nature of their TTB-related crystal structures with different superstructures above and below Tc and the difficulty in nucleating ferroelectric domains on cooling through Tc. Several factors may contribute to the latter difficulty: first, the structures contain two sets of crystallographic sites for the "active" Ti, Nb ions; second, the distribution of Ti and Nb over these two sets of sites is not random but partially ordered; and third, below Tc a weak commensurate superstructure perpendicular to the polar c&barbelow; axis is present, but above Tc a weak incommensurate superstructure in a similar orientation is present. Hence the formation of the ferroelectric structure on cooling requires both nucleation of polar domains involving two sets of cation sites and structural change from an incommensurate to a commensurate supercell.

Identifying the Structure of the Intermediate, Li 2/3CoPO 4, Formed during Electrochemical Cycling of LiCoPO 4

DOE PAGES

Strobridge, Fiona C.; Clément, Raphaële J.; Leskes, Michal; ...

2014-11-03

In situ synchrotron diffraction measurements and subsequent Rietveld refinements are used to show that the high energy density cathode material LiCoPO 4 (space group Pnma) undergoes two distinct two-phase reactions upon charge and discharge, both occurring via an intermediate Li 2/3(Co 2+) 2/3(Co 3+) 1/3PO 4 phase. Two resonances are observed for Li 2/3CoPO 4 with intensity ratios of 2:1 and 1:1 in the 31P and 7Li NMR spectra, respectively. An ordering of Co 2+/Co 3+ oxidation states is proposed within a (a × 3b × c) supercell, and Li +/vacancy ordering is investigated using experimental NMR data in combinationmore » with first-principles solid-state DFT calculations. In the lowest energy configuration, both the Co 3+ ions and Li vacancies are found to order along the b-axis. Two other low energy Li +/vacancy ordering schemes are found only 5 meV per formula unit higher in energy. All three configurations lie below the LiCoPO 4–CoPO 4 convex hull and they may be readily interconverted by Li + hops along the b-direction.« less

Spin-dependent electronic transport properties of transition metal atoms doped α-armchair graphyne nanoribbons

NASA Astrophysics Data System (ADS)

Fotoohi, Somayeh; Haji-Nasiri, Saeed

2018-04-01

Spin-dependent electronic transport properties of single 3d transition metal (TM) atoms doped α-armchair graphyne nanoribbons (α-AGyNR) are investigated by non-equilibrium Green's function (NEGF) method combined with density functional theory (DFT). It is found that all of the impurity atoms considered in this study (Fe, Co, Ni) prefer to occupy the sp-hybridized C atom site in α-AGyNR, and the obtained structures remain planar. The results show that highly localized impurity states are appeared around the Fermi level which correspond to the 3d orbitals of TM atoms, as can be derived from the projected density of states (PDOS). Moreover, Fe, Co, and Ni doped α-AGyNRs exhibit magnetic properties due to the strong spin splitting property of the energy levels. Also for each case, the calculated current-voltage characteristic per super-cell shows that the spin degeneracy in the system is obviously broken and the current becomes strongly spin dependent. Furthermore, a high spin-filtering effect around 90% is found under the certain bias voltages in Ni doped α-AGyNR. Additionally, the structure with Ni impurity reveals transfer characteristic that is suitable for designing a spin current switch. Our findings provide a high possibility to design the next generation spin nanodevices with novel functionalities.

A long-lived tornado on 7 December 2010 in mainland Portugal

NASA Astrophysics Data System (ADS)

Belo-Pereira, Margarida; Andrade, Cristina; Pinto, Paulo

2017-03-01

On 7 December 2010 a long lived convective storm formed southwest of Lisbon in an instability line that developed in a very moist and unstable airmass, in the circulation of an extra-tropical cyclone propagating north-eastwards. This storm crossed the Lisbon district and spawned an F3 tornado a few dozens of kilometers to the northeast. Several parameters evaluating buoyancy, available moisture and vertical wind shear, were derived from Lisbon rawinsonde and ECMWF analyses, highlighting an environment that is favourable for tornadic development. The tornado touchdown occurred by 14:15 UTC, lasting for about 45 min and producing an exceptionally long damage path of around 54 km, according to the damage survey. It caused about 18 million Euros damage, > 40 injured people, but no fatalities. This storm had a very long lifetime of at least 5 h, intensified inland, sustained strong updrafts during, at least, 1 h and hold large hail cores as observed on radar. Exhibiting several supercell like features, it also produced intense lightning, with a predominance of cloud-to-ground flashes before the tornado touchdown and intra-cloud flashes during the tornado lifetime. Furthermore, in high resolution visible satellite imagery, a pattern of feeder clouds was identified one hour before tornadogenesis. This pattern has been associated to storm intensification and the onset of severe weather.

Carbon as a source for yellow luminescence in GaN: Isolated C{sub N} defect or its complexes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Christenson, Sayre G.; Xie, Weiyu; Sun, Y. Y., E-mail: suny4@rpi.edu

2015-10-07

We study three carbon defects in GaN, isolated C{sub N} and its two complexes with donors C{sub N}–O{sub N}, and C{sub N}–Si{sub Ga}, as a cause of the yellow luminescence using accurate hybrid density functional calculation, which includes the semi-core Ga 3d electrons as valence electrons and uses a larger 300-atom supercell. We show that the isolated C{sub N} defect yields good agreement with experiment on the photoluminescence (PL) peak position, zero-phonon line, and thermodynamic defect transition level. We find that the defect state of the complexes that is involved in the PL process is the same as that ofmore » the C{sub N} defect. The role of the positively charged donors (O{sub N} or Si{sub Ga}) next to C{sub N} is to blue-shift the PL peak. Therefore, the complexes cannot be responsible for the same PL peak as isolated C{sub N}. Our detailed balance analysis further suggests that under thermal equilibrium at typical growth temperature, the concentration of isolated C{sub N} defect is orders of magnitude higher than the defect complexes, which is a result of the small binding energy in these complexes.« less

The 7 × 1 Fermi Surface Reconstruction in a Two-dimensional f -electron Charge Density Wave System: PrTe 3

DOE PAGES

Lee, Eunsook; Kim, D. H.; Kim, Hyun Woo; ...

2016-07-25

The electronic structure of a charge density wave (CDW) system PrTe 3 and its modulated structure in the CDW phase have been investigated by employing ARPES, XAS, Pr 4 f RPES, and first-principles band structure calculation. Pr ions are found to be nearly trivalent, supporting the CDW instability in the metallic Te sheets through partial filling. Finite Pr 4 f spectral weight is observed near the Fermi level, suggesting the non-negligible Pr 4 f contribution to the CDW formation through the Pr 4 f -Te 5p hybridization. The two-fold symmetric features in the measured Fermi surface (FS) of PrTe 3more » are explained by the calculated FS for the assumed 7 × 1 CDW supercell formation in Te sheets. The shadow bands and the corresponding very weak FSs are observed, which originate from both the band folding due to the 3D interaction of Te sheets with neighboring Pr-Te layers and that due to the CDW-induced FS reconstruction. The straight vertical FSs are observed along k z, demonstrating the nearly 2D character for the near-EF states. The observed linear dichroism reveals the in-plane orbital character of the near-E F Te 5p states.« less

Deterministic composite nanophotonic lattices in large area for broadband applications

PubMed Central

Xavier, Jolly; Probst, Jürgen; Becker, Christiane

2016-01-01

Exotic manipulation of the flow of photons in nanoengineered materials with an aperiodic distribution of nanostructures plays a key role in efficiency-enhanced broadband photonic and plasmonic technologies for spectrally tailorable integrated biosensing, nanostructured thin film solarcells, white light emitting diodes, novel plasmonic ensembles etc. Through a generic deterministic nanotechnological route here we show subwavelength-scale silicon (Si) nanostructures on nanoimprinted glass substrate in large area (4 cm2) with advanced functional features of aperiodic composite nanophotonic lattices. These nanophotonic aperiodic lattices have easily tailorable supercell tiles with well-defined and discrete lattice basis elements and they show rich Fourier spectra. The presented nanophotonic lattices are designed functionally akin to two-dimensional aperiodic composite lattices with unconventional flexibility- comprising periodic photonic crystals and/or in-plane photonic quasicrystals as pattern design subsystems. The fabricated composite lattice-structured Si nanostructures are comparatively analyzed with a range of nanophotonic structures with conventional lattice geometries of periodic, disordered random as well as in-plane quasicrystalline photonic lattices with comparable lattice parameters. As a proof of concept of compatibility with advanced bottom-up liquid phase crystallized (LPC) Si thin film fabrication, the experimental structural analysis is further extended to double-side-textured deterministic aperiodic lattice-structured 10 μm thick large area LPC Si film on nanoimprinted substrates. PMID:27941869

Tunable magnetic coupling in Mn-doped monolayer MoS2 under lattice strain

NASA Astrophysics Data System (ADS)

Miao, Yaping; Huang, Yuhong; Bao, Hongwei; Xu, Kewei; Ma, Fei; Chu, Paul K.

2018-05-01

First-principles calculations are conducted to study the electronic and magnetic states of Mn-doped monolayer MoS2 under lattice strain. Mn-doped MoS2 exhibits half-metallic and ferromagnetic (FM) characteristics in which the majority spin channel exhibits metallic features but there is a bandgap in the minority spin channel. The FM state and the total magnetic moment of 1 µ B are always maintained for the larger supercells of monolayer MoS2 with only one doped Mn, no matter under tensile or compressive strain. Furthermore, the FM state will be enhanced by the tensile strain if two Mo atoms are substituted by Mn atoms in the monolayer MoS2. The magnetic moment increases up to 0.50 µ B per unit cell at a tensile strain of 7%. However, the Mn-doped MoS2 changes to metallic and antiferromagnetic under compressive strain. The spin polarization of Mn 3d orbitals disappears gradually with increasing compressive strain, and the superexchange interaction between Mn atoms increases gradually. The results suggest that the electronic and magnetic properties of Mn-doped monolayer MoS2 can be effectively modulated by strain engineering providing insight into application to electronic and spintronic devices.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pratapa, Phanisri P.; Suryanarayana, Phanish; Pask, John E.

We present the Clenshaw–Curtis Spectral Quadrature (SQ) method for real-space O(N) Density Functional Theory (DFT) calculations. In this approach, all quantities of interest are expressed as bilinear forms or sums over bilinear forms, which are then approximated by spatially localized Clenshaw–Curtis quadrature rules. This technique is identically applicable to both insulating and metallic systems, and in conjunction with local reformulation of the electrostatics, enables the O(N) evaluation of the electronic density, energy, and atomic forces. The SQ approach also permits infinite-cell calculations without recourse to Brillouin zone integration or large supercells. We employ a finite difference representation in order tomore » exploit the locality of electronic interactions in real space, enable systematic convergence, and facilitate large-scale parallel implementation. In particular, we derive expressions for the electronic density, total energy, and atomic forces that can be evaluated in O(N) operations. We demonstrate the systematic convergence of energies and forces with respect to quadrature order as well as truncation radius to the exact diagonalization result. In addition, we show convergence with respect to mesh size to established O(N 3) planewave results. In conclusion, we establish the efficiency of the proposed approach for high temperature calculations and discuss its particular suitability for large-scale parallel computation.« less

Vibrational mode frequencies of H2S and H2O adsorbed on Ge(0 0 1)-(2 × 1) surfaces

NASA Astrophysics Data System (ADS)

Hartnett, M.; Fahy, S.

2015-02-01

The equilibrium geometry and vibrational modes of H2S and H2O-terminated Ge(0 0 1)-(2 × 1) surfaces are calculated in a supercell approach using first-principles density functional theory in the local density (LDA), generalized gradient (GGA) approximations and van der Waals (vdW) interactions. Mode frequencies are found using the frozen phonon method. For the H2S-passivated surface, the calculated frequencies in LDA (GGA) are 2429 cm-1 (2490) for the Hsbnd S stretch mode, 712 cm-1 (706) for the Hsbnd S bond bending mode, 377 cm-1 (36) for the Gesbnd S stretch mode and 328 cm-1 (337) for Hsbnd S wag mode. Frequencies for the H2O passivated surface are 3590 cm-1 (3600) for the Hsbnd O stretch mode, 921 cm-1 (947) for the bending mode, 609 cm-1 (559) for the Gesbnd O stretch, 1995 cm-1 (1991) for the Gesbnd H stretch mode, 498 cm-1 (478) for the Gesbnd H bending mode and 342 cm-1 (336) for the Hsbnd O wag mode. The differences between the functionals including vdW terms and the LDA or GGA are less than the differences between LDA and GGA for the vibrational mode frequencies.

Spin crossover in (Mg,Fe3+)(Si,Fe3+)O3 bridgmanite: effects of disorder, iron concentration, and temperature

NASA Astrophysics Data System (ADS)

Shukla, Gaurav; Wentzcovitch, Renata

The spin crossover of iron in Fe3+-bearing bridgmanite, the most abundant mineral of the Earth's lower mantle, is by now a well-established phenomenon, though several aspects of this crossover remain unclear. Here we investigate effects of disorder, iron concentration, and temperature on this crossover using ab initio LDA + USC calculations. Disorder and concentration effects are addressed using complete statistical samplings of coupled substituted configurations up to 80 atoms supercells, while the vibrational effects using the quasiharmonic approximation. Our calculated compression curves for iron-free and iron-bearing bridgmanite compare well with the latest experimental measurements. The comparison also suggests that in a closed system, Fe2+ present in the sample may transform into Fe3+ by introduction of Mg and O vacancies with increasing pressure. As in the spin crossover in ferropericlase, this crossover in bridgmanite is accompanied by a clear volume reduction and an anomalous softening of the bulk modulus throughout the crossover pressure range. Though the concentration of [Fe3+]Si in bridgmanite may be small, related elastic anomalies may impact the interpretation of radial and lateral velocity structures of the Earth's lower mantle. This research was supported primarily by NSF Grant EAR 1348066. Computations are performed at the Minnesota Supercomputing Institute (MSI).

Spectral Quadrature method for accurate O ( N ) electronic structure calculations of metals and insulators

DOE PAGES

Pratapa, Phanisri P.; Suryanarayana, Phanish; Pask, John E.

2015-12-02

We present the Clenshaw–Curtis Spectral Quadrature (SQ) method for real-space O(N) Density Functional Theory (DFT) calculations. In this approach, all quantities of interest are expressed as bilinear forms or sums over bilinear forms, which are then approximated by spatially localized Clenshaw–Curtis quadrature rules. This technique is identically applicable to both insulating and metallic systems, and in conjunction with local reformulation of the electrostatics, enables the O(N) evaluation of the electronic density, energy, and atomic forces. The SQ approach also permits infinite-cell calculations without recourse to Brillouin zone integration or large supercells. We employ a finite difference representation in order tomore » exploit the locality of electronic interactions in real space, enable systematic convergence, and facilitate large-scale parallel implementation. In particular, we derive expressions for the electronic density, total energy, and atomic forces that can be evaluated in O(N) operations. We demonstrate the systematic convergence of energies and forces with respect to quadrature order as well as truncation radius to the exact diagonalization result. In addition, we show convergence with respect to mesh size to established O(N 3) planewave results. In conclusion, we establish the efficiency of the proposed approach for high temperature calculations and discuss its particular suitability for large-scale parallel computation.« less

Green Thunderstorms Observed.

NASA Astrophysics Data System (ADS)

Gallagher, Frank W., III; Beasley, William H.; Bohren, Craig F.

1996-12-01

Green thunderstorms have been observed from time to time in association with deep convection or severe weather events. Often the green coloration has been attributed to hail or to reflections of light from green foliage on the ground. Some skeptics who have not personally observed a green thunderstorm do not believe that green thunderstorms exist. They suggest that the green storms may be fabrications by excited observers. The authors have demonstrated the existence of green thunderstorms objectively using a spectrophotometer. During the spring and summer of 1995 the authors observed numerous storms and recorded hundreds of spectra of the light emanating corn these storms. It was found that the subjective judgment of colors can vary somewhat between observers, but the variation is usually in the shade of green. The authors recorded spectra of green and nongreen thunderstorms and recorded spectral measurements as a storm changed its appearance from dark blue to a bluish green. The change in color is gradual when observed from a stationary position. Also, as the light from a storm becomes greener, the luminance decreases. The authors also observed and recorded the spectrum of a thunderstorm during a period of several hours as they flew in an aircraft close to a supercell that appeared somewhat green. The authors' observations refute the ground reflection hypothesis and raise questions about explanations that require the presence of hail.

Characterization of Mediterranean hail-bearing storms using an operational polarimetric X-band radar

NASA Astrophysics Data System (ADS)

Vulpiani, G.; Baldini, L.; Roberto, N.

2015-07-01

This work documents the fruitul use of X-band radar observations for the monitoring of severe storms in an operational framework. More specifically, a couple of severe hail-bearing Mediterranean storms occurred in 2013 in southern Italy, flooding two important cities of Sicily, are described in terms of their polarimetric radar signatures and retrieved rainfall fields. It is used the X-band dual-polarization radar operating inside the Catania airport (Sicily, Italy), managed by the Italian Department of Civil Protection. A suitable processing is applied to X-band radar measurements. The crucial procedural step relies on the differential phase processing based on an iterative approach that uses a very short-length (1 km) moving window allowing to properly catch the observed high radial gradients of the differential phase. The parameterization of the attenuation correction algorithm, which use the reconstructed differential phase shift, is derived from electromagnetic simulations based on 3 years of DSD observations collected in Rome (Italy). A Fuzzy Logic hydrometeor classification algorithm was also adopted to support the analysis of the storm characteristics. The precipitation fields amount were reconstructed using a combined polarimetric rainfall algorithm based on reflectivity and specific differential phase. The first considered storm was observed on the 21 February, when a winter convective system, originated in the Tyrrhenian sea, hit only marginally the central-eastern coastline of Sicily causing the flash-flood of Catania. Due to the optimal radar location (the system is located at just few kilometers from the city center), it was possible to well retrieve the storm characteristics, including the amount of rainfall field at ground. Extemporaneous signal extinction, caused by close-range hail core causing significant differential phase shift in very short range path, is documented. The second storm, occurred on 21 August 2013, is a summer mesoscale convective system originated by the temperature gradient between sea and land surface, lasted a few hours and eventually flooded the city of Siracusa. The undergoing physical process, including the storm dynamics, is inferred by analysing the vertical sections of the polarimetric radar measurements. The high registered precipitation amount was fairly well reconstructed even though with a trend to underestimation at increasing distances. Several episodes of signal extinction clearly manifested during the mature stage of the observed supercell.

Characterization of Mediterranean hail-bearing storms using an operational polarimetric X-band radar

NASA Astrophysics Data System (ADS)

Vulpiani, G.; Baldini, L.; Roberto, N.

2015-11-01

This work documents the effective use of X-band radar observations for monitoring severe storms in an operational framework. Two severe hail-bearing Mediterranean storms that occurred in 2013 in southern Italy, flooding two important Sicilian cities, are described in terms of their polarimetric radar signatures and retrieved rainfall fields. The X-band dual-polarization radar operating inside the Catania airport (Sicily, Italy), managed by the Italian Department of Civil Protection, is considered here. A suitable processing is applied to X-band radar measurements. The crucial procedural step relies on the differential phase processing, being preparatory for attenuation correction and rainfall estimation. It is based on an iterative approach that uses a very short-length (1 km) moving window, allowing proper capture of the observed high radial gradients of the differential phase. The parameterization of the attenuation correction algorithm, which uses the reconstructed differential phase shift, is derived from electromagnetic simulations based on 3 years of drop size distribution (DSD) observations collected in Rome (Italy). A fuzzy logic hydrometeor classification algorithm was also adopted to support the analysis of the storm characteristics. The precipitation field amounts were reconstructed using a combined polarimetric rainfall algorithm based on reflectivity and specific differential phase. The first storm was observed on 21 February when a winter convective system that originated in the Tyrrhenian Sea, marginally hit the central-eastern coastline of Sicily, causing a flash flood in Catania. Due to an optimal location (the system is located a few kilometers from the city center), it was possible to retrieve the storm characteristics fairly well, including the amount of rainfall field at the ground. Extemporaneous signal extinction, caused by close-range hail core causing significant differential phase shift in a very short-range path, is documented. The second storm, on 21 August 2013, was a summer mesoscale convective system that originated from a Mediterranean low pressure system lasting a few hours that eventually flooded the city of Syracuse. The undergoing physical process, including the storm dynamics, is inferred by analyzing the vertical sections of the polarimetric radar measurements. The high registered amount of precipitation was fairly well reconstructed, although with a trend toward underestimation at increasing distances. Several episodes of signal extinction were clearly manifested during the mature stage of the observed supercells.

First principles calculations of the magnetic and hyperfine properties of Fe/N/Fe and Fe/O/Fe multilayers in the ground state of cohesive energy

NASA Astrophysics Data System (ADS)

dos Santos, A. V.; Samudio Pérez, C. A.; Muenchen, D.; Anibele, T. P.

2015-01-01

The ground state properties of Fe/N/Fe and Fe/O/Fe multilayers were investigated using the first principles calculations. The calculations were performed using the Linearized Augmented Plane Wave (LAPW) method implemented in the Wien2k code. A supercell consisting of one layer of nitride (or oxide) between two layers of Fe in the bcc structure was used to model the structure of the multilayer. The research in new materials also stimulated theoretical and experimental studies of iron-based nitrides due to their variety of structural and magnetic properties for the potential applications as in high strength steels and for high corrosion resistance. It is obvious from many reports that magnetic iron nitrides such as γ-Fe4N and α-Fe16N2 have interesting magnetic properties, among these a high magnetisation saturation and a high density crimp. However, although Fe-N films and multilayers have many potential applications, they can be produced in many ways and are being extensively studied from the theoretical point of view there is no detailed knowledge of their electronic structure. Clearly, efforts to understand the influence of the nitrogen atoms on the entire electronic structure are needed as to correctly interpret the observed changes in the magnetic properties when going from Fe-N bulk compounds to multilayer structures. Nevertheless, the N atoms are not solely responsible for electronics alterations in solid compounds. Theoretical results showed that Fe4X bulk compounds, where X is a variable atom with increasing atomic number (Z), the nature of bonding between X and adjacent Fe atoms changes from more covalent to more ionic and the magnetic moments of Fe also increase for Z=7, i.e. N. This is an indicative that atoms with a Z number higher than 7, i.e., O, can produce several new alterations in the entire magnetic properties of Fe multilayers. This paper presents the first results of an ab-initio electronic structure calculations, performed for Fe-N and Fe-O multilayers. Firstly, the formation energy and the cohesive energy of the multilayers are discussed. For optimised values, the cohesive energy of the multilayers to obtain the lattice parameters at the equilibrium ground state was used, i.e. a new methodology for this calculus was applied. Secondly, the magnetic properties and hyperfine interactions (magnetic field, electric field gradient and the isomer shift) of the iron atoms of the multilayers are discussed.

Design, Structure, and Optical Properties of Organic-Inorganic Perovskites Containing an Oligothiophene Chromophore.

PubMed

Mitzi, David B.; Chondroudis, Konstantinos; Kagan, Cherie R.

1999-12-27

A quaterthiophene derivative, 5,5' "-bis(aminoethyl)-2,2':5',2' ':5' ',2' "-quaterthiophene (AEQT), has been selected for incorporation within the layered organic-inorganic perovskite structure. In addition to having an appropriate molecular shape and two tethering aminoethyl groups to bond to the inorganic framework, AEQT is also a dye and can influence the optical properties of lead(II) halide-based perovskites. Crystals of C(20)H(22)S(4)N(2)PbBr(4) were grown from a slowly cooled aqueous solution containing lead(II) bromide and quaterthiophene derivative (AEQT.2HBr) salts. The new layered perovskite adopts a monoclinic (C2/c) subcell with the lattice parameters a = 39.741(2) Å, b = 5.8420(3) Å, c = 11.5734(6) Å, beta = 92.360(1) degrees, and Z = 4. Broad superstructure peaks are observed in the X-ray diffraction data, indicative of a poorly ordered, doubled supercell along both the a and b axes. The quaterthiophene segment of AEQT(2+) is nearly planar, with a syn-anti-syn relationship between adjacent thiophene rings. Each quaterthiophene chromophore is ordered between nearest-neighbor lead(II) bromide sheets in a herringbone arrangement with respect to neighboring quaterthiophenes. Room temperature optical absorption spectra for thermally ablated films of the perovskites (AEQT)PbX(4) (X = Cl, Br, I) exhibit an exciton peak arising from the lead(II) halide sheets, along with absorption from the quaterthiophene moiety. No evidence of the inorganic sheet excitonic transition is observed in the photoluminescence spectra for any of the chromophore-containing perovskites. However, strong quaterthiophene photoluminescence is observed for X = Cl, with an emission peak at approximately lambda(max) = 532 nm. Similar photoluminescence is observed for the X = Br and I materials, but with substantial quenching, as the inorganic layer band gap decreases relative to the chromophore HOMO-LUMO gap.

Band-gap engineering of La1-x Nd x AlO3 (x = 0, 0.25, 0.50, 0.75, 1) perovskite using density functional theory: A modified Becke Johnson potential study

NASA Astrophysics Data System (ADS)

Sandeep; D, P. Rai; A, Shankar; M, P. Ghimire; Anup Pradhan, Sakhya; T, P. Sinha; R, Khenata; S, Bin Omran; R, K. Thapa

2016-06-01

The structural, electronic, and magnetic properties of the Nd-doped Rare earth aluminate, La1-x Nd x AlO3 (x = 0% to 100%) alloys are studied using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory. The effects of the Nd substitution in LaAlO3 are studied using the supercell calculations. The computed electronic structure with the modified Becke-Johnson (mBJ) potential based approximation indicates that the La1-x Nd x AlO3 alloys may possess half-metallic (HM) behaviors when doped with Nd of a finite density of states at the Fermi level (E F). The direct and indirect band gaps are studied each as a function of x which is the concentration of Nd-doped LaAlO3. The calculated magnetic moments in the La1-x Nd x AlO3 alloys are found to arise mainly from the Nd-4f state. A probable half-metallic nature is suggested for each of these systems with supportive integral magnetic moments and highly spin-polarized electronic structures in these doped systems at E F. The observed decrease of the band gap with the increase in the concentration of Nd doping in LaAlO3 is a suitable technique for harnessing useful spintronic and magnetic devices. Project supported by the DST-SERB, Dy (Grant No. SERB/3586/2013-14), the UGCBSR, FRPS (Grant No. F.30-52/2014), the UGC (New Delhi, India) Inspire Fellowship DST (India), and the Deanship of Scientific Research at King Saud University (Grant No. RPG-VPP-088). M P Ghimire thanks the Alexander von Humboldt Foundation, Germany for the financial support.

An Extreme Hailstorm on 27 July 2017 in Istanbul, Turkey: Synoptic Scale Circulation and Thermodynamic Evaluation

NASA Astrophysics Data System (ADS)

Baltaci, Hakki; Akkoyunlu, Bulent Oktay; Tayanc, Mete

2018-03-01

During the afternoon hours of July 27, 2017, an extreme hailstorm struck the most populated city of Turkey, Istanbul. This rapidly growing supercell which produces large hail led to numerous injuries and damaged automobiles, houses, aircrafts, crops, and infrastructure of the city. As a result of the movement of the cut-off cyclone from Middle East to western Turkey, warm air advection penetrated over Marmara, and the land surface temperature of Istanbul reached 34 °C (5 °C above the mean). The transport of significant amount of moisture, which was caused by excessive heating of Marmara Sea surface temperatures (24.9 °C), to the low levels of the atmosphere by strong southwesterly winds enabled the increase of low-level moisture convergence. Both abnormal temperature differences between land and 500-hPa level (41.5 °C) and excessive wind shear values (20.3 m/s) between surface and 6 km above ground level (AGL) increased the thermal instability and updraft conditions of the baroclinic atmosphere. This condition resulted in thunderstorms, stormy and gale wind gusts (31.9 m/s 15:20 UTC), extreme lightning activity (totally 2696 cloud-to-ground and 5791 intracloud), large hailstones between 3-6 cm diameter and high hourly precipitation amounts (38.7, 36.2, 29.8, and 27.2 mm in Sisli, Kadikoy, Uskudar, and Fatih regions, respectively, between 14:00 and 15:00 UTC) in the urban settlements of the city. The stability indices, Showalter, K, Total of totals, SWEAT, and CAPE also showed the high probability of severe thunderstorm occurrence over Istanbul. Based on a comparison among these five indices, the SWEAT index is most appropriate to represent the atmospheric conditions over the city owing to low-level moisture, warm air advection, and low and mid-level wind speed terms in its equation.

A modeling of the structure and favorable H-docking sites and defects for the high-pressure silica polymorph stishovite

NASA Astrophysics Data System (ADS)

Gibbs, G. V.; Cox, D. F.; Ross, N. L.

Employing first-principles methods, the docking sites for H were determined and H, Al, and vacancy defects were modeled with an infinite periodic array of super unit cells each consisting of 27 contiguous symmetry nonequivalent unit cells of the crystal structure of stishovite. A geometry optimization of the super-cell structure reproduces the observed bulk structure within the experimental error when P1 translational symmetry was assumed and an array of infinite extent was generated. A mapping of the valence electrons for the structure displays mushroom-shaped isosurfaces on the O atom, one on each side of the plane of the OSi3 triangle in the nonbonded region. An H atom, placed in a cell near the center of the super cell, was found to dock upon geometry optimization at a distance of 1.69 Å from the O atom with the OH vector oriented nearly perpendicular to the plane of the triangle such that the OH vector makes a angle of 91° with respect to [001]. However, an optimization of a super cell with an Al atom replacing Si and an H atom placed nearby in a centrally located cell resulted in an OH distance of 1.02 Å with the OH vector oriented perpendicular to [001] as observed in infrared studies. The geometry-optimized position of the H atom was found to be in close agreement with that (0.44, 0.12, 0.0) determined in an earlier study of the theoretical electron density distribution. The docking of the H atom at this site was found to be 330 kJ mol-1 more stable than a docking of the atom just off the shared OO edge of the octahedra as determined for rutile. A geometry optimization of a super cell with a missing Si generated a vacant octahedra that is 20% larger than that of the SiO6 octahedra. The valence electron density distribution displayed by the two-coordinate O atoms that coordinate the vacant octahedral site is very similar to those displayed by the bent SiOSi angles in coesite. The internal distortions induced by the defect were found to diminish rather rapidly with distance, with the structure annealing to that observed in the bulk crystal to within about three coordination spheres.

Defect ordering in YBa 2Cu 3O 6.5 and YBa 2Cu 3O 6.6: Synthesis and characterization by neutron and electron diffraction

NASA Astrophysics Data System (ADS)

Lin, Y. P.; Greedan, J. E.; O'Reilly, A. H.; Reimers, J. N.; Stager, C. V.; Post, M. L.

1990-02-01

Polycrystalline samples of YBa 2Cu 3O 6.5 and YBa 2Cu 3O 6.6 were prepared by oxygen titration of YBa 2 Cu 3O 6.0 at 450°C followed by slow cooling to room temperature. Both samples showed evidence for the a' = 2a supercell in individual grains by electron diffraction as reported previously. In addition the superlattice was observed in neutron powder diffraction indicating that the bulk material is also well ordered. In this study the YBa 2Cu 3O 6.6 phase showed longer correlation lengths for ordering along both a* and b* than YBa 2Cu 3O 6.5. For the former compound the powder-averaged, sample-averaged a* correlation distance is 26A˚from neutron diffraction. Analysis of electron diffraction profiles on selected single crystals give correlation lengths along a*, b*, and c* of 100, 200, and 50A˚, respectively. Dark field imaging discloses the presence of striped, ordered domains elongated along b* with a distribution of sizes. Both neutron diffraction and dark field imaging indicate that the volume fraction of the ordered domains is about 50%. A correlation is noted between the Meissner Effect and the extent of defect ordering in the bulk samples of the two phases.

Electronic Structure of p- and n-Type Doping Impurities in Cubic Gallium Nitride

NASA Astrophysics Data System (ADS)

Pentaleri, E. A.; Gubanov, V. A.; Fong, C. Y.; Klein, B. M.

1996-03-01

LMTO-TB calculations were performed to investigate the electronic structure of C, Be, Mg, Si, Zn, and Cd substitutional impurities in cubic GaN (c-GaN). The calculations used 128-site supercells consisting of 64-atoms. Empty spheres of two types occupied the remaining sites. Semi-core Ga 3d states were treated explicitly as valence states. Both amphoteric substitutions were considered for C and Si impurities, while only cation-site substitutions were considered for Be, Mg, Zn, and Cd. All metal impurities formed partially occupied impurity states at the VB edge, which may result in p-type conductivity. C and Si impurities substituted at anion sites form sharp resonances in the gap, and are inactive in creating either p- or n-type carriers. Likewise, cation-site C substitutions introduce to the middle of the band gap strongly localized states that are inactive in carrier formation. Cation-site Si substitutions form an impurity sub-band at the CB edge, leading to n-type conductivity. The DOS at the Fermi level for each impurity-doped c-GaN crystal is used to estimate the most effective p-type doping impurities. The wave-function composition, space, and energy localization is analyzed for different impurities via projections onto the orbital basis and atomic coordinational spheres, and by examining calculated charge-density distributions.

Optimal Alignment of Structures for Finite and Periodic Systems.

PubMed

Griffiths, Matthew; Niblett, Samuel P; Wales, David J

2017-10-10

Finding the optimal alignment between two structures is important for identifying the minimum root-mean-square distance (RMSD) between them and as a starting point for calculating pathways. Most current algorithms for aligning structures are stochastic, scale exponentially with the size of structure, and the performance can be unreliable. We present two complementary methods for aligning structures corresponding to isolated clusters of atoms and to condensed matter described by a periodic cubic supercell. The first method (Go-PERMDIST), a branch and bound algorithm, locates the global minimum RMSD deterministically in polynomial time. The run time increases for larger RMSDs. The second method (FASTOVERLAP) is a heuristic algorithm that aligns structures by finding the global maximum kernel correlation between them using fast Fourier transforms (FFTs) and fast SO(3) transforms (SOFTs). For periodic systems, FASTOVERLAP scales with the square of the number of identical atoms in the system, reliably finds the best alignment between structures that are not too distant, and shows significantly better performance than existing algorithms. The expected run time for Go-PERMDIST is longer than FASTOVERLAP for periodic systems. For finite clusters, the FASTOVERLAP algorithm is competitive with existing algorithms. The expected run time for Go-PERMDIST to find the global RMSD between two structures deterministically is generally longer than for existing stochastic algorithms. However, with an earlier exit condition, Go-PERMDIST exhibits similar or better performance.

Investigation of hydrogen interaction with defects in zirconia

NASA Astrophysics Data System (ADS)

Melikhova, O.; Kuriplach, J.; Čížek, J.; Procházka, I.; Brauer, G.; Anwand, W.

2010-04-01

Defect studies of a ZrO2 + 9 mol. % Y2O3 single crystal were performed in this work using a high resolution positron lifetime spectroscopy combined with slow positron implantation spectroscopy. In order to elucidate the nature of positron trapping sites observed experimentally, the structural relaxations of several types of vacancy-like defects in zirconia were performed and positron characteristics for them were calculated. Relaxed atomic configurations of studied defects were obtained by means of ab initio pseudopotential method within the supercell approach. Theoretical calculations indicated that neither oxygen vacancies nor their neutral complexes with substitute yttrium atoms are capable of positron trapping. On the other hand, zirconium vacancies are deep positron traps and are most probably responsible for the saturated positron trapping observed in yttria stabilized zirconia single crystals. However, the calculated positron lifetime for zirconium vacancy is apparently longer than the experimental value corresponding to a single-component spectrum measured for the cubic ZrO2 + 9 mol. % Y2O3 single crystal. It was demonstrated that this effect can be explained by hydrogen trapped in zirconium vacancies. On the basis of structure relaxations, we found that zirconium vacancy - hydrogen complexes represent deep positron traps with the calculated lifetime close to the experimental one. In zirconium vacancy - hydrogen complexes the hydrogen atom forms an O-H bond with one of the nearest neighbour oxygen atoms. The calculated bond length is close to 1 Å.

Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K.

PubMed

Mondal, Arobendo; Gaultois, Michael W; Pell, Andrew J; Iannuzzi, Marcella; Grey, Clare P; Hutter, Jürg; Kaupp, Martin

2018-01-09

Large-scale computations of nuclear magnetic resonance (NMR) shifts for extended paramagnetic solids (pNMR) are reported using the highly efficient Gaussian-augmented plane-wave implementation of the CP2K code. Combining hyperfine couplings obtained with hybrid functionals with g-tensors and orbital shieldings computed using gradient-corrected functionals, contact, pseudocontact, and orbital-shift contributions to pNMR shifts are accessible. Due to the efficient and highly parallel performance of CP2K, a wide variety of materials with large unit cells can be studied with extended Gaussian basis sets. Validation of various approaches for the different contributions to pNMR shifts is done first for molecules in a large supercell in comparison with typical quantum-chemical codes. This is then extended to a detailed study of g-tensors for extended solid transition-metal fluorides and for a series of complex lithium vanadium phosphates. Finally, lithium pNMR shifts are computed for Li 3 V 2 (PO 4 ) 3 , for which detailed experimental data are available. This has allowed an in-depth study of different approaches (e.g., full periodic versus incremental cluster computations of g-tensors and different functionals and basis sets for hyperfine computations) as well as a thorough analysis of the different contributions to the pNMR shifts. This study paves the way for a more-widespread computational treatment of NMR shifts for paramagnetic materials.

Thermal Decomposition Mechanism of CL-20 at Different Temperatures by ReaxFF Reactive Molecular Dynamics Simulations.

PubMed

Wang, Fuping; Chen, Lang; Geng, Deshen; Wu, Junying; Lu, Jianying; Wang, Chen

2018-04-26

Hexanitrohexaazaisowurtzitane (CL-20) has a high detonation velocity and pressure, but its sensitivity is also high, which somewhat limits its applications. Therefore, it is important to understand the mechanism and characteristics of thermal decomposition of CL-20. In this study, a ε-CL-20 supercell was constructed and ReaxFF-lg reactive molecular dynamics simulations were performed to investigate thermal decomposition of ε-CL-20 at various temperatures (2000, 2500, 2750, 3000, 3250, and 3500 K). The mechanism of thermal decomposition of CL-20 was analyzed from the aspects of potential energy evolution, the primary reactions, and the intermediate and final product species. The effect of temperature on thermal decomposition of CL-20 is also discussed. The initial reaction path of thermal decomposition of CL-20 is N-NO 2 cleavage to form NO 2 , followed by C-N cleavage, leading to the destruction of the cage structure. A small number of clusters appear in the early reactions and disappear at the end of the reactions. The initial reaction path of CL-20 decomposition is the same at different temperatures. However, as the temperature increases, the decomposition rate of CL-20 increases and the cage structure is destroyed earlier. The temperature greatly affects the rate constants of H 2 O and N 2 , but it has little effect on the rate constants of CO 2 and H 2 .

The First 24 Years of Reverse Monte Carlo Modelling, Budapest, Hungary, 20-22 September 2012

NASA Astrophysics Data System (ADS)

Keen, David A.; Pusztai, László

2013-11-01

This special issue contains a collection of papers reflecting the content of the fifth workshop on reverse Monte Carlo (RMC) methods, held in a hotel on the banks of the Danube in the Budapest suburbs in the autumn of 2012. Over fifty participants gathered to hear talks and discuss a broad range of science based on the RMC technique in very convivial surroundings. Reverse Monte Carlo modelling is a method for producing three-dimensional disordered structural models in quantitative agreement with experimental data. The method was developed in the late 1980s and has since achieved wide acceptance within the scientific community [1], producing an average of over 90 papers and 1200 citations per year over the last five years. It is particularly suitable for the study of the structures of liquid and amorphous materials, as well as the structural analysis of disordered crystalline systems. The principal experimental data that are modelled are obtained from total x-ray or neutron scattering experiments, using the reciprocal space structure factor and/or the real space pair distribution function (PDF). Additional data might be included from extended x-ray absorption fine structure spectroscopy (EXAFS), Bragg peak intensities or indeed any measured data that can be calculated from a three-dimensional atomistic model. It is this use of total scattering (diffuse and Bragg), rather than just the Bragg peak intensities more commonly used for crystalline structure analysis, which enables RMC modelling to probe the often important deviations from the average crystal structure, to probe the structures of poorly crystalline or nanocrystalline materials, and the local structures of non-crystalline materials where only diffuse scattering is observed. This flexibility across various condensed matter structure-types has made the RMC method very attractive in a wide range of disciplines, as borne out in the contents of this special issue. It is however important to point out that since the method is akin to a structural refinement method (albeit with some inbuilt Monte Carlo 'randomness'), high-quality data are needed to yield the best structural models. In this regard it is particularly pleasing to see the continued (planned and actual) growth in diffractometers at neutron and synchrotron x-ray facilities that have been designed with total scattering in mind. Since the previous RMC workshop in 2009 [2] (and indeed the earlier workshops in 2006 [3] and 2003 [4]) there have been several developments in the technique and in the range of its application. It is good to see that the program RMCProfile [5] is now being used as a refinement tool in a wide range of crystalline materials spanning molecular crystals, proton conductors and spinels. This is one of the growth areas in recent years; crystalline supercell models are constructed by replicating the average unit cell contents and the atoms are then relaxed using the RMC method to fit the data, while maintaining appropriate atom connectivity. This refined supercell is then investigated to determine how the average structure has changed to accommodate defects, local distortions, molecular rotations etc. There have also been technical developments to enhance the total scattering and RMC method as seen in the papers on new ways to process x-ray total scattering data, on the analysis of molecular liquid structures using a new version of RMC_POT [6], the program SPINVERT for determining disordered magnetic structures from magnetic diffuse scattering and papers concerned with other algorithmic improvements. These are all in addition to some excellent papers on the structures of amorphous materials, liquids and solutions using more established RMC methods. Many of the papers have been written by RMC workshop participants. We are pleased that the workshop enabled students and other young researchers to gain a deeper understanding of the RMC method at the start of their scientific careers. It is our hope that the collection of research papers within this special issue will communicate the vibrancy of this field to the wider scientific community by showing the current 'state of the art' research opportunities using the RMC method. Furthermore, by including a small number of papers from colleagues working on similar disordered problems with complementary analysis techniques, we hope that the RMC method may be placed in a broader scientific context. Acknowledgments We are very grateful to IOP Publishing for their willingness to publish this collection of papers which celebrates the 24th anniversary of the first RMC publication in a special issue of Journal of Physics: Condensed Matter and for their co-ordination during the refereeing process. References [1] McGreevy R L 2001 J. Phys.: Condens. Matter 13 R877 [2] Keen D A and Pusztai L (ed) 2010 J. Phys.: Condens. Matter 22 (Special issue on the first 21 years of reverse Monte Carlo modelling) [3] Keen D A and Pusztai L (ed) 2007 J. Phys.: Condens. Matter 19 (Special issue on the first eighteen years of reverse Monte Carlo modelling) [4] Keen D A, Pusztai L and Dove M T (ed) 2005 J. Phys.: Condens. Matter 17 (Special issue on the first fifteen years of reverse Monte Carlo modelling) [5] Tucker M G, Keen D A, Dove M T, Goodwin A L and Hui Q 2007 J. Phys.: Condens. Matter 19 335218 [6] Gereben O and Pusztai L 2012 J. Comput. Chem. 33 2285 Reverse Monte Carlo modelling The First 24 Years of Reverse Monte Carlo Modelling, Budapest, Hungary, 20-22 September 2012David A Keen and László Pusztai Conformational analysis of bis(methylthio)methane and diethyl sulfide molecules in the liquid phase: reverse Monte Carlo studies using classical interatomic potential functionsOrsolya Gereben and László Pusztai Towards a robust ad hoc data correction approach that yields reliable atomic pair distribution functions from powder diffraction dataSimon J L Billinge and Christopher L Farrow The atomic scale structure of CXV carbon: wide-angle x-ray scattering and modeling studiesL Hawelek, A Brodka, J C Dore, V Honkimaki and A Burian Local structure correlations in plastic cyclohexane—a reverse Monte Carlo studyNicholas P Funnell, Martin T Dove, Andrew L Goodwin, Simon Parsons and Matthew G Tucker Neutron powder diffraction and molecular dynamics study of superionic SrBr2S Hull, S T Norberg, S G Eriksson and C E Mohn Atomic order and cluster energetics of a 17 wt% Si-based glass versus the liquid phaseG S E Antipas, L Temleitner, K Karalis, L Pusztai and A Xenidis Total scattering analysis of cation coordination and vacancy pair distribution in Yb substituted Ō-Bi2O3G S E Antipas, L Temleitner, K Karalis, L Pusztai and A Xenidis Modification of the sampling algorithm for reverse Monte Carlo modeling with an insufficient data setSatoshi Sato and Kenji Maruyama The origin of diffuse scattering in crystalline carbon tetraiodideTemleitner and L Pusztai Silver environment and covalent network rearrangement in GeS3-Ag glassesL Rátkai, I Kaban, T Wágner, J Kolár, S Valková, Iva Voleská, B Beuneu and P Jóvári Reverse Monte Carlo study of spherical sample under non-periodic boundary conditions: the structure of Ru nanoparticles based on x-ray diffraction dataOrsolya Gereben and Valeri Petkov Total neutron scattering investigation of the structure of a cobalt gallium oxide spinel prepared by solvothermal oxidation of gallium metalHelen Y Playford, Alex C Hannon, Matthew G Tucker, Martin R Lees and Richard I Walton The structure of water in solutions containing di- and trivalent cations by empirical potential structure refinementDaniel T Bowron and Sofia Díaz Moreno The proton conducting electrolyte BaTi0.5In0.5O2.75: determination of the deuteron site and its local environmentStefan T Norberg, Seikh M H Rahman, Stephen Hull, Christopher S Knee and Sten G Eriksson Acidic properties of aqueous phosphoric acid solutions: a microscopic viewI Harsányi, L Pusztai, P Jóvári and B Beuneu Comparison of the atomic level structure of the plastic crystalline and liquid phases of CBr2Cl2: neutron diffraction and reverse Monte Carlo modellingSzilvia Pothoczki1, László Temleitner, Luis Carlos Pardo, Gabriel Julio Cuello, Muriel Rovira-Esteva and Josep Lluis Tamarit Insights into the determination of molecular structure from diffraction data using a Bayesian algorithmA Henao, M Rovira-Esteva, A Vispa, J Ll Tamarit, E Guardia and L C Pardo Nanostructure determination from the pair distribution function: a parametric study of the INVERT approachMatthew J Cliffe and Andrew L Goodwin Empirical potential structure refinement of semi-crystalline polymer systems: polytetrafluoroethylene and polychlorotrifluoroethyleneA K Soper, K Page and A Llobet spinvert: a program for refinement of paramagnetic diffuse scattering dataJoseph A M Paddison, J Ross Stewart and Andrew L Goodwin Inter-molecular correlations in liquid Se2Br2Hironori Shimakura, Yukinobu Kawakita, Koji Ohara, László Pusztai, Yuiko Wakisaka and Shin'ichi Takeda RMCgui: a new interface for the workflow associated with running Reverse Monte Carlo simulationsMartin T Dove and Gary Rigg

Towards evaluating the intensity of convective systems by using GPS radio occultation profiles

NASA Astrophysics Data System (ADS)

Biondi, Riccardo; Steiner, Andrea K.; Kirchengast, Gottfried

2015-04-01

Deep convective systems, also more casually often just called storms, are destructive weather phenomena causing every year many deaths, injuries and damages and accounting for major economic losses in several countries. The number and intensity of such phenomena increased over the last decades in some areas of the globe, including Europe. Damages are mostly caused by strong winds and heavy rain and these parameters are strongly connected to the structure of the storm. Convection over land is usually stronger and deeper than over the ocean and some convective systems, known as supercells, also develop tornadoes through processes which are still mostly unclear. The intensity forecast and monitoring of convective systems is one of the major challenges for meteorology because in-situ measurements during extreme events are too sparse or not reliable and most ongoing satellite missions do not provide suitable time/space coverage. With this study we propose a new method for detecting the convection intensity in terms of rain rate and surface wind speed by using meteorological surface measurements in combination with atmospheric profiles from Global Positioning System (GPS) radio occultation observations, which are available in essentially all weather conditions and with global coverage. The analysis of models indicated a relationship between the cloud top altitude and the intensity of a storm. We thus use GPS radio occultation bending angle profiles for detecting the storm's cloud top altitude and we correlate this value to the rain rate and wind speed measured by meteorological station networks in two different regions, the WegenerNet climate station network (South-Eastern Styria, Austria) and the Atmospheric Radiation Measurement site (ARM, Southern Great Plains, USA), respectively. The results show a good correlation between the cloud top altitude and the maximum rain rate in the monitored areas, while this is not found for maximum wind speed. We conclude from this initial study that for land convective systems the cloud top altitude is strongly connected to the rain intensity and that GPS radio occultation observations show encouraging potential to improve the intensity nowcasting and detection of such kind of severe weather phenomena.

Ionospheric disturbances detected by high-resolution GPS-TEC observations after an earthquake and a tornado

NASA Astrophysics Data System (ADS)

Tsugawa, Takuya; Otsuka, Yuichi; Saito, Akinori; Ishii, Mamoru; Nishioka, Michi

Ionospheric disturbances following the 2011 Tohoku earthquake and the 2013 Moore tornado were observed by high-resolution GPS total electron content (TEC) observations using dense GPS receiver networks. After the 2011 Tohoku earthquake, concentric waves with short propagation distance propagated in the radial direction in the propagation velocity of 3,457, 783, 423 m/s for the first, second, third peak, respectively. Following these waves, concentric waves with long propagation distance appeared to propagate at the velocity of 138-288 m/s. In the vicinity of the epicenter, sudden TEC depletions and short-period oscillations with a period of approximately 4 minutes were also observed. The center of these ionospheric variations, termed the "ionospheric epicenter", corresponded to the tsunami source. Comparing to the results of a numerical simulation using non-hydrostatic compressible atmosphere-ionosphere model, the first peak of circular wave would be caused by the acoustic waves generated from the propagating Rayleigh wave. The second and third waves would be caused by atmospheric gravity waves excited in the lower ionosphere due to the acoustic wave propagations from the tsunami source. The fourth and following waves are considered to be caused by the atmospheric gravity waves induced by the wavefronts of traveling tsunami. After the EF5 tornado hit Moore, Oklahoma, USA, on 20 May 2013, clear concentric waves and short-period oscillations were observed. These concentric waves were non-dispersive waves with a horizontal wavelength of approximately 120 km and a period of approximately 13 minutes. They were observed for more than seven hours throughout North America. TEC oscillations with a period of approximately 4 minutes were also observed in the south of Moore for more than eight hours. Comparison between the GPS-TEC observations and the infrared cloud images from the GOES satellite indicates that the concentric waves and the short-period oscillations would be caused by supercell-induced atmospheric gravity waves and acoustic resonances, respectively. In this presentation, we will introduce the observational results of these ionospheric disturbances and discuss about the mechanism of concentric waves and short-period oscillations observed in both events.

Investigation of the passage of a derecho in Belgium

NASA Astrophysics Data System (ADS)

Hamid, Karim

2012-04-01

From the 7th July, 2010 until 14th July, 2010, a heat wave dominated the weather in Belgium. Three major storm situations occurred during this period and all three caused severe damage. In this paper, we discuss the last storm case of 14th July. That day, a quasi-linear convective system (QLCS) crossed parts of France, Belgium and the Netherlands and caused very important wind damages and at least 2 people were killed. Most of the damage was caused by straight-line wind but at least one tornado was observed over the north of the Netherlands. This complex was induced in a very favorable synoptic configuration for severe weather and also the timing of the storm was favorable. In the frame of the Supercell project at the RMI, a damage survey was made of one of the most affected regions, which yielded useful information about the origin of the losses. Careful examination of the radar imagery revealed some connections between internal mesovortices and tracks of enhanced damage. As far as known, this paper is the first description of a derecho in Belgium. It is also the first time a connection is shown between some mesovortices and several damage tracks over the country. During the evolution of the QLCS, several examples of successive vortices were found in front of the system. Several of the vortices were accompanied by a tornado or a funnel cloud and the damage was typically concentrated along elongated tracks.

Dynamic instabilities in strongly correlated VSe2 monolayers and bilayers

NASA Astrophysics Data System (ADS)

Esters, Marco; Hennig, Richard G.; Johnson, David C.

2017-12-01

With the emergence of graphene and other two-dimensional (2D) materials, transition-metal dichalcogenides have been investigated intensely as potential 2D materials using experimental and theoretical methods. VSe2 is an especially interesting material since its bulk modification exhibits a charge-density wave (CDW), the CDW is retained even for few-layer nanosheets, and monolayers of VSe2 are predicted to be ferromagnetic. In this work, we show that electron correlation has a profound effect on the magnetic properties and dynamic stability of VSe2 monolayers and bilayers. Including a Hubbard-U term in the density-functional-theory calculations strongly affects the magnetocrystalline anisotropy in the 1 T -VSe2 structure while leaving the 2 H -polytype virtually unchanged. This demonstrates the importance of electronic correlations for the electrical and magnetic properties of 1 T -VSe2 . The Hubbard-U term changes the dynamic stability and the presence of imaginary modes of ferromagnetic 1 T -VSe2 while affecting only the amplitudes in the nonmagnetic phase. The Fermi surface of nonmagnetic 1 T -VSe2 allows for nesting along the CDW vector, but it plays no role in ferromagnetic 1 T -VSe2 . Following the eigenvectors of the soft modes in nonmagnetic 1 T -VSe2 monolayers yields a CDW structure with a 4 ×4 supercell and Peierls-type distortion in the atomic positions and electronic structure. The magnetic order indicates the potential for spin-density-wave structures.

Three-dimensional mesoscale heterostructures of ZnO nanowire arrays epitaxially grown on CuGaO2 nanoplates as individual diodes.

PubMed

Forticaux, Audrey; Hacialioglu, Salih; DeGrave, John P; Dziedzic, Rafal; Jin, Song

2013-09-24

We report a three-dimensional (3D) mesoscale heterostructure composed of one-dimensional (1D) nanowire (NW) arrays epitaxially grown on two-dimensional (2D) nanoplates. Specifically, three facile syntheses are developed to assemble vertical ZnO NWs on CuGaO2 (CGO) nanoplates in mild aqueous solution conditions. The key to the successful 3D mesoscale integration is the preferential nucleation and heteroepitaxial growth of ZnO NWs on the CGO nanoplates. Using transmission electron microscopy, heteroepitaxy was found between the basal planes of CGO nanoplates and ZnO NWs, which are their respective (001) crystallographic planes, by the observation of a hexagonal Moiré fringes pattern resulting from the slight mismatch between the c planes of ZnO and CGO. Careful analysis shows that this pattern can be described by a hexagonal supercell with a lattice parameter of almost exactly 11 and 12 times the a lattice constants for ZnO and CGO, respectively. The electrical properties of the individual CGO-ZnO mesoscale heterostructures were measured using a current-sensing atomic force microscopy setup to confirm the rectifying p-n diode behavior expected from the band alignment of p-type CGO and n-type ZnO wide band gap semiconductors. These 3D mesoscale heterostructures represent a new motif in nanoassembly for the integration of nanomaterials into functional devices with potential applications in electronics, photonics, and energy.

Experimental evidence of six-fold oxygen coordination for phosphorus and XANES calculations

NASA Astrophysics Data System (ADS)

Flank, A.-M.; Trcera, N.; Brunet, F.; Itié, J.-P.; Irifune, T.; Lagarde, P.

2009-11-01

Phosphorus, a group V element, has always been found so far in minerals, biological systems and synthetic compounds with an oxygen coordination number of four (i.e, PO4 groups). We demonstrate here using phosphorus K-edge XANES spectroscopy that this element can also adopt a six-fold oxygen coordination (i.e, PO6 groups). This new coordination was achieved in AlPO4 doped SiO2 stishovite synthesized at 18 GPa and 1873 K and quenched down to ambient conditions. The well-crystallized P-bearing stishovite grains (up to 100μm diameter) were embedded in the back-transformation products of high pressure form of AlPO4 matrix. They were identified by elemental mapping (μ-XRF). μ-XANES spectra collected at the Si and P K edges in the Si rich region with a very low concentration of P present striking resemblance, Si itself being characteristic of pure stishovite. We can therefore infer that phosphorus in the corresponding stishovite crystal is involved in an octahedral coordination made of six oxygen atoms. First principle XANES calculations using a plane-wave density functional formalism with core-hole effects treated in a supercell approach at the P K edge for a P atom substituting an Si one in the stishovite structure confirm this assertion. This result shows that in the lower-mantle where all silicon is six-fold coordinated, phosphorus has the crystal-chemical ability to remain incorporated into silicate structures.

Modifying scoping codes to accurately calculate TMI-cores with lifetimes greater than 500 effective full-power days

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bai, D.; Levine, S.L.; Luoma, J.

1992-01-01

The Three Mile Island unit 1 core reloads have been designed using fast but accurate scoping codes, PSUI-LEOPARD and ADMARC. PSUI-LEOPARD has been normalized to EPRI-CPM2 results and used to calculate the two-group constants, whereas ADMARC is a modern two-dimensional, two-group diffusion theory nodal code. Problems in accuracy were encountered for cycles 8 and higher as the core lifetime was increased beyond 500 effective full-power days. This is because the heavier loaded cores in both {sup 235}U and {sup 10}B have harder neutron spectra, which produces a change in the transport effect in the baffle reflector region, and the burnablemore » poison (BP) simulations were not accurate enough for the cores containing the increased amount of {sup 10}B required in the BP rods. In the authors study, a technique has been developed to take into account the change in the transport effect in the baffle region by modifying the fast neutron diffusion coefficient as a function of cycle length and core exposure or burnup. A more accurate BP simulation method is also developed, using integral transport theory and CPM2 data, to calculate the BP contribution to the equivalent fuel assembly (supercell) two-group constants. The net result is that the accuracy of the scoping codes is as good as that produced by CASMO/SIMULATE or CPM2/SIMULATE when comparing with measured data.« less

Double negatively charged carbon vacancy at the h- and k-sites in 4H-SiC: Combined Laplace-DLTS and DFT study

NASA Astrophysics Data System (ADS)

Capan, Ivana; Brodar, Tomislav; Pastuović, Željko; Siegele, Rainer; Ohshima, Takeshi; Sato, Shin-ichiro; Makino, Takahiro; Snoj, Luka; Radulović, Vladimir; Coutinho, José; Torres, Vitor J. B.; Demmouche, Kamel

2018-04-01

We present results from combined Laplace-Deep Level Transient Spectroscopy (Laplace-DLTS) and density functional theory studies of the carbon vacancy (VC) in n-type 4H-SiC. Using Laplace-DLTS, we were able to distinguish two previously unresolved sub-lattice-inequivalent emissions, causing the broad Z1/2 peak at 290 K that is commonly observed by conventional DLTS in n-type 4H-SiC. This peak has two components with activation energies for electron emission of 0.58 eV and 0.65 eV. We compared these results with the acceptor levels of VC obtained by means of hybrid density functional supercell calculations. The calculations support the assignment of the Z1/2 signal to a superposition of emission peaks from double negatively charged VC defects. Taking into account the measured and calculated energy levels, the calculated relative stability of VC in hexagonal (h) and cubic (k) lattice sites, as well as the observed relative amplitude of the Laplace-DLTS peaks, we assign Z1 and Z2 to VC(h) and VC(k), respectively. We also present the preliminary results of DLTS and Laplace-DLTS measurements on deep level defects (ET1 and ET2) introduced by fast neutron irradiation and He ion implantation in 4H-SiC. The origin of ET1 and ET2 is still unclear.

Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy

NASA Astrophysics Data System (ADS)

Kim, Do-Hyun; Kim, Hag-Soo; Song, Min Woo; Lee, Seunghyun; Lee, Sang Yun

2017-05-01

Hexagonal boron nitride (h-BN) is an electrical insulator with a large band gap of 5 eV and a good thermal conductor of which melting point reaches about 3000 °C. Due to these properties, much attention was given to the thermal stability rather than the electrical properties of h-BN experimentally and theoretically. In this study, we report calculations that the electronic structure of monolayer h-BN can be influenced by the presence of a vacancy defect which leads to a geometric deformation in the hexagonal lattice structure. The vacancy was varied from mono- to tri-vacancy in a supercell, and different defective structures under the same vacancy density were considered in the case of an odd number of vacancies. Consequently, all cases of vacancy defects resulted in a geometric distortion in monolayer h-BN, and new energy states were created between valence and conduction band with the Fermi level shift. Notably, B atoms around vacancies attracted one another while repulsion happened between N atoms around vacancies, irrespective of vacancy density. The calculation of formation energy revealed that multi-vacancy including more B-vacancies has much lower formation energy than vacancies with more N-vacancies. This work suggests that multi-vacancy created in monolayer h-BN will have more B-vacancies and that the presence of multi-vacancy can make monolayer h-BN electrically conductive by the new energy states and the Fermi level shift.

Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy.

PubMed

Kim, Do-Hyun; Kim, Hag-Soo; Song, Min Woo; Lee, Seunghyun; Lee, Sang Yun

2017-01-01

Hexagonal boron nitride (h-BN) is an electrical insulator with a large band gap of 5 eV and a good thermal conductor of which melting point reaches about 3000 °C. Due to these properties, much attention was given to the thermal stability rather than the electrical properties of h-BN experimentally and theoretically. In this study, we report calculations that the electronic structure of monolayer h-BN can be influenced by the presence of a vacancy defect which leads to a geometric deformation in the hexagonal lattice structure. The vacancy was varied from mono- to tri-vacancy in a supercell, and different defective structures under the same vacancy density were considered in the case of an odd number of vacancies. Consequently, all cases of vacancy defects resulted in a geometric distortion in monolayer h-BN, and new energy states were created between valence and conduction band with the Fermi level shift. Notably, B atoms around vacancies attracted one another while repulsion happened between N atoms around vacancies, irrespective of vacancy density. The calculation of formation energy revealed that multi-vacancy including more B-vacancies has much lower formation energy than vacancies with more N-vacancies. This work suggests that multi-vacancy created in monolayer h-BN will have more B-vacancies and that the presence of multi-vacancy can make monolayer h-BN electrically conductive by the new energy states and the Fermi level shift.

Intrinsic nanostructure in Zr2-xFe4Si16-y(x = 0.81, y = 6.06)

NASA Astrophysics Data System (ADS)

Smith, G. J.; Simonson, J. W.; Orvis, T.; Marques, C.; Grose, J. E.; Kistner-Morris, J. J.; Wu, L.; Cho, K.; Kim, H.; Tanatar, M. A.; Garlea, V. O.; Prozorov, R.; Zhu, Y.; Aronson, M. C.

2014-09-01

We present a study of the crystal structure and physical properties of single crystals of a new Fe-based ternary compound, Zr2-xFe4Si16-y(x = 0.81, y = 6.06). Zr1.19Fe4Si9.94 is a layered compound, where stoichiometric β-FeSi2-derived slabs are separated by Zr-Si planes with substantial numbers of vacancies. High resolution transmission electron microscopy (HRTEM) experiments show that these Zr-Si layers consist of 3.5 nm domains where the Zr and Si vacancies are ordered within a supercell sixteen times the volume of the stoichiometric cell. Within these domains, the occupancies of the Zr and Si sites obey symmetry rules that permit only certain compositions, none of which by themselves reproduce the average composition found in x-ray diffraction experiments. Magnetic susceptibility and magnetization measurements reveal a small but appreciable number of magnetic moments that remain freely fluctuating to 1.8 K, while neutron diffraction confirms the absence of bulk magnetic order with a moment of 0.2μB or larger down to 1.5 K. Electrical resistivity measurements find that Zr1.19Fe4Si9.94 is metallic, and the modest value of the Sommerfeld coefficient of the specific heat γ = C/T suggests that quasi-particle masses are not particularly strongly enhanced. The onset of superconductivity at Tc ≃ 6 K results in a partial resistive transition and a small Meissner signal, although a bulk-like transition is found in the specific heat. Sharp peaks in the ac susceptibility signal the interplay of the normal skin depth and the London penetration depth, typical of a system in which nano-sized superconducting grains are separated by a non-superconducting host. Ultra low field differential magnetic susceptibility measurements reveal the presence of a surprisingly large number of trace magnetic and superconducting phases, suggesting that the Zr-Fe-Si ternary system could be a potentially rich source of new bulk superconductors.

Multi-scale evolution of a derecho-producing MCS

NASA Astrophysics Data System (ADS)

Bernardet, Ligia Ribeiro

1997-12-01

In this dissertation we address one type of severe weather: strong straight-line winds. In particular, we focus on derechos, a type of wind storm caused by a convective system and characterized by its long duration and by the large area it covers. One interesting characteristic of these storms is that they develop at night, on the cold side of a thermal boundary. This region is not characterized by large convective instability. In fact, surface parcels are generally stable with respect to vertical displacements. To gain understanding of the physical processes involved in these storms, we focused on the case of a MCS that developed in eastern Colorado on 12-13 May, 1985. The system formed in the afternoon, was active until early morning, and caused strong winds during the night. A multi-scale full physics simulation of this case was performed using a non-hydrostatic mesoscale model. Four telescopically nested grids covering from the synoptic scale down to cloud scale circulations were used. A Lagrangian model was used to follow trajectories of parcels that took part in the updraft and in the downdraft, and balance of forces were computed along the trajectories. Our results show that the synoptic and mesoscale environment of the storm largely influences convective organization and cloud-scale circulations. During the day, when the boundary layer is well mixed, the source of air for the clouds is located within the boundary layer. At night, when the boundary layer becomes stable, the source of air shifts to the top of the boundary layer. It is composed of warm, moist air that is brought by the nocturnal low-level jet. The downdraft structure also changes from day to night. During the day, parcels acquire negative buoyancy because of cooling due to evaporation and melting. As they sink, they remain colder than the environment, and end up at the surface constituting the cold pool. During the night, downdrafts are stronger, generating the strong surface winds. The most important branch of the downdraft has an 'up-down' trajectory. Parcels start close to the ground, are lifted up by a strong pressure gradient force, and become colder than their surroundings as they ascend in a stable environment. Then, as they go through the precipitation shaft, they sink due to negative buoyancy enhanced by condensate loading. The upward pressure gradient force is partially related to mid-level rotation in the storm, which has characteristics of a high-precipitation supercell.

Lightning Mapping Observations: What we are learning.

NASA Astrophysics Data System (ADS)

Krehbiel, P.

2001-12-01

The use of radio frequency time-of-arrival techniques for accurately mapping lightning discharges is revolutionizing our ability to study lightning discharge processes and to investigate thunderstorms. Different types of discharges are being observed that we have not been able to study before or knew existed. Included are a variety of inverted and normal polarity intracloud and cloud-to-ground discharges, frequent short-duration discharges at high altitude in storms and in overshooting convective tops, highly energetic impulsive discharge events, and horizontally extensive `spider' lightning discharges in large mesoscale convective systems. High time resolution measurements valuably complement interferometric observations and are starting to exceed the ability of interferometers to provide detailed pictures of flash development. Mapping observations can be used to infer the polarity of the breakdown channels and hence the location and sign of charge regions in the storm. The lightning activity in large, severe storms is found to be essentially continuous and volume-filling, with substantially more lightning inside the storm than between the cloud and ground. Spectacular dendritic structures are observed in many flashes. The lightning observations can be used to infer the electrical structure of a storm and therefore to study the electrification processes. The results are raising fundamental questions about how storms become electrified and how the electrification evolves with time. Supercell storms are commonly observed to electrify in an inverted or anomalous manner, raising questions about how these storms are different from normal storms, and even what is `normal'. The high lightning rates in severe storms raises the distinct possibility that the discharges themselves might be sustaining or enhancing the electrification. Correlated observations with radar, instrumented balloons and aircraft, and ground-based measurements are leading to greatly improved understanding of the electrical processes in storms. The mapping observations also provide possible diagnostics of storm type and severity. Lightning `holes' are observed as storms intensify and are robust indicators of strong updrafts and precursors of tornadic activity. Lightning in overshooting convective tops provides another indicator of strong convective surges and a valuable precursor of severity. The lightning observations show the locations of convective cores in storms and can be obtained in real time to monitor and track convective activity, much like meteorological radar. Mapping systems are able to passively detect and track aircraft flying through ice crystal clouds, as well as airborne or ground-based instruments or vehicles carrying active transmitters. Finally, the mapping techniques could readily be adapted to monitor noise and detect faults on power transmission lines.

Multiple Convective Cell Identification and Tracking Algorithm for documenting time-height evolution of measured polarimetric radar and lightning properties

NASA Astrophysics Data System (ADS)

Rosenfeld, D.; Hu, J.; Zhang, P.; Snyder, J.; Orville, R. E.; Ryzhkov, A.; Zrnic, D.; Williams, E.; Zhang, R.

2017-12-01

A methodology to track the evolution of the hydrometeors and electrification of convective cells is presented and applied to various convective clouds from warm showers to super-cells. The input radar data are obtained from the polarimetric NEXRAD weather radars, The information on cloud electrification is obtained from Lightning Mapping Arrays (LMA). The development time and height of the hydrometeors and electrification requires tracking the evolution and lifecycle of convective cells. A new methodology for Multi-Cell Identification and Tracking (MCIT) is presented in this study. This new algorithm is applied to time series of radar volume scans. A cell is defined as a local maximum in the Vertical Integrated Liquid (VIL), and the echo area is divided between cells using a watershed algorithm. The tracking of the cells between radar volume scans is done by identifying the two cells in consecutive radar scans that have maximum common VIL. The vertical profile of the polarimetric radar properties are used for constructing the time-height cross section of the cell properties around the peak reflectivity as a function of height. The LMA sources that occur within the cell area are integrated as a function of height as well for each time step, as determined by the radar volume scans. The result of the tracking can provide insights to the evolution of storms, hydrometer types, precipitation initiation and cloud electrification under different thermodynamic, aerosol and geographic conditions. The details of the MCIT algorithm, its products and their performance for different types of storm are described in this poster.

A Mediterranean nocturnal heavy rainfall and tornadic event. Part I: Overview, damage survey and radar analysis

NASA Astrophysics Data System (ADS)

Bech, Joan; Pineda, Nicolau; Rigo, Tomeu; Aran, Montserrat; Amaro, Jéssica; Gayà, Miquel; Arús, Joan; Montanyà, Joan; der Velde, Oscar van

2011-06-01

This study presents an analysis of a severe weather case that took place during the early morning of the 2nd of November 2008, when intense convective activity associated with a rapidly evolving low pressure system affected the southern coast of Catalonia (NE Spain). The synoptic framework was dominated by an upper level trough and an associated cold front extending from Gibraltar along the Mediterranean coast of the Iberian Peninsula to SE France, which moved north-eastward. South easterly winds in the north of the Balearic Islands and the coast of Catalonia favoured high values of 0-3 km storm relative helicity which combined with moderate MLCAPE values and high shear favoured the conditions for organized convection. A number of multicell storms and others exhibiting supercell features, as indicated by Doppler radar observations, clustered later in a mesoscale convective system, and moved north-eastwards across Catalonia. They produced ground-level strong damaging wind gusts, an F2 tornado, hail and heavy rainfall. Total lightning activity (intra-cloud and cloud to ground flashes) was also relevant, exhibiting several classical features such as a sudden increased rate before ground level severe damage, as discussed in a companion study. Remarkable surface observations of this event include 24 h precipitation accumulations exceeding 100 mm in four different observatories and 30 minute rainfall amounts up to 40 mm which caused local flash floods. As the convective system evolved northward later that day it also affected SE France causing large hail, ground level damaging wind gusts and heavy rainfall.

Revealing the sub-nanometere three-dimensional microscture of a metallic meteorite

NASA Astrophysics Data System (ADS)

Einsle, J. F.; Harrison, R.; Blukis, R.; Eggeman, A.; Saghi, Z.; Martineau, B.; Bagot, P.; Collins, S. M.; Midgley, P. A.

2017-12-01

Coming from from the core of differentiated planetesimals, iron-nickel meteorites provide some of the only direct material artefacts from planetary cores. Iron - nickel meteorites contain a record of their thermal and magnetic history, written in the intergrowth of iron-rich and nickel-rich phases that formed during slow cooling over millions of years. Of intense interest for understanding the thermal and magnetic history is the `'cloudy zone''. This nanoscale intergrowth that has recently been used to provide a record of magnetic activity on the parent body of stony-iron meteorites. The cloudy zone consists of islands of tetrataenite surrounded by a matrix phase, Here we use a multi-scale and multidimensional comparative study using high-resolution electron diffraction, scanning transmission electron tomography with chemical mapping, atom probe tomography and micromagnetic simulations to reveal the three-dimensional architecture of the cloudy zone with sub-nanometre spatial resolution. Machine learning data deconvolution strategies enable the three microanalytical techniques to converge on a consistent microstructural description for the cloudy zone. Isolated islands of tetrataenite are found, embedded in a continuous matrix of an FCC-supercell of Fe27Ni5 structure, never before identified in nature. The tetrataenite islands are arranged in clusters of three crystallographic variants, which control how magnetic information is encoded into the nanostructure during slow cooling. The new compositional, crystallographic and micromagnetic data have profound implications for how the cloudy zone acquires magnetic remanence, and requires a revision of the low-temperature metastable phase diagram of the Fe-Ni system. This can lead to a refinement of core dynamics in small planetoids.

First-principles study on silicon atom doped monolayer graphene

NASA Astrophysics Data System (ADS)

Rafique, Muhammad; Shuai, Yong; Hussain, Nayyar

2018-01-01

This paper illustrates the structural, electronic and optical properties of individual silicon (Si) atom-doped single layer graphene using density functional theory method. Si atom forms tight bonding with graphene layer. The effect of doping has been investigated by varying the concentration of Si atoms from 3.125% to 9.37% (i.e. From one to three Si atoms in 4 × 4 pure graphene supercell containing 32 carbon atoms), respectively. Electronic structure, partial density of states (PDOS) and optical properties of pure and Si atom-doped graphene sheet were calculated using VASP (Vienna ab-initio Simulation Package). The calculated results for pure graphene sheet were then compared with Si atom doped graphene. It is revealed that upon Si doping in graphene, a finite band gap appears at the high symmetric K-point, thereby making graphene a direct band gap semiconductor. Moreover, the band gap value is directly proportional to the concentration of impurity Si atoms present in graphene lattice. Upon analyzing the optical properties of Si atom-doped graphene structures, it is found that, there is significant change in the refractive index of the graphene after Si atom substitution in graphene. In addition, the overall absorption spectrum of graphene is decreased after Si atom doping. Although a significant red shift in absorption is found to occur towards visible range of radiation when Si atom is substituted in its lattice. The reflectivity of graphene improves in low energy region after Si atom substitution in graphene. These results can be useful for tuning the electronic structure and to manipulate the optical properties of graphene layer in the visible region.

Relating the defect band gap and the density functional band gap

NASA Astrophysics Data System (ADS)

Schultz, Peter; Edwards, Arthur

2014-03-01

Density functional theory (DFT) is an important tool to probe the physics of materials. The Kohn-Sham (KS) gap in DFT is typically (much) smaller than the observed band gap for materials in nature, the infamous ``band gap problem.'' Accurate prediction of defect energy levels is often claimed to be a casualty--the band gap defines the energy scale for defect levels. By applying rigorous control of boundary conditions in size-converged supercell calculations, however, we compute defect levels in Si and GaAs with accuracies of ~0.1 eV, across the full gap, unhampered by a band gap problem. Using GaAs as a theoretical laboratory, we show that the defect band gap--the span of computed defect levels--is insensitive to variations in the KS gap (with functional and pseudopotential), these KS gaps ranging from 0.1 to 1.1 eV. The defect gap matches the experimental 1.52 eV gap. The computed defect gaps for several other III-V, II-VI, I-VII, and other compounds also agree with the experimental gap, and show no correlation with the KS gap. Where, then, is the band gap problem? This talk presents these results, discusses why the defect gap and the KS gap are distinct, implying that current understanding of what the ``band gap problem'' means--and how to ``fix'' it--need to be rethought. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy's NNSA under contract DE-AC04-94AL85000.

Molecular dynamics simulations of spinels: LiMn2O4 and Li4Mn5O12 at high temperatures

NASA Astrophysics Data System (ADS)

Ledwaba, R. S.; Matshaba, M. G.; Ngoepe, P. E.

2015-04-01

Energy storage technologies are critical in addressing the global challenge of clean sustainable energy. Spinel lithium manganates have attracted attention due to their electrochemical properties and also as promising cathode materials for lithium-ion batteries. The current study focused on the effects of high temperatures on the materials, in order to understand the sustainability in cases where the battery heats up to high temperature and analysis of lithium diffusion aids in terms of intercalation host compatibility. It is also essential to understand the high temperature behaviour and lithium ion host capability of these materials in order to perform the armorphization and recrystalization of spinel nano-architectures. Molecular dynamics simulations carried out to predict high temperature behaviour of the spinel systems. The NVE ensemble was employed, in the range 300 - 3000K. The melting temperature, lithium-ion diffusion and structural behaviour were monitored in both supercell systems. LiMn2O4 indicated a diffusion rate that increased rapidly above 1500K, just before melting (˜1700K) and reached its maximum diffusion at 2.756 × 10-7 cm2s-1 before it decreased. Li4Mn5O12 indicated an exponential increase above 700K reaching 8.303 × 10-7 cm2s-1 at 2000K and allowing lithium intercalation even above its melting point of around 1300K. This indicated better structural stability of Li4Mn5O12 and capability to host lithium ions at very high temperatures (up to 3000 K) compared to LiMn2O4.

Progress and challenges with Warn-on-Forecast

NASA Astrophysics Data System (ADS)

Stensrud, David J.; Wicker, Louis J.; Xue, Ming; Dawson, Daniel T.; Yussouf, Nusrat; Wheatley, Dustan M.; Thompson, Therese E.; Snook, Nathan A.; Smith, Travis M.; Schenkman, Alexander D.; Potvin, Corey K.; Mansell, Edward R.; Lei, Ting; Kuhlman, Kristin M.; Jung, Youngsun; Jones, Thomas A.; Gao, Jidong; Coniglio, Michael C.; Brooks, Harold E.; Brewster, Keith A.

2013-04-01

The current status and challenges associated with two aspects of Warn-on-Forecast-a National Oceanic and Atmospheric Administration research project exploring the use of a convective-scale ensemble analysis and forecast system to support hazardous weather warning operations-are outlined. These two project aspects are the production of a rapidly-updating assimilation system to incorporate data from multiple radars into a single analysis, and the ability of short-range ensemble forecasts of hazardous convective weather events to provide guidance that could be used to extend warning lead times for tornadoes, hailstorms, damaging windstorms and flash floods. Results indicate that a three-dimensional variational assimilation system, that blends observations from multiple radars into a single analysis, shows utility when evaluated by forecasters in the Hazardous Weather Testbed and may help increase confidence in a warning decision. The ability of short-range convective-scale ensemble forecasts to provide guidance that could be used in warning operations is explored for five events: two tornadic supercell thunderstorms, a macroburst, a damaging windstorm and a flash flood. Results show that the ensemble forecasts of the three individual severe thunderstorm events are very good, while the forecasts from the damaging windstorm and flash flood events, associated with mesoscale convective systems, are mixed. Important interactions between mesoscale and convective-scale features occur for the mesoscale convective system events that strongly influence the quality of the convective-scale forecasts. The development of a successful Warn-on-Forecast system will take many years and require the collaborative efforts of researchers and operational forecasters to succeed.

Kambersky Damping in L10 Magnetic Materials of Ordered and Disordered States with Substitutional Defects

NASA Astrophysics Data System (ADS)

Qu, Tao; Victora, Randall

2015-03-01

L10 phase alloys with high magnetic anisotropy play a key role in spintronic devices. The damping constant α represents the elimination of the magnetic energy and affects the efficiency of devices. However, the intrinsic Kambersky damping reported experimentally differs among investigators and the effect of defects on α is never investigated. Here, we apply Kambersky's torque correlation technique, within the tight-binding method, to L10 ordered and disordered alloys FePt, FePd,CoPt and CoPd. In the ordered phase, CoPt has the largest damping of 0.067 while FePd has the minimum value of 0.009 at room temperature. The calculated damping value of FePt and FePd agrees well with experiment. Artificially shifting Ef, as might be accomplished by doping with impurity atoms, shows that α follows the density of states (DOS) at Ef in these four L10 alloys. We introduce lattice defects through exchanging the positions of 3d and non-3d transition elements in 36 atom supercells. The damping increases with reduced degree of chemical order, owing to the enhanced spin-flip channel allowed by the broken symmetry. This prediction is confirmed by measurements in FePt. It is demonstrated that this corresponds to an enhanced DOS at the Fermi level, owing to the rounding of the DOS with loss of long-range order. This work was supported primarily by C-SPIN (one of the six SRC STAR-net Centers) and partly by the MRSEC Program under Contract No. DMR-0819885.

Fission gas in thoria

NASA Astrophysics Data System (ADS)

Kuganathan, Navaratnarajah; Ghosh, Partha S.; Galvin, Conor O. T.; Arya, Ashok K.; Dutta, Bijon K.; Dey, Gautam K.; Grimes, Robin W.

2017-03-01

The fission gases Xe and Kr, formed during normal reactor operation, are known to degrade fuel performance, particularly at high burn-up. Using first-principles density functional theory together with a dispersion correction (DFT + D), in ThO2 we calculate the energetics of neutral and charged point defects, the di-vacancy (DV), different neutral tri-vacancies (NTV), the charged tetravacancy (CTV) defect cluster geometries and their interaction with Xe and Kr. The most favourable incorporation point defect site for Xe or Kr in defective ThO2 is the fully charged thorium vacancy. The lowest energy NTV in larger supercells of ThO2 is NTV3, however, a single Xe atom is most stable when accommodated within a NTV1. The di-vacancy (DV) is a significantly less favoured incorporation site than the NTV1 but the CTV offers about the same incorporation energy. Incorporation of a second gas atom in a NTV is a high energy process and more unfavourable than accommodation within an existing Th vacancy. The bi-NTV (BNTV) cluster geometry studied will accommodate one or two gas atoms with low incorporation energies but the addition of a third gas atom incurs a high energy penalty. The tri-NTV cluster (TNTV) forms a larger space which accommodates three gas atoms but again there is a penalty to accommodate a fourth gas atom. By considering the energy to form the defect sites, solution energies were generated showing that in ThO2-x the most favourable solution equilibrium site is the NTV1 while in ThO2 it is the DV.

Three-dimensional nonhydrostatic simulations of summer thunderstorms in the humid subtropics versus High Plains

NASA Astrophysics Data System (ADS)

Lin, Hsin-mu; Wang, Pao K.; Schlesinger, Robert E.

2005-11-01

This article presents a detailed comparison of cloud microphysical evolution among six warm-season thunderstorm simulations using a time-dependent three-dimensional model WISCDYMM. The six thunderstorms chosen for this study consist of three apiece from two contrasting climate zones, the US High Plains (one supercell and two multicells) and the humid subtropics (two in Florida, US and one in Taipei, Taiwan, all multicells). The primary goal of this study is to investigate the differences among thunderstorms in different climate regimes in terms of their microphysical structures and how differently these structures evolve in time. A subtropical case is used as an example to illustrate the general contents of a simulated storm, and two examples of the simulated storms, one humid subtropical and one northern High Plains case, are used to describe in detail the microphysical histories. The simulation results are compared with the available observational data, and the agreement between the two is shown to be at least fairly close overall. The analysis, synthesis and implications of the simulation results are then presented. The microphysical histories of the six simulated storms in terms of the domain-integrated masses of all five hydrometeor classes (cloud water, cloud ice, rain, snow, graupel/hail), along with the individual sources (and sinks) of the three precipitating hydrometeor classes (rain, snow, graupel/hail) are analyzed in detail. These analyses encompass both the absolute magnitudes and their percentage contributions to the totals, for the condensate mass and their precipitation production (and depletion) rates, respectively. Comparisons between the hydrometeor mass partitionings for the High Plains versus subtropical thunderstorms show that, in a time-averaged sense, ice hydrometeors (cloud ice, snow, graupel/hail) account for ˜ 70-80% of the total hydrometeor mass for the High Plains storms but only ˜ 50% for the subtropical storms, after the systems have reached quasi-steady mature states. This demonstrates that ice processes are highly important even in thunderstorms occurring in warm climatic regimes. The dominant rain sources are two of the graupel/hail sinks, shedding and melting, in both High Plains and subtropical storms, while the main rain sinks are accretion by hail and evaporation. The dominant graupel/hail sources are accretion of rain, snow and cloud water, while its main sinks are shedding and melting. The dominant snow sources are the Bergeron-Findeisen process and accretion of cloud water, while the main sinks are accretion by graupel/hail and sublimation. However, the rankings of the leading production and depletion mechanisms differ somewhat in different storm cases, especially for graupel/hail. The model results indicate that the same hydrometeor types in the different climates have their favored microphysical sources and sinks. These findings not only prove that thunderstorm structure depends on local dynamic and thermodynamic atmospheric conditions that are generally climate-dependent, but also provide information about the partitioning of hydrometeors in the storms. Such information is potentially useful for convective parameterization in large-scale models.

Crystal and electronic structure of copper sulfides

NASA Astrophysics Data System (ADS)

Lukashev, Pavel

Copper sulfides with different copper concentration exist in mineral form ranging from CuS to Cu2S. Among these, chalcosite Cu 2S, and digenite Cu1.8S were the subject of extensive research for decades mainly because of their use as the absorber in photovoltaic cells. Yet; their electronic structure is poorly understood because their crystal structure is complex. Most of the results published so far report the semiconducting nature of these compounds with the energy band gap being in the range of 0.84 to 1.9 eV. The crystal structure consists of a close-packed lattice of S with mobile Cu occupying various types of interstitial sites with a statistical distribution depending on temperature. In this thesis we present the first computational study of their electronic band structure. Initially, we investigated the simpler antifluorite structure. Both local density approximation (LDA) and self-consistent quasiparticle GW calculations with the full-potential linearized muffin-tin orbital method give a semimetallic band structure. Inspection of the nature of the bands shows that the lowest conduction band is mainly Cu-s-like except right near the center of the Brillouin zone where a Cu-s-like state lies about 1 eV below the valence band maximum. Significantly, in GW calculations, this state shifts up by several 0.1 eV but not sufficiently to open a gap. A random distortion of the Cu atoms from the perfect antifluorite positions is found to break the degeneracy of the d state at the Gamma-point and thus opens up a small gap of about 0.1 eV in LDA. As our next step we constructed supercell models for the cubic and hexagonal phases with the Cu positions determined by a weighted random number generator. The low temperature monoclinic phase was also studied. The computed total energies of these structures follow the same order as the reported phases with increasing temperatures. All these models gave similar small band gaps of order 0.1-0.2 eV. However, their conduction band is now mainly s-like and addition of an expected Cu-s level shift opens the gap to about 0.5 eV. Some simpler hexagonal model structures gave slightly larger band gap but were found to be unrealistic. The optical absorption data all show a strong intraband absorption with a minimum in absorption at about 1 eV. Our calculations suggest a significantly lower gap of order 0.5 eV with low absorption cross section, the true nature of which is masked by the free carrier absorption. As part of our study of the related Cu-compounds, we analyzed the quasiparticle effects beyond LDA obtained from a GW calculation on the effective masses and Kohn-Luttinger hamiltonian parameters for CuBr.

Catastrophic wind damage to North American forests and the potential impact of climate change.

PubMed

Peterson, C J

2000-11-15

Catastrophic winds from tornadoes and downbursts are a major cause of natural disturbance in forests of eastern North America, accounting for thousands of hectares of disturbed area annually. Wind disturbance shows substantial regional variation, decreasing from the mid-west to the east and from the south-east to New England. In terms of the relative importance among these types of storms, more forest damage results from tornadoes in the south-east and mid-west, while downbursts are the most important type of wind disturbance in the Great Lakes area. Downbursts vary widely in size, but large ones can damage thousands of hectares, while tornadoes are much smaller, seldom affecting more than several hundred hectares. Tornadoes cause the most severe wind disturbances. Site characteristics such as physiography, soil moisture, and soil depth; stand characteristics like density and canopy roughness; and tree characteristics such as size, species, rooting depth, and wood strength, are the factors most recognized as influencing damage patterns. The consequences of wind damage to forests, such as change in environmental conditions, density, size structure, species composition, and successional status, occur on both immediate (hours-to-days) and long-term (months-to-decades) time scales. Most wind disturbances result in the post-disturbance vegetation being comprised of surviving canopy trees, and varying amounts of sprouts, released understory stems, and new seedlings. Stand size structure is usually reduced, and successional status of a forest is often advanced. Diversity can be either increased or decreased, depending on the measure of abundance used to calculate diversity. Because tornadoes and downbursts are in part products of thermodynamic climatic circumstances, they may be affected by anticipated changes in climatic conditions as the 21st century progresses. However, the current understanding of tornado and downburst formation from supercell storms is very incomplete, and climate-change model predictions sufficiently coarse, that predictions of changes in frequency, size, intensity, or timing of these extreme events must be regarded as highly uncertain. Moreover, retrospective approaches that employ tree demography and dendrochronology require prohibitively large sample sizes to resolve details of the relationship between climate fluctuations and characteristics of these storms. To improve predictions of changes in the climatology of these storms, we need improved understanding of the genesis of tornadoes and downbursts within thunderstorms, and greater resolution in global climate models. To improve coping strategies, forest scientists can contribute by giving more attention to how various silvicultural actions influence stand and tree vulnerability. Finally, increased focus on the dynamics of forest recovery and regrowth may suggest management actions that can facilitate desired objectives after one of these unpredictable wind disturbances.

A Probabilistic Cell Tracking Algorithm

NASA Astrophysics Data System (ADS)

Steinacker, Reinhold; Mayer, Dieter; Leiding, Tina; Lexer, Annemarie; Umdasch, Sarah

2013-04-01

The research described below was carried out during the EU-Project Lolight - development of a low cost, novel and accurate lightning mapping and thunderstorm (supercell) tracking system. The Project aims to develop a small-scale tracking method to determine and nowcast characteristic trajectories and velocities of convective cells and cell complexes. The results of the algorithm will provide a higher accuracy than current locating systems distributed on a coarse scale. Input data for the developed algorithm are two temporally separated lightning density fields. Additionally a Monte Carlo method minimizing a cost function is utilizied which leads to a probabilistic forecast for the movement of thunderstorm cells. In the first step the correlation coefficients between the first and the second density field are computed. Hence, the first field is shifted by all shifting vectors which are physically allowed. The maximum length of each vector is determined by the maximum possible speed of thunderstorm cells and the difference in time for both density fields. To eliminate ambiguities in determination of directions and velocities, the so called Random Walker of the Monte Carlo process is used. Using this method a grid point is selected at random. Moreover, one vector out of all predefined shifting vectors is suggested - also at random but with a probability that is related to the correlation coefficient. If this exchange of shifting vectors reduces the cost function, the new direction and velocity are accepted. Otherwise it is discarded. This process is repeated until the change of cost functions falls below a defined threshold. The Monte Carlo run gives information about the percentage of accepted shifting vectors for all grid points. In the course of the forecast, amplifications of cell density are permitted. For this purpose, intensity changes between the investigated areas of both density fields are taken into account. Knowing the direction and speed of thunderstorm cells is important for nowcasting. Therefore, the presented method is based on IC discharges which account for most lightning discharges and occur minutes before the first CG discharge. The cell tracking algorithm will be used as part of the integrated LoLight system. The research leading to these results has received funding from the European Union's Seventh Framework Programme managed by REA-Research Executive Agency http://ec.europa.eu/research/rea ([FP7/2007-2013] [FP7/2007-2011]) under grant agreement n° [262200].

Improving emission uniformity and linearizing band dispersion in nanowire arrays using quasi-aperiodicity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anderson, P. Duke; Koleske, Daniel D.; Povinelli, Michelle L.

For this study, we experimentally investigate a new class of quasi-aperiodic structures for improving the emission pattern in nanowire arrays. Efficient normal emission, as well as lasing, can be obtained from III-nitride photonic crystal (PhC) nanowire arrays that utilize slow group velocity modes near the Γ-point in reciprocal space. However, due to symmetry considerations, the emitted far-field pattern of such modes are often ‘donut’-like. Many applications, including lighting for displays or lasers, require a more uniform beam profile in the far-field. Previous work has improved far-field beam uniformity of uncoupled modes by changing the shape of the emitting structure. However,more » in nanowire systems, the shape of nanowires cannot always be arbitrarily changed due to growth or etch considerations. Here, we investigate breaking symmetry by instead changing the position of emitters. Using a quasi-aperiodic geometry, which changes the emitter position within a photonic crystal supercell (2x2), we are able to linearize the photonic bandstructure near the Γ-point and greatly improve emitted far-field uniformity. We realize the III-nitride nanowires structures using a top-down fabrication procedure that produces nanowires with smooth, vertical sidewalls. Comparison of room-temperature micro-photoluminescence (µ-PL) measurements between periodic and quasi-aperiodic nanowire arrays reveal resonances in each structure, with the simple periodic structure producing a donut beam in the emitted far-field and the quasi-aperiodic structure producing a uniform Gaussian-like beam. We investigate the input pump power vs. output intensity in both systems and observe the simple periodic array exhibiting a non-linear relationship, indicative of lasing. We believe that the quasi-aperiodic approach studied here provides an alternate and promising strategy for shaping the emission pattern of nanoemitter systems.« less

Warm-season severe wind events in Germany

NASA Astrophysics Data System (ADS)

Gatzen, Christoph

2013-04-01

A 15-year data set of wind measurements was analyzed with regard to warm season severe wind gusts in Germany. For April to September of the years 1997 to 2011, 1035 wind measurements of 26 m/s or greater were found. These wind reports were associated with 268 wind events. In total, 252 convective wind events contributed to 837 (81%) of the wind reports, 16 non-convective synoptic-scale wind events contributed to 198 reports (19%). Severe wind events were found with synoptic situations characterized by rather strong mid-level flow and advancing mid-level troughs. Severe convective wind events were analyzed using radar images and classified with respect to the observed radar structure. The most important convective mode was squall lines that were associated with one third of all severe wind gusts, followed by groups, bow echo complexes, and bow echoes. Supercells and cells were not associated with many wind reports. The low contribution of isolated cells indicates that rather large-scale forcing by synoptic-scale features like fronts is important for German severe wind events. Bow echoes were found to be present for 58% of all wind reports. The movement speed of bow echoes indicated a large variation with a maximum speed of 33 m/s. Extreme wind events as well as events with more than 15 wind reports were found to be related to higher movement speeds. Concentrating on the most intense events, derechos seem to be very important to the warm season wind threat in Germany. Convective events with a path length of more than 400 km contributed to 36% of all warm-season wind gusts in this data set. Furthermore, eight of nine extreme gusts exceeding 40 m/s were recorded with derecho events.

Interactions between cumulus convection and its environment as revealed by the MC3E sounding array

DOE PAGES

Xie, Shaocheng; Zhang, Yunyan; Giangrande, Scott E.; ...

2014-10-27

This study attempts to understand interactions between midlatitude convective systems and their environments through a heat and moisture budget analysis using the sounding data collected from the Midlatitude Continental Convective Clouds Experiment (MC3E) in central Oklahoma. Distinct large-scale structures and diabatic heating and drying profiles are presented for cases of weaker and elevated thunderstorms as well as intense squall line and supercell thunderstorm events during the campaign. The elevated cell events were nocturnal convective systems occurring in an environment having low convective available potential energy (CAPE) and a very dry boundary layer. In contrast, deeper convective events happened during themore » morning into early afternoon within an environment associated with large CAPE and a near-saturated boundary layer. As the systems reached maturity, the diagnosed diabatic heating in the latter deep convective cases was much stronger and of greater vertical extent than the former. Both groups showed considerable diabatic cooling in the lower troposphere, associated with the evaporation of precipitation and low-level clouds. The horizontal advection of moisture also played a dominant role in moistening the lower troposphere, particularly for the deeper convective events, wherein the near surface southeasterly flow allows persistent low-level moisture return from the Gulf of Mexico to support convection. The moisture convergence often was present before these systems develop, suggesting a strong correlation between the large-scale moisture convergence and convection. As a result, sensitivity tests indicated that the uncertainty in the surface precipitation and the size of analysis domain mainly affected the magnitude of these analyzed fields rather than their vertical structures.« less