Mantle transition zone structure beneath the Canadian Shield

NASA Astrophysics Data System (ADS)

Thompson, D. A.; Helffrich, G. R.; Bastow, I. D.; Kendall, J. M.; Wookey, J.; Eaton, D. W.; Snyder, D. B.

2010-12-01

The Canadian Shield is underlain by one of the deepest and most laterally extensive continental roots on the planet. Seismological constraints on the mantle structure beneath the region are presently lacking due to the paucity of stations in this remote area. Presented here is a receiver function study on transition zone structure using data from recently deployed seismic networks from the Hudson Bay region. High resolution images based on high signal-to-noise ratio data show clear arrivals from the 410 km and 660 km discontinuities, revealing remarkably little variation in transition zone structure. Transition zone thickness is close to the global average (averaging 245 km across the study area), and any deviations in Pds arrival time from reference Earth models can be readily explained by upper-mantle velocity structure. The 520 km discontinuity is not a ubiquitous feature, and is only weakly observed in localised areas. These results imply that the Laurentian root is likely confined to the upper-mantle and if any mantle downwelling exists, possibly explaining the existence of Hudson Bay, it is also confined to the upper 400 km. Any thermal perturbations at transition zone depths associated with the existence of the root, whether they be cold downwellings or elevated temperatures due to the insulating effect of the root, are thus either non-existent or below the resolution of the study.

Pressure-induced structural transition in chalcopyrite ZnSiP2

NASA Astrophysics Data System (ADS)

Bhadram, Venkata S.; Krishna, Lakshmi; Toberer, Eric S.; Hrubiak, Rostislav; Greenberg, Eran; Prakapenka, Vitali B.; Strobel, Timothy A.

2017-05-01

The pressure-dependent phase behavior of semiconducting chalcopyrite ZnSiP2 was studied up to 30 GPa using in situ X-ray diffraction and Raman spectroscopy in a diamond-anvil cell. A structural phase transition to the rock salt type structure was observed between 27 and 30 GPa, which is accompanied by soft phonon mode behavior and simultaneous loss of Raman signal and optical transmission through the sample. The high-pressure rock salt type phase possesses cationic disorder as evident from broad features in the X-ray diffraction patterns. The behavior of the low-frequency Raman modes during compression establishes a two-stage, order-disorder phase transition mechanism. The phase transition is partially reversible, and the parent chalcopyrite structure coexists with an amorphous phase upon slow decompression to ambient conditions.

Atomic Fine-Structure Diagnostic and Cooling Transitions for Far Infrared and Submillimeter Observations

NASA Astrophysics Data System (ADS)

Balance, Connor

Some of the strongest emission lines observed from a variety of astronomical sources originate from transitions between fine-structure levels in the ground term of neutral atoms and lowly-charged ions. These fine-structure levels are populated due to collisions with -, H+, H, He, and/or H2 depending on the temperature and ionization fraction of e the environment. As fine-structure excitation measurements are rare, modeling applications depend on theoretically determined rate coefficients. However, for many ions electron collision studies have not been performed for a decade or more, while over that time period the theoretical/computational methodology has significantly advanced. For heavy-particle collisions, very few systems have been studied. As a result, most models rely on estimates or on low-quality collisional data for fine-structure excitation. To significantly advance the state of fine-structure data for astrophysical models, we propose a collaborative effort in electron collisions, heavy-particle collisions, and quantum chemistry. Using the R-matrix method, fine-structure excitation due to electron collisions will be investigated for C, O, Ne^+, Ne^2+, Ar^+, Ar^2+, Fe, Fe^+, and Fe^2+. Fine-structure excitation due to heavy-particle collisions will be studied with a fully quantum molecular-orbital approach using potential energy surfaces computed with a multireference configuration-interaction method. The systems to be studied include: C/H^+, C/H2, O/H^+, O/H2, Ne^+/H, Ne^+/H2, Ne^2+/H, Ne^2+/H2, Fe/H^+, Fe^+/H, and Fe^2+/H. 2D rigid-rotor surfaces will be constructed for H2 collisions, internuclear distance dependent spin-orbit coupling will be computed in some cases, and all rate coefficients will be obtained for the temperature range 10-2000 K. The availability the proposed fine-structure excitation data will lead to deeper examination and understanding of the properties of many astrophysical environments, including young stellar objects, protoplanetary

Observation of optomechanical buckling transitions

PubMed Central

Xu, H.; Kemiktarak, U.; Fan, J.; Ragole, S.; Lawall, J.; Taylor, J. M.

2017-01-01

Correlated phases of matter provide long-term stability for systems as diverse as solids, magnets and potential exotic quantum materials. Mechanical systems, such as buckling transition spring switches, can have engineered, stable configurations whose dependence on a control variable is reminiscent of non-equilibrium phase transitions. In hybrid optomechanical systems, light and matter are strongly coupled, allowing engineering of rapid changes in the force landscape, storing and processing information, and ultimately probing and controlling behaviour at the quantum level. Here we report the observation of first- and second-order buckling transitions between stable mechanical states in an optomechanical system, in which full control of the nature of the transition is obtained by means of the laser power and detuning. The underlying multiwell confining potential we create is highly tunable, with a sub-nanometre distance between potential wells. Our results enable new applications in photonics and information technology, and may enable explorations of quantum phase transitions and macroscopic quantum tunnelling in mechanical systems. PMID:28248293

Quantum Theory of Hyperfine Structure Transitions in Diatomic Molecules.

ERIC Educational Resources Information Center

Klempt, E.; And Others

1979-01-01

Described is an advanced undergraduate laboratory experiment in which radio-frequency transitions between molecular hyperfine structure states may be observed. Aspects of the quantum theory applied to the analysis of this physical system, are discussed. (Authors/BT)

Reconstructive structural phase transitions in dense Mg

NASA Astrophysics Data System (ADS)

Yao, Yansun; Klug, Dennis D.

2012-07-01

The question raised recently about whether the high-pressure phase transitions of Mg follow a hexagonal close-packed (hcp) → body centered cubic (bcc) or hcp → double hexagonal close-packed (dhcp) → bcc sequence at room temperature is examined by the use of first principles density functional methods. Enthalpy calculations show that the bcc structure replaces the hcp structure to become the most stable structure near 48 GPa, whereas the dhcp structure is never the most stable structure in the pressure range of interest. The characterized phase-transition mechanisms indicate that the hcp → dhcp transition is also associated with a higher enthalpy barrier. At room temperature, the structural sequence hcp → bcc is therefore more energetically favorable for Mg. The same conclusion is also reached from the simulations of the phase transitions using metadynamics methods. At room temperature, the metadynamics simulations predict the onset of a hcp → bcc transition at 40 GPa and the transition becomes more prominent upon further compression. At high temperatures, the metadynamics simulations reveal a structural fluctuation among the hcp, dhcp, and bcc structures at 15 GPa. With increasing pressure, the structural evolution at high temperatures becomes more unambiguous and eventually settles to a bcc structure once sufficient pressure is applied.

Reconstructive structural phase transitions in dense Mg.

PubMed

Yao, Yansun; Klug, Dennis D

2012-07-04

The question raised recently about whether the high-pressure phase transitions of Mg follow a hexagonal close-packed (hcp) → body centered cubic (bcc) or hcp → double hexagonal close-packed (dhcp) → bcc sequence at room temperature is examined by the use of first principles density functional methods. Enthalpy calculations show that the bcc structure replaces the hcp structure to become the most stable structure near 48 GPa, whereas the dhcp structure is never the most stable structure in the pressure range of interest. The characterized phase-transition mechanisms indicate that the hcp → dhcp transition is also associated with a higher enthalpy barrier. At room temperature, the structural sequence hcp → bcc is therefore more energetically favorable for Mg. The same conclusion is also reached from the simulations of the phase transitions using metadynamics methods. At room temperature, the metadynamics simulations predict the onset of a hcp → bcc transition at 40 GPa and the transition becomes more prominent upon further compression. At high temperatures, the metadynamics simulations reveal a structural fluctuation among the hcp, dhcp, and bcc structures at 15 GPa. With increasing pressure, the structural evolution at high temperatures becomes more unambiguous and eventually settles to a bcc structure once sufficient pressure is applied.

Pressure-induced structural transition in chalcopyrite ZnSiP 2

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

Bhadram, Venkata S.; Krishna, Lakshmi; Toberer, Eric S.

The pressure-dependent phase behavior of semiconducting chalcopyrite ZnSiP 2 was studied up to 30 GPa using in situ X-ray diffraction and Raman spectroscopy in a diamond-anvil cell. A structural phase transition to the rock salt type structure was observed between 27 and 30 GPa, which is accompanied by soft phonon mode behavior and simultaneous loss of Raman signal and optical transmission through the sample. The high-pressure rock salt type phase possesses cationic disorder as evident from broad features in the X-ray diffraction patterns. The behavior of the low-frequency Raman modes during compression establishes a two-stage, order-disorder phase transition mechanism. Themore » phase transition is partially reversible, and the parent chalcopyrite structure coexists with an amorphous phase upon slow decompression to ambient conditions.« less

Low-temperature structure transition in hexagonal LuFeO3

NASA Astrophysics Data System (ADS)

Xu, Xiaoshan; Wang, Wenbin; Wang, Xiao; Zhu, Leyi; Kim, Jong-Woo; Ryan, Phillip; Keavney, David; Ward, Thomas; Shen, Jian; Cheng, Xuemei

2014-03-01

The structural change of h-LuFeO3 films at low temperature has been studied using x-ray diffraction and x-ray absorption experiments. The results are analyzed using the displacements of three phonon modes that are related to the P63/mmc to P63cm structural transition. The data indicate that the in-plane motion of the Fe and apex oxygen are responsible for the observed anomaly in both x-ray absorption and diffraction experiments. This subtle structural transition may be an origin of the low temperature magnetic phase transition at TR=130 K. Research supported by US DOE, Office of Basic Energy Sciences, Materials Science and Engineering Division. Work at BMC is supported by NSF Career award (DMR 1053854). Work at ANL is supported by US-DOE, Office of Science, BES (No. DE-AC02-06CH11357).

The thermal structure of the magnetized solar transition region

NASA Technical Reports Server (NTRS)

Mok, Y.; Van Hoven, G.

1993-01-01

The detailed thermal structure of the magnetized solar transition region, as measured by its differential emission measure DEM(T), is unknown. Proposals have been made that envision a significant lower-temperature contribution to the energy balance from cross-field (ion) heat flux. In this paper, we describe a self-consistent 2D MHD simulation (including the full effects of anisotropic thermal conduction) of a conceptual model due to Athay (1990). We display the detailed irregular thermal and magnetic structure of the transition region and demonstrate that the predicted DEM agrees with observations, particularly in the T less than 10 exp 5 K regime where previous theories had difficulty.

Structural phase transition and phonon instability in Cu 12Sb 4S 13

DOE PAGES

May, Andrew F.; Delaire, Olivier A.; Niedziela, Jennifer L.; ...

2016-02-08

In this study, a structural phase transition has been discovered in the synthetic tetrahedrite Cu 12Sb 4S 13 at approximately 88 K. Upon cooling, the material transforms from its known cubic symmetry to a tetragonal unit cell that is characterized by an in-plane ordering that leads to a doubling of the unit cell volume. Specific heat capacity measurements demonstrate a hysteresis of more than two degrees in the associated anomaly. A similar hysteresis was observed in powder x-ray diffraction measurements, which also indicate a coexistence of the two phases, and together these results suggest a first-order transition. This structural transitionmore » coincides with a recently-reported metal-insulator transition, and the structural instability is related to the very low thermal conductivity κ in these materials. Inelastic neutron scattering was used to measure the phonon density of states in Cu 12Sb 4S 13 and Cu 10Zn 2Sb 4S 13, both of which possess a localized, low-energy phonon mode associated with strongly anharmonic copper displacements that suppress κ. In Cu 12Sb 4S 13, signatures of the phase transition are observed in the temperature dependence of the localized mode, which disappears at the structural transition. In contrast, in the cubic Zn-doped material, the mode is at slightly higher-energy but observable for all temperatures, though it softens upon cooling.« less

THE ROLE OF METASTABLE STATES IN POLYMER PHASE TRANSITIONS: Concepts, Principles, and Experimental Observations

NASA Astrophysics Data System (ADS)

Cheng, Stephen Z. D.; Keller, Andrew

1998-08-01

Polymer phases can be described in the same way as phases in other condensed matter using a number density operator and its correlation functions. This description requires the understanding of symmetry operations and order at different atomic and molecular levels. Statistical mechanics provides a link between the microscopic description of the structure and motion and the macroscopic thermodynamic properties. Within the limits of the laws of thermodynamics, polymers exhibit a rich variety of phase transition behaviors. By definition, a first-order phase transition describes a transformation that involves a sudden change of thermodynamic properties at its transition temperature, whereas higher-order phase transitions are classified as critical phenomena. Of special interest is the role of metastability in phase and phase transition behaviors. Although a metastable state possesses a local free energy minimum, it is not at the global equilibrium. Furthermore, metastable states can also be associated with phase sizes. Metastable behavior is also observed in phase transformations that are impeded by kinetic limitations along the pathway to thermodynamic equilibrium. This is illustrated in structural and morphological investigations of crystallization and mesophase transitions, liquid-liquid phase separation, vitrification, and gel formation, as well as combinations of transformation processes. In these cases, the metastable state often becomes the dominant state for the entire system and is observed over a range of time and size scales. This review describes the general principles of metastability in polymer phases and phase transitions and provides illustrations from current experimental works in selected areas.

On the polymorphism of benzocaine; a low-temperature structural phase transition for form (II).

PubMed

Chan, Eric J; Rae, A David; Welberry, T Richard

2009-08-01

A low-temperature structural phase transition has been observed for form (II) of benzocaine (BZC). Lowering the temperature doubles the b-axis repeat and changes the space group from P2(1)2(1)2(1) to P112(1) with gamma now 99.37 degrees. The structure is twinned, the twin rule corresponding to a 2(1) screw rotation parallel to a. The phase transition is associated with a sequential displacement parallel to a of zigzag bi-layers of ribbons perpendicular to b*. No similar phase transition was observed for form (I) and this was attributed to the different packing symmetries of the two room-temperature polymorphic forms.

Structural Health Monitoring of Railway Transition Zones Using Satellite Radar Data.

PubMed

Wang, Haoyu; Chang, Ling; Markine, Valeri

2018-01-31

Transition zones in railway tracks are locations with considerable changes in the rail-supporting structure. Typically, they are located near engineering structures, such as bridges, culverts and tunnels. In such locations, severe differential settlements often occur due to the different material properties and structure behavior. Without timely maintenance, the differential settlement may lead to the damage of track components and loss of passenger's comfort. To ensure the safety of railway operations and reduce the maintenance costs, it is necessary to consecutively monitor the structural health condition of the transition zones in an economical manner and detect the changes at an early stage. However, using the current in situ monitoring of transition zones is hard to achieve this goal, because most in situ techniques (e.g., track-measuring coaches) are labor-consuming and usually not frequently performed (approximately twice a year in the Netherlands). To tackle the limitations of the in situ techniques, a Satellite Synthetic Aperture Radar (InSAR) system is presented in this paper, which provides a potential solution for a consecutive structural health monitoring of transition zones with bi-/tri-weekly data update and mm-level precision. To demonstrate the feasibility of the InSAR system for monitoring transition zones, a transition zone is tested. The results show that the differential settlement in the transition zone and the settlement rate can be observed and detected by the InSAR measurements. Moreover, the InSAR results are cross-validated against measurements obtained using a measuring coach and a Digital Image Correlation (DIC) device. The results of the three measuring techniques show a good correlation, which proves the applicability of InSAR for the structural health monitoring of transition zones in railway track.

Structural Health Monitoring of Railway Transition Zones Using Satellite Radar Data

PubMed Central

Chang, Ling; Markine, Valeri

2018-01-01

Transition zones in railway tracks are locations with considerable changes in the rail-supporting structure. Typically, they are located near engineering structures, such as bridges, culverts and tunnels. In such locations, severe differential settlements often occur due to the different material properties and structure behavior. Without timely maintenance, the differential settlement may lead to the damage of track components and loss of passenger’s comfort. To ensure the safety of railway operations and reduce the maintenance costs, it is necessary to consecutively monitor the structural health condition of the transition zones in an economical manner and detect the changes at an early stage. However, using the current in situ monitoring of transition zones is hard to achieve this goal, because most in situ techniques (e.g., track-measuring coaches) are labor-consuming and usually not frequently performed (approximately twice a year in the Netherlands). To tackle the limitations of the in situ techniques, a Satellite Synthetic Aperture Radar (InSAR) system is presented in this paper, which provides a potential solution for a consecutive structural health monitoring of transition zones with bi-/tri-weekly data update and mm-level precision. To demonstrate the feasibility of the InSAR system for monitoring transition zones, a transition zone is tested. The results show that the differential settlement in the transition zone and the settlement rate can be observed and detected by the InSAR measurements. Moreover, the InSAR results are cross-validated against measurements obtained using a measuring coach and a Digital Image Correlation (DIC) device. The results of the three measuring techniques show a good correlation, which proves the applicability of InSAR for the structural health monitoring of transition zones in railway track. PMID:29385070

Improving the Transition of Earth Satellite Observations from Research to Operations

NASA Technical Reports Server (NTRS)

Goodman, Steven J.; Lapenta, William M.; Jedlovec, Gary J.

2004-01-01

There are significant gaps between the observations, models, and decision support tools that make use of new data. These challenges include: 1) Decreasing the time to incorporate new satellite data into operational forecast assimilation systems, 2) Blending in-situ and satellite observing systems to produce the most accurate and comprehensive data products and assessments, 3) Accelerating the transition from research to applications through national test beds, field campaigns, and pilot demonstrations, and 4) Developing the partnerships and organizational structures to effectively transition new technology into operations. At the Short-term Prediction Research and Transition (SPORT) Center in Huntsville, Alabama, a NASA-NOAA-University collaboration has been developed to accelerate the infusion of NASA Earth science observations, data assimilation and modeling research into NWS forecast operations and decision-making. The SPoRT Center research focus is to improve forecasts through new observation capability and the regional prediction objectives of the US Weather Research Program dealing with 0-1 day forecast issues such as convective initiation and 24-hr quantitative precipitation forecasting. The near real-time availability of high-resolution experimental products of the atmosphere, land, and ocean from the Moderate Resolution Imaging Spectroradiometer (MODIS), the Advanced Infrared Spectroradiometer (AIRS), and lightning mapping systems provide an opportunity for science and algorithm risk reduction, and for application assessment prior to planned observations from the next generation of operational low Earth orbiting and geostationary Earth orbiting satellites. This paper describes the process for the transition of experimental products into forecast operations, current products undergoing assessment by forecasters, and plans for the future. The SPoRT Web page is at (http://www.ghcc.msfc.nasa.gov/sport).

Structural phase transitions in niobium oxide nanocrystals

NASA Astrophysics Data System (ADS)

Yuvakkumar, R.; Hong, Sun Ig

2015-09-01

Niobium oxide nanocrystals were successfully synthesized employing the green synthesis method. Phase formation, microstructure and compositional properties of 1, 4 and 7 days incubation treated samples after calcinations at 450 °C were examined using X-ray diffraction, Raman, photoluminescence (PL), infrared, X-ray photoelectron spectra and transmission electron microscopic characterizations. It was observed that phase formation of Nb2O5 nanocrystals was dependent upon the incubation period required to form stable metal oxides. The characteristic results clearly revealed that with increasing incubation and aging, the transformation of cubic, orthorhombic and monoclinic phases were observed. The uniform heating at room temperature (32 °C) and the ligation of niobium atoms due to higher phenolic constituents of utilized rambutan during aging processing plays a vital role in structural phase transitions in niobium oxide nanocrystals. The defects over a period of incubation and the intensities of the PL spectra changing over a period of aging were related to the amount of the defects induced by the phase transition.

Extrasolar Planet Transits Observed at Kitt Peak National Observatory

NASA Technical Reports Server (NTRS)

Sada, Pedro V.; Jennings, Donald E.; Deming, Drake; Jennings, Donald E.; Jackson, Brian; Hamilton, Catrina M.; Fraine, Jonathan; Peterson, Steven W.; Haase, Flynn; Bays, Kevin;

Transition mechanism of sH to filled-ice Ih structure of methane hydrate under fixed pressure condition

NASA Astrophysics Data System (ADS)

Kadobayashi, H.; Hirai, H.; Ohfuji, H.; Kojima, Y.; Ohishi, Y.; Hirao, N.; Ohtake, M.; Yamamoto, Y.

2017-10-01

The phase transition mechanism of methane hydrate from sH to filled-ice Ih structure was examined using a combination of time-resolved X-ray diffractometry (XRD) and Raman spectroscopy in conjunction with charge-coupled device (CCD) camera observation under fixed pressure conditions. Prior to time-resolved Raman experiments, the typical C-H vibration modes and their pressure dependence of three methane hydrate structures, fluid methane and solid methane were measured using Raman spectroscopy to distinguish the phase transitions of methane hydrates from decomposition to solid methane and ice VI or VII. Experimental results by XRD, Raman spectroscopy and CCD camera observation revealed that the structural transition of sH to filled-ice Ih occurs through a collapse of the sH framework followed by the release of fluid methane that is then gradually incorporated into the filled-ice Ih to reconstruct its structure. These observations suggest that the phase transition of sH to filled-ice Ih takes place by a typical reconstructive mechanism.

Anomalous structural transition of confined hard squares.

PubMed

Gurin, Péter; Varga, Szabolcs; Odriozola, Gerardo

2016-11-01

Structural transitions are examined in quasi-one-dimensional systems of freely rotating hard squares, which are confined between two parallel walls. We find two competing phases: one is a fluid where the squares have two sides parallel to the walls, while the second one is a solidlike structure with a zigzag arrangement of the squares. Using transfer matrix method we show that the configuration space consists of subspaces of fluidlike and solidlike phases, which are connected with low probability microstates of mixed structures. The existence of these connecting states makes the thermodynamic quantities continuous and precludes the possibility of a true phase transition. However, thermodynamic functions indicate strong tendency for the phase transition and our replica exchange Monte Carlo simulation study detects several important markers of the first order phase transition. The distinction of a phase transition from a structural change is practically impossible with simulations and experiments in such systems like the confined hard squares.

Phase Transition of H 2 in Subnanometer Pores Observed at 75 K

DOE PAGES

Olsen, Raina J.; Gillespie, Andrew K.; Contescu, Cristian I.; ...

2017-10-30

In this paper, we report a phase transition in H 2 adsorbed in a locally graphitic Saran carbon with subnanometer pores 0.5–0.65 nm in width, in which two layers of hydrogen can just barely squeeze, provided they pack tightly. The phase transition is observed at 75 K, temperatures far higher than other systems in which an adsorbent is known to increase phase transition temperatures: for instance, H 2 melts at 14 K in the bulk, but at 20 K on graphite because the solid H 2 is stabilized by the surface structure. Here we observe a transition at 75 Kmore » and 77–200 bar: from a low-temperature, low-density phase to a high-temperature, higher density phase. We model the low-density phase as a monolayer commensurate solid composed mostly of para-H 2 (the ground nuclear spin state, S = 0) and the high-density phase as an orientationally ordered bilayer commensurate solid composed mostly of ortho-H 2 (S = 1). We attribute the increase in density with temperature to the fact that the oblong ortho-H 2 can pack more densely. The transition is observed using two experiments. The high-density phase is associated with an increase in neutron backscatter by a factor of 7.0 ± 0.1. Normally, hydrogen produces no backscatter (scattering angle >90°). This backscatter appears along with a discontinuous increase in the excitation mass from 1.2 amu to 21.0 ± 2.3 amu, which we associate with collective nuclear spin excitations in the orientationally ordered phase. Film densities were measured using hydrogen adsorption. Finally, no phase transition was observed in H 2 adsorbed in control activated carbon materials.« less

Phase Transition of H 2 in Subnanometer Pores Observed at 75 K

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

Olsen, Raina J.; Gillespie, Andrew K.; Contescu, Cristian I.

In this paper, we report a phase transition in H 2 adsorbed in a locally graphitic Saran carbon with subnanometer pores 0.5–0.65 nm in width, in which two layers of hydrogen can just barely squeeze, provided they pack tightly. The phase transition is observed at 75 K, temperatures far higher than other systems in which an adsorbent is known to increase phase transition temperatures: for instance, H 2 melts at 14 K in the bulk, but at 20 K on graphite because the solid H 2 is stabilized by the surface structure. Here we observe a transition at 75 Kmore » and 77–200 bar: from a low-temperature, low-density phase to a high-temperature, higher density phase. We model the low-density phase as a monolayer commensurate solid composed mostly of para-H 2 (the ground nuclear spin state, S = 0) and the high-density phase as an orientationally ordered bilayer commensurate solid composed mostly of ortho-H 2 (S = 1). We attribute the increase in density with temperature to the fact that the oblong ortho-H 2 can pack more densely. The transition is observed using two experiments. The high-density phase is associated with an increase in neutron backscatter by a factor of 7.0 ± 0.1. Normally, hydrogen produces no backscatter (scattering angle >90°). This backscatter appears along with a discontinuous increase in the excitation mass from 1.2 amu to 21.0 ± 2.3 amu, which we associate with collective nuclear spin excitations in the orientationally ordered phase. Film densities were measured using hydrogen adsorption. Finally, no phase transition was observed in H 2 adsorbed in control activated carbon materials.« less

HIGH-PRESSURE PHYSICS. Direct observation of an abrupt insulator-to-metal transition in dense liquid deuterium.

PubMed

Knudson, M D; Desjarlais, M P; Becker, A; Lemke, R W; Cochrane, K R; Savage, M E; Bliss, D E; Mattsson, T R; Redmer, R

2015-06-26

Eighty years ago, it was proposed that solid hydrogen would become metallic at sufficiently high density. Despite numerous investigations, this transition has not yet been experimentally observed. More recently, there has been much interest in the analog of this predicted metallic transition in the dense liquid, due to its relevance to planetary science. Here, we show direct observation of an abrupt insulator-to-metal transition in dense liquid deuterium. Experimental determination of the location of this transition provides a much-needed benchmark for theory and may constrain the region of hydrogen-helium immiscibility and the boundary-layer pressure in standard models of the internal structure of gas-giant planets. Copyright © 2015, American Association for the Advancement of Science.

Characterizing Gaint Exoplanets through Multiwavelength Transit Observations

NASA Astrophysics Data System (ADS)

Kasper, David; Cole, Jackson L.; Gardner, Cristilyn N.; Garver, Bethany R.; Jarka, Kyla L.; Kar, Aman; McGough, Aylin M.; PeQueen, David J.; Rivera, Daniel Ivan; Jang-Condell, Hannah; Kobulnicky, Henry A.; Dale, Daniel A.

2018-01-01

Observing the characteristics of giant exoplanets is possible with ground-based telescopes and modern observational methods. We are performing characterizations of multiple giant exoplanets based on 85 allotted nights of transit observations with the 2.3 m Wyoming Infrared Observatory using Sloan filters. In particular, constraints can be made on the atmospheres of our targets from the wavelength (in)dependence in the depth of the transit observations. We present early multiwavelength photometric results on the exoplanet HD 189733 b with comparison to literature sources to exemplify the methodology employed. In total, 15 exoplanets were observed across multiple wavelengths. The majority of the observing allotted to the project was completed as part of the 2017 Summer REU at the University of Wyoming. This work will significantly contribute to the growing number of observed atmospheres and influence interpretation of future WFIRST, JWST, and TESS targets. This work is supported by the National Science Foundation under REU grant AST 1560461.

Characterizing Giant Exoplanets through Multiwavelength Transit Observations: XO-1 b

NASA Astrophysics Data System (ADS)

Cole, Jackson Lane; Gardner, Cristilyn N.; Garver, Bethany R.; Jarka, Kyla L.; Kar, Aman; McGough, Aylin M.; PeQueen, David J.; Rivera, Daniel Ivan; Kasper, David; Jang-Condell, Hannah; Kobulnicky, Henry; Dale, Daniel

2018-01-01

Multiwavelength observations of transiting exoplanets can reveal wavelength dependence of the observed transit depth (or a lack thereof), thereby allowing for thorough characterization of their atmospheres. In support of a larger project performing these characterizations of 12 transiting giant exoplanets through 66 nights of continuous observation at the 2.3 m Wyoming Infrared Observatory (WIRO), we report an updated ephemeris for transiting exoplanet XO- 1 b. We carried out an MCMC analysis on photometric data obtained using the standard broad bandpass Sloan filter system. Our data set for XO-1 b is the most limited of those contributing to the larger project, the target having only been successfully observed from the transit midpoint to the egress on one night with limited out-of-transit data available. Exoplanet XO-1 b is a planet transiting star XO-1 (GSC 02041-01657) of type G1 V with V = 11.19 McCullough et al. (2006). This work is supported by the National Science Foundation under REU grant AST 1560461.

NMR, symmetry elements, structure and phase transitions in the argyrodite family

NASA Astrophysics Data System (ADS)

Gaudin, E.; Taulelle, F.; Boucher, F.; Evain, M.

1998-02-01

Cu7PSe6 belongs to a family of structures known as the argyrodites. It undergoes two phases transitions. The high temperature phase has been determined by X-ray diffraction. It has a Foverline{4}3m space group. Medium temperature phases have been refined using a non-harmonic technique and the space group proposed is P213. The low temperature phase had an apparent space group of Foverline{4}3m also. Use of X-ray diffraction and NMR together has allowed to determine the space groups of all phases as being respectively Foverline{4}3m, P213 and Pmn21. Positioning of disordered coppers in the structure is therefore possible and the structure can be described by connex polyhedra of PSe3-4 and SeCux-2_x. The phase transitions can be understood by an ordered motion of SeCux-2x polyhedra. If these polyhedra set in motion independently two transitions are to be observed, if they are coupled only one is observed. Cu7PSe6 appartient à une famille de composés connus sous le nom d'argyrodites. Cu7PSe6 possède deux transitions de phase. La structure de haute température a été déterminée par diffraction des rayons X. Elle se décrit par le groupe d'espace Foverline{4}3m. La phase de moyenne température a été raffinée en utilisant une technique non-harmonique et le groupe d'espace proposé est P213. La phase de basse température possède également un groupe d'espace apparent Foverline{4}3m. En utilisant ensemble la diffraction des rayons X et la RMN, il a été possible de déterminer les groupes d'espace de toutes les phases comme étant respectivement Foverline{4}3m, P213 et Pmn21. Placer les atomes de cuivre, désordonnés, dans la structure devient alors possible et la structure peut se décrire comme un ensemble de polyèdres connexes de PSe3-4 et SeCux-2_x. Les transitions de phases se décrivent alors comme des mouvements ordonnés des polyèdres SeCux-2_x. Si ces polyèdres se mettent en mouvement indépendamment, deux transitions de phases sont attendues, si

Characterizing Giant Exoplanets through Multiwavelength Transit Observations: KELT-9b

NASA Astrophysics Data System (ADS)

Gardner, Cristilyn N.; Cole, Jackson L.; Garver, Bethany R.; Jarka, Kyla L.; Kar, Aman; McGough, Aylin M.; PeQueen, David J.; Rivera, Daniel I.; Kasper, David; Jang-Condell, Hannah; Kobulnicky, Henry A.; Dale, Daniel A.

2018-01-01

Multiwavelength observations of host stellar light scattered through an exoplanet's atmosphere during a transit characterizes exoplanetary parameters. Using the Wyoming Infrared Observatory 2.3-meter telescope, we observed primary transits of KELT-9b in the ugriz Sloan filters. We present an analysis of the phase-folded transit observations of KELT-9b using a Bayesian statistical approach. By plotting the transit depth as a function of wavelength, our preliminary results are indicative of scattering in the atmosphere surrounding KELT-9b. This work is supported by the National Science Foundation under REU grant AST 1560461 and PAARE grant AST 1559559.

Local-structure change rendered by electronic localization-delocalization transition in cerium-based metallic glasses

NASA Astrophysics Data System (ADS)

Luo, Qiang; Schwarz, Björn; Swarbrick, Janine C.; Bednarčik, Jozef; Zhu, Yingcai; Tang, Meibo; Zheng, Lirong; Li, Ran; Shen, Jun; Eckert, Jürgen

2018-02-01

With increasing temperature, metallic glasses (MGs) undergo first glass transition without pronounced structural change and then crystallization with distinct variation in structure and properties. The present study shows a structural change of short-range order induced by an electron-delocalization transition, along with an unusual large-volume shrinkage in Ce-based MGs. An f -electron localization-delocalization transition with thermal hysteresis is observed from the temperature dependence of x-ray absorption spectroscopy and resonant inelastic x-ray scattering spectra, indicating an inheritance of the 4 f configuration of pure Ce. However, the delocalization transition becomes broadened due to the local structural heterogeneity and related fluctuation of 4 f levels in the Ce-based MGs. The amorphous structure regulated 4 f delocalization of Ce leads to bond shortening and abnormal structure change of the topological and chemical short-range orders. Due to the hierarchical bonding nature, the structure should change in a similar manner on different length scales (but not isostructurally like the Ce metal) in Ce-based MGs.

Planetary transit observations at the University Observatory Jena: TrES-2

NASA Astrophysics Data System (ADS)

Raetz, St.; Mugrauer, M.; Schmidt, T. O. B.; Roell, T.; Eisenbeiss, T.; Hohle, M. M.; Koeltzsch, A.; Vaňko, M.; Ginski, Ch.; Marka, C.; Moualla, M.; Tetzlaff, N.; Seifahrt, A.; Broeg, Ch.; Koppenhoefer, J.; Raetz, M.; Neuhäuser, R.

2009-05-01

We report on observations of several transit events of the transiting planet TrES-2 obtained with the Cassegrain-Teleskop-Kamera at the University Observatory Jena. Between March 2007 and November 2008 ten different transits and almost a complete orbital period were observed. Overall, in 40 nights of observation 4291 exposures (in total 71.52 h of observation) of the TrES-2 parent star were taken. With the transit timings for TrES-2 from the 34 events published by the TrES-network, the Transit Light Curve project and the Exoplanet Transit Database plus our own ten transits, we find that the orbital period is P=(2.470614± 0.000001) d, a slight change by ˜ 0.6 s compared to the previously published period. We present new ephemeris for this transiting planet. Furthermore, we found a second dip after the transit which could either be due to a blended variable star or occultation of a second star or even an additional object in the system. Our observations will be useful for future investigations of timing variations caused by additional perturbing planets and/or stellar spots and/or moons. Based on observations obtained with telescopes of the University Observatory Jena, which is operated by the Astrophysical Institute of the Friedrich-Schiller-University Jena and the 80cm telescope of the Wendelstein Observatory of the Ludwig-Maximilians-University Munich.

Can dead zones create structures like a transition disk?

NASA Astrophysics Data System (ADS)

Pinilla, Paola; Flock, Mario; Ovelar, Maria de Juan; Birnstiel, Til

2016-12-01

Context. Regions of low ionisation where the activity of the magneto-rotational instability is suppressed, the so-called dead zones, have been suggested to explain gaps and asymmetries of transition disks. Dead zones are therefore a potential cause for the observational signatures of transition disks without requiring the presence of embedded planets. Aims: We investigate the gas and dust evolution simultaneously assuming simplified prescriptions for a dead zone and a magnetohydrodynamic (MHD) wind acting on the disk. We explore whether the resulting gas and dust distribution can create signatures similar to those observed in transition disks. Methods: We imposed a dead zone and/or an MHD wind in the radial evolution of gas and dust in protoplanetary disks. For the dust evolution, we included the transport, growth, and fragmentation of dust particles. To compare with observations, we produced synthetic images in scattered optical light and in thermal emission at mm wavelengths. Results: In all models with a dead zone, a bump in the gas surface density is produced that is able to efficiently trap large particles (≳ 1 mm) at the outer edge of the dead zone. The gas bump reaches an amplitude of a factor of 5, which can be enhanced by the presence of an MHD wind that removes mass from the inner disk. While our 1D simulations suggest that such a structure can be present only for 1 Myr, the structure may be maintained for a longer time when more realistic 2D/3D simulations are performed. In the synthetic images, gap-like low-emission regions are seen at scattered light and in thermal emission at mm wavelengths, as previously predicted in the case of planet-disk interaction. Conclusions: Main signatures of transition disks can be reproduced by assuming a dead zone in the disk, such as gap-like structure in scattered light and millimetre continuum emission, and a lower gas surface density within the dead zone. Previous studies showed that the Rossby wave instability can

Pressure-induced Lifshitz and structural transitions in NbAs and TaAs: experiments and theory

NASA Astrophysics Data System (ADS)

Nath Gupta, Satyendra; Singh, Anjali; Pal, Koushik; Muthu, D. V. S.; Shekhar, C.; Elghazali, Moaz A.; Naumov, Pavel G.; Medvedev, Sergey A.; Felser, C.; Waghmare, U. V.; Sood, A. K.

2018-05-01

High pressure Raman, resistivity and synchrotron x-ray diffraction studies on Weyl semimetals NbAs and TaAs have been carried out along with density functional theoretical (DFT) analysis to explain pressure induced structural and electronic topological phase transitions. The frequencies of first order Raman modes harden with increasing pressure, exhibiting a slope change at GPa for NbAs and GPa for TaAs. The resistivities of NbAs and TaAs exhibit a minimum at pressures close to these transition pressures and also a change in the bulk modulus is observed. Our first-principles calculations reveal that the transition is associated with an electronic Lifshitz transition at for NbAs while it is a structural phase transition from body centered tetragonal to hexagonal phase at for TaAs. Further, our DFT calculations show a structural phase transition at 24 GPa from body centered tetragonal phase to hexagonal phase.

Structural phase transitions in yttrium under ultrahigh pressures

NASA Astrophysics Data System (ADS)

Samudrala, Gopi K.; Tsoi, Georgiy M.; Vohra, Yogesh K.

2012-09-01

X-ray diffraction studies were carried out on the rare earth metal yttrium up to 177 GPa in a diamond anvil cell at room temperature. Yttrium was compressed to 37% of its initial volume at the highest pressure. The rare earth crystal structure sequence hcp → Sm type → dhcp → mixed(dhcp + fcc) → distorted fcc (dfcc) is observed in yttrium below 50 GPa. The dfcc (hR24) phase has been observed to persist in the pressure range of 50-95 GPa. A structural transition from dfcc to a low symmetry phase has been observed in yttrium at 99 ± 4 GPa with a volume change of - 2.6%. This low symmetry phase has been identified as a monoclinic C2/m phase, which has also been observed in other rare earth elements under high pressures. The appearance of this low symmetry monoclinic phase in yttrium shows that its electronic structure under extreme conditions resembles that of heavy rare earth metals, with a significant increase in d-band character of the valence electrons and possibly some f-electron states near the Fermi level.

Structural phase transitions in yttrium under ultrahigh pressures.

PubMed

Samudrala, Gopi K; Tsoi, Georgiy M; Vohra, Yogesh K

2012-09-12

X-ray diffraction studies were carried out on the rare earth metal yttrium up to 177 GPa in a diamond anvil cell at room temperature. Yttrium was compressed to 37% of its initial volume at the highest pressure. The rare earth crystal structure sequence hcp → Sm type → dhcp → mixed(dhcp + fcc) → distorted fcc (dfcc) is observed in yttrium below 50 GPa. The dfcc (hR24) phase has been observed to persist in the pressure range of 50-95 GPa. A structural transition from dfcc to a low symmetry phase has been observed in yttrium at 99 ± 4 GPa with a volume change of - 2.6%. This low symmetry phase has been identified as a monoclinic C2/m phase, which has also been observed in other rare earth elements under high pressures. The appearance of this low symmetry monoclinic phase in yttrium shows that its electronic structure under extreme conditions resembles that of heavy rare earth metals, with a significant increase in d-band character of the valence electrons and possibly some f-electron states near the Fermi level.

Phase transitions in mixed gas hydrates: experimental observations versus calculated data.

PubMed

Schicks, Judith M; Naumann, Rudolf; Erzinger, Jörg; Hester, Keith C; Koh, Carolyn A; Sloan, E Dendy

2006-06-15

This paper presents the phase behavior of multicomponent gas hydrate systems formed from primarily methane with small amounts of ethane and propane. Experimental conditions were typically in a pressure range between 1 and 6 MPa, and the temperature range was between 260 and 290 K. These multicomponent systems have been investigated using a variety of techniques including microscopic observations, Raman spectroscopy, and X-ray diffraction. These techniques, used in combination, allowed for measurement of the hydrate structure and composition, while observing the morphology of the hydrate crystals measured. The hydrate formed immediately below the three-phase line (V-L --> V-L-H) and contained crystals that were both light and dark in appearance. The light crystals, which visually were a single solid phase, showed a spectroscopic indication for the presence of occluded free gas in the hydrate. In contrast, the dark crystals were measured to be structure II (sII) without the presence of these occluded phases. Along with hydrate measurements near the decomposition line, an unexpected transformation process was visually observed at P-T-conditions in the stability field of the hydrates. Larger crystallites transformed into a foamy solid upon cooling over this transition line (between 5 and 10 K below the decomposition temperature). Below the transition line, a mixture of sI and sII was detected. This is the first time that these multicomponent systems have been investigated at these pressure and temperature conditions using both visual and spectroscopic techniques. These techniques enabled us to observe and measure the unexpected transformation process showing coexistence of different gas hydrate phases.

Nanotwinning and structural phase transition in CdS quantum dots

PubMed Central

2012-01-01

Nanotwin structures are observed in high-resolution transmission electron microscopy studies of cubic phase CdS quantum dots in powder form by chemical co-precipitation method. The deposition of thin films of nanocrystalline CdS is carried out on silicon, glass, and TEM grids keeping the substrates at room temperature (RT) and 200°C by pulsed laser ablation. These films are then subjected to thermal annealing at different temperatures. Glancing angle X-ray diffraction results confirm structural phase transitions after thermal annealing of films deposited at RT and 200°C. The variation of average particle size and ratio of intensities in Raman peaks I2LO/I1LO with annealing temperature are studied. It is found that electron-phonon interaction is a function of temperature and particle size and is independent of the structure. Besides Raman modes LO, 2LO and 3LO of CdS at approximately 302, 603, and 903 cm−1 respectively, two extra Raman modes at approximately 390 and 690 cm−1 are studied for the first time. The green and orange emissions observed in photoluminescence are correlated with phase transition. PMID:23092351

Nanotwinning and structural phase transition in CdS quantum dots

NASA Astrophysics Data System (ADS)

Kumar, Pragati; Saxena, Nupur; Chandra, Ramesh; Gupta, Vinay; Agarwal, Avinash; Kanjilal, Dinakar

2012-10-01

Nanotwin structures are observed in high-resolution transmission electron microscopy studies of cubic phase CdS quantum dots in powder form by chemical co-precipitation method. The deposition of thin films of nanocrystalline CdS is carried out on silicon, glass, and TEM grids keeping the substrates at room temperature (RT) and 200°C by pulsed laser ablation. These films are then subjected to thermal annealing at different temperatures. Glancing angle X-ray diffraction results confirm structural phase transitions after thermal annealing of films deposited at RT and 200°C. The variation of average particle size and ratio of intensities in Raman peaks I 2LO/ I 1LO with annealing temperature are studied. It is found that electron-phonon interaction is a function of temperature and particle size and is independent of the structure. Besides Raman modes LO, 2LO and 3LO of CdS at approximately 302, 603, and 903 cm-1 respectively, two extra Raman modes at approximately 390 and 690 cm-1 are studied for the first time. The green and orange emissions observed in photoluminescence are correlated with phase transition.

Nanotwinning and structural phase transition in CdS quantum dots.

PubMed

Kumar, Pragati; Saxena, Nupur; Chandra, Ramesh; Gupta, Vinay; Agarwal, Avinash; Kanjilal, Dinakar

2012-10-23

Nanotwin structures are observed in high-resolution transmission electron microscopy studies of cubic phase CdS quantum dots in powder form by chemical co-precipitation method. The deposition of thin films of nanocrystalline CdS is carried out on silicon, glass, and TEM grids keeping the substrates at room temperature (RT) and 200°C by pulsed laser ablation. These films are then subjected to thermal annealing at different temperatures. Glancing angle X-ray diffraction results confirm structural phase transitions after thermal annealing of films deposited at RT and 200°C. The variation of average particle size and ratio of intensities in Raman peaks I2LO/I1LO with annealing temperature are studied. It is found that electron-phonon interaction is a function of temperature and particle size and is independent of the structure. Besides Raman modes LO, 2LO and 3LO of CdS at approximately 302, 603, and 903 cm-1 respectively, two extra Raman modes at approximately 390 and 690 cm-1 are studied for the first time. The green and orange emissions observed in photoluminescence are correlated with phase transition.

Sol-gel transition of organogels observed by terahertz spectroscopy

NASA Astrophysics Data System (ADS)

Hoshina, Hiromichi; Ozaki, Atsumi; Itagaki, Yusuke; Yajima, Setsuko; Suzuki, Hal; Ishii, Shinya; Ishida, Misaki; Uchiyama, Tetsuji; Kimura, Keiichi; Otani, Chiko

2014-07-01

Terahertz (THz) absorption spectra of organogels consisting of (1R,2R)-1,2-bis(dodecanoylamino)cyclohexane/2-nitrophenyl octyl ether (RR-BDC/NPOE) and RR-BDC/n-dodecane were measured by Fourier-transform far-infrared (FT-FIR) spectroscopy. The vibrational peaks of the gels were observed at the same frequencies as those of the pure gelator, suggesting that the intermolecular structure around the Nsbnd H⋯Odbnd C hydrogen bond is maintained in the gel phase. Temperature-dependent spectroscopy showed a drastic spectral change at the sol-gel transition temperature, in which the vibrational peak at 3.5 THz disappears and a new peak appears at 2.9 THz. The change in THz vibrational frequency is indicative of the structural collapse of the hydrogen-bonded fibrous architecture in the sol phase.

Direct Observations of a Dynamically Driven Phase Transition with in situ X-Ray Diffraction in a Simple Ionic Crystal

NASA Astrophysics Data System (ADS)

Kalita, Patricia; Specht, Paul; Root, Seth; Sinclair, Nicholas; Schuman, Adam; White, Melanie; Cornelius, Andrew L.; Smith, Jesse; Sinogeikin, Stanislav

2017-12-01

We report real-time observations of a phase transition in the ionic solid CaF2 , a model A B2 structure in high-pressure physics. Synchrotron x-ray diffraction coupled with dynamic loading to 27.7 GPa, and separately with static compression, follows, in situ, the fluorite to cotunnite structural phase transition, both on nanosecond and on minute time scales. Using Rietveld refinement techniques, we examine the kinetics and hysteresis of the transition. Our results give insight into the kinetic time scale of the fluorite-cotunnite phase transition under shock compression, which is relevant to a number of isomorphic compounds.

Tension-dependent structural deformation alters single-molecule transition kinetics.

PubMed

Sudhanshu, B; Mihardja, S; Koslover, E F; Mehraeen, S; Bustamante, C; Spakowitz, A J

2011-02-01

We analyze the response of a single nucleosome to tension, which serves as a prototypical biophysical measurement where tension-dependent deformation alters transition kinetics. We develop a statistical-mechanics model of a nucleosome as a wormlike chain bound to a spool, incorporating fluctuations in the number of bases bound, the spool orientation, and the conformations of the unbound polymer segments. With the resulting free-energy surface, we perform dynamic simulations that permit a direct comparison with experiments. This simple approach demonstrates that the experimentally observed structural states at nonzero tension are a consequence of the tension and that these tension-induced states cease to exist at zero tension. The transitions between states exhibit substantial deformation of the unbound polymer segments. The associated deformation energy increases with tension; thus, the application of tension alters the kinetics due to tension-induced deformation of the transition states. This mechanism would arise in any system where the tether molecule is deformed in the transition state under the influence of tension.

Temperature-Controlled High-Speed AFM: Real-Time Observation of Ripple Phase Transitions.

PubMed

Takahashi, Hirohide; Miyagi, Atsushi; Redondo-Morata, Lorena; Scheuring, Simon

2016-11-01

With nanometer lateral and Angstrom vertical resolution, atomic force microscopy (AFM) has contributed unique data improving the understanding of lipid bilayers. Lipid bilayers are found in several different temperature-dependent states, termed phases; the main phases are solid and fluid phases. The transition temperature between solid and fluid phases is lipid composition specific. Under certain conditions some lipid bilayers adopt a so-called ripple phase, a structure where solid and fluid phase domains alternate with constant periodicity. Because of its narrow regime of existence and heterogeneity ripple phase and its transition dynamics remain poorly understood. Here, a temperature control device to high-speed atomic force microscopy (HS-AFM) to observe dynamics of phase transition from ripple phase to fluid phase reversibly in real time is developed and integrated. Based on HS-AFM imaging, the phase transition processes from ripple phase to fluid phase and from ripple phase to metastable ripple phase to fluid phase could be reversibly, phenomenologically, and quantitatively studied. The results here show phase transition hysteresis in fast cooling and heating processes, while both melting and condensation occur at 24.15 °C in quasi-steady state situation. A second metastable ripple phase with larger periodicity is formed at the ripple phase to fluid phase transition when the buffer contains Ca 2+ . The presented temperature-controlled HS-AFM is a new unique experimental system to observe dynamics of temperature-sensitive processes at the nanoscopic level. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide

DOE PAGES

Whitfield, P. S.; Herron, N.; Guise, W. E.; ...

2016-10-21

Here, we examine the crystal structures and structural phase transitions of the deuterated, partially deuterated and hydrogenous organic-inorganic hybrid perovskite methyl ammonium lead iodide (MAPbI 3) using time-of-flight neutron and synchrotron X-ray powder diffraction. Near 330 K the high temperature cubic phases transformed to a body-centered tetragonal phase. The variation of the order parameter Q for this transition scaled with temperature T as Q (T c-T) , where T c is the critical temperature and the exponent was close to , as predicted for a tricritical phase transition. We also observed coexistence of the cubic and tetragonal phases over amore » range of temperature in all cases, demonstrating that the phase transition was in fact first-order, although still very close to tricritical. Upon cooling further, all the tetragonal phases transformed into a low temperature orthorhombic phase around 160 K, again via a first-order phase transition. Finally, based upon these results, we discuss the impact of the structural phase transitions upon photovoltaic performance of MAPbI 3 based solar cells.« less

Pressure-induced Lifshitz and structural transitions in NbAs and TaAs: experiments and theory.

PubMed

Gupta, Satyendra Nath; Singh, Anjali; Pal, Koushik; Muthu, D V S; Shekhar, C; Elghazali, Moaz A; Naumov, Pavel G; Medvedev, Sergey A; Felser, C; Waghmare, U V; Sood, A K

2018-05-10

High pressure Raman, resistivity and synchrotron x-ray diffraction studies on Weyl semimetals NbAs and TaAs have been carried out along with density functional theoretical (DFT) analysis to explain pressure induced structural and electronic topological phase transitions. The frequencies of first order Raman modes harden with increasing pressure, exhibiting a slope change at [Formula: see text] GPa for NbAs and [Formula: see text] GPa for TaAs. The resistivities of NbAs and TaAs exhibit a minimum at pressures close to these transition pressures and also a change in the bulk modulus is observed. Our first-principles calculations reveal that the transition is associated with an electronic Lifshitz transition at [Formula: see text] for NbAs while it is a structural phase transition from body centered tetragonal to hexagonal phase at [Formula: see text] for TaAs. Further, our DFT calculations show a structural phase transition at 24 GPa from body centered tetragonal phase to hexagonal phase.

Titan solar occultation observations reveal transit spectra of a hazy world.

PubMed

Robinson, Tyler D; Maltagliati, Luca; Marley, Mark S; Fortney, Jonathan J

2014-06-24

High-altitude clouds and hazes are integral to understanding exoplanet observations, and are proposed to explain observed featureless transit spectra. However, it is difficult to make inferences from these data because of the need to disentangle effects of gas absorption from haze extinction. Here, we turn to the quintessential hazy world, Titan, to clarify how high-altitude hazes influence transit spectra. We use solar occultation observations of Titan's atmosphere from the Visual and Infrared Mapping Spectrometer aboard National Aeronautics and Space Administration's (NASA) Cassini spacecraft to generate transit spectra. Data span 0.88-5 μm at a resolution of 12-18 nm, with uncertainties typically smaller than 1%. Our approach exploits symmetry between occultations and transits, producing transit radius spectra that inherently include the effects of haze multiple scattering, refraction, and gas absorption. We use a simple model of haze extinction to explore how Titan's haze affects its transit spectrum. Our spectra show strong methane-absorption features, and weaker features due to other gases. Most importantly, the data demonstrate that high-altitude hazes can severely limit the atmospheric depths probed by transit spectra, bounding observations to pressures smaller than 0.1-10 mbar, depending on wavelength. Unlike the usual assumption made when modeling and interpreting transit observations of potentially hazy worlds, the slope set by haze in our spectra is not flat, and creates a variation in transit height whose magnitude is comparable to those from the strongest gaseous-absorption features. These findings have important consequences for interpreting future exoplanet observations, including those from NASA's James Webb Space Telescope.

Survey of CRISM Transition Phase Observations

NASA Astrophysics Data System (ADS)

Seelos, F. P.; Murchie, S. L.; Choo, T. H.; McGovern, J. A.

2006-12-01

The Mars Reconnaissance Orbiter (MRO) transition phase extends from the end of aerobraking (08/30/06) to the start of the Primary Science Phase (PSP) (11/08/2006). Within this timeframe, the Compact Reconnaissance Imaging Spectrometer for Mars (CRISM) will acquire Mars scene observations in association with the deployment of the telescope cover (09/27/06) and during the operational checkout of the full science payload (09/29/06 - 10/05/06). The CRISM cover opening sequence includes scene observations that will be used to verify deployment and to validate the on-orbit instrument wavelength calibration. The limited cover opening observation set consists of: 1. A hyperspectral nadir scan acquired as the cover is deployed (first light) 2. A single targeted (gimbaled) hyperspectral observation in the northern plains 3. A restricted duration nadir multispectral strip The high level objectives for the science payload checkout are to obtain observations in support of in-flight wavelength, radiometric, and geometric instrument calibration, to acquire data that will contribute to the development of a first-order hyperspectral atmospheric correction, and to exercise numerous spacecraft and instrument observing modes and strategies that will be employed during PSP. The science payload checkout also enables a unique collaboration between the Mars Express OMEGA and CRISM teams, with both spectrometers slated to observe common target locations with a minimal time offset for the purpose of instrument cross-calibration. The priority CRISM observations for the payload checkout include: 1. Multispectral nadir and hyperspectral off-nadir targeted observations in support of the cross-calibration experiment with OMEGA 2. Terminator-to-terminator multispectral data acquisition demonstrating the strategy that will be used to construct the global multispectral survey map 3. Terminator-to-terminator atmospheric emission phase function (EPF) data acquisition demonstrating the observation

Structured Transition Protocol for Children with Cystinosis

PubMed Central

Raina, Rupesh; Wang, Joseph; Krishnappa, Vinod

2017-01-01

The transition from pediatric to adult medical services has a greater impact on the care of adolescents or young adults with chronic diseases such as cystinosis. This transition period is a time of psychosocial development and new responsibilities placing these patients at increased risk of non-adherence. This can lead to serious adverse effects such as graft loss and progression of the disease. Our transition protocol will provide patients, families, physicians, and all those involved a structured guide to transitioning cystinosis patients. This structured protocol depends on four areas of competency: Recognition, Insight, Self-reliance, and Establishment of healthy habits (RISE). This protocol has not been tested and therefore challenges not realized. With a focus on medical, social, and educational/vocational aspects, we aim to improve transition for cystinosis patients in all aspects of their lives. PMID:28913329

Characterizing Giant Exoplanets through Multiwavelength Transit Observations: HAT-P-57 b

NASA Astrophysics Data System (ADS)

Garver, Bethany Ray; Cole, Jackson Lane; Gardner, Cristilyn N.; Jarka, Kyla L.; Kar, Aman; McGough, Aylin M.; PeQueen, David Jeffrey; Rivera, Daniel Ivan; Kasper, David; Jang-Condell, Hannah; Kobulnicky, Henry; Dale, Daniel

2018-01-01

Giant planets have thick atmospheres. By observing transits through multiple filters at different wavelengths, we can make constraints on the atmospheres of those planets. When the planets are observed via transit, Rayleigh scattering can cause the transit depth to vary with wavelength. HAT-P-57 b is a giant exoplanet that is observable using the 2.3-meter telescope at the Wyoming Infrared Observatory. We observed half of a transit of HAT-P-57 b using Sloan filters g, r, i, and z. We present early results showing a variation in calculated radius with wavelength. Further observations are needed to confirm this variation and measure it more accurately. This work is supported by the National Science Foundation under REU grant AST 1560461.

Wilson loop's phase transition probed by non-local observable

NASA Astrophysics Data System (ADS)

Li, Hui-Ling; Feng, Zhong-Wen; Yang, Shu-Zheng; Zu, Xiao-Tao

2018-04-01

In order to give further insights into the holographic Van der Waals phase transition, it would be of great interest to investigate the behavior of Wilson loop across the holographic phase transition for a higher dimensional hairy black hole. We offer a possibility to proceed with a numerical calculation in order to discussion on the hairy black hole's phase transition, and show that Wilson loop can serve as a probe to detect a phase structure of the black hole. Furthermore, for a first order phase transition, we calculate numerically the Maxwell's equal area construction; and for a second order phase transition, we also study the critical exponent in order to characterize the Wilson loop's phase transition.

Observation of structure transition as a function of temperature in depositing hydrogenated sp2-rich carbon films

NASA Astrophysics Data System (ADS)

Wang, Yongfu; Gao, Kaixiong; Zhang, Junyan

2018-05-01

In this study, we carried out the transition experiments of graphite-like (GL) to fullerene-like (FL) structures by placing high temperature steel substrates in the depositing environment which can form FL hydrogenated carbon films. We investigated the changes of bond mixtures, H content, aromatic clusters and internal stress at the transition process, and proposed the transformation mechanism inferred from Raman, TEM cross-section, FTIR and XPS results. It was found that the size of aromatic clusters and accordingly graphene planes and the formation of edge dangling bonds were the key steps. H+ bombardment leaded to the splitting of large graphene planes (at GL stage) into more and smaller planes (at FL stage) and the formation of edge dangling bonds; Some of these dangling bonds were reduced by the formation of pentagons and subsequent curving of the smaller planes, which were an indicator of FL structures.

Structure identification within a transitioning swept-wing boundary layer

NASA Astrophysics Data System (ADS)

Chapman, Keith Lance

1997-08-01

Extensive measurements are made in a transitioning swept-wing boundary layer using hot-film, hot-wire and cross-wire anemometry. The crossflow-dominated flow contains stationary vortices that breakdown near mid-chord. The most amplified vortex wavelength is forced by the use of artificial roughness elements near the leading edge. Two-component velocity and spanwise surface shear-stress correlation measurements are made at two constant chord locations, before and after transition. Streamwise surface shear stresses are also measured through the entire transition region. Correlation techniques are used to identify stationary structures in the laminar regime and coherent structures in the turbulent regime. Basic techniques include observation of the spatial correlations and the spatially distributed auto-spectra. The primary and secondary instability mechanisms are identified in the spectra in all measured fields. The primary mechanism is seen to grow, cause transition and produce large-scale turbulence. The secondary mechanism grows through the entire transition region and produces the small-scale turbulence. Advanced techniques use linear stochastic estimation (LSE) and proper orthogonal decomposition (POD) to identify the spatio-temporal evolutions of structures in the boundary layer. LSE is used to estimate the instantaneous velocity fields using temporal data from just two spatial locations and the spatial correlations. Reference locations are selected using maximum RMS values to provide the best available estimates. POD is used to objectively determine modes characteristic of the measured flow based on energy. The stationary vortices are identified in the first laminar modes of each velocity component and shear component. Experimental evidence suggests that neighboring vortices interact and produce large coherent structures with spanwise periodicity at double the stationary vortex wavelength. An objective transition region detection method is developed using

Structure Identification Within a Transitioning Swept-Wing Boundary Layer

NASA Technical Reports Server (NTRS)

Chapman, Keith; Glauser, Mark

1996-01-01

Extensive measurements are made in a transitioning swept-wing boundary layer using hot-film, hot-wire and cross-wire anemometry. The crossflow-dominated flow contains stationary vortices that breakdown near mid-chord. The most amplified vortex wavelength is forced by the use of artificial roughness elements near the leading edge. Two-component velocity and spanwise surface shear-stress correlation measurements are made at two constant chord locations, before and after transition. Streamwise surface shear stresses are also measured through the entire transition region. Correlation techniques are used to identify stationary structures in the laminar regime and coherent structures in the turbulent regime. Basic techniques include observation of the spatial correlations and the spatially distributed auto-spectra. The primary and secondary instability mechanisms are identified in the spectra in all measured fields. The primary mechanism is seen to grow, cause transition and produce large-scale turbulence. The secondary mechanism grows through the entire transition region and produces the small-scale turbulence. Advanced techniques use Linear Stochastic Estimation (LSE) and Proper Orthogonal Decomposition (POD) to identify the spatio-temporal evolutions of structures in the boundary layer. LSE is used to estimate the instantaneous velocity fields using temporal data from just two spatial locations and the spatial correlations. Reference locations are selected using maximum RMS values to provide the best available estimates. POD is used to objectively determine modes characteristic of the measured flow based on energy. The stationary vortices are identified in the first laminar modes of each velocity component and shear component. Experimental evidence suggests that neighboring vortices interact and produce large coherent structures with spanwise periodicity at double the stationary vortex wavelength. An objective transition region detection method is developed using

Excitonic transitions in highly efficient (GaIn)As/Ga(AsSb) type-II quantum-well structures

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

Gies, S.; Kruska, C.; Berger, C.

2015-11-02

The excitonic transitions of the type-II (GaIn)As/Ga(AsSb) gain medium of a “W”-laser structure are characterized experimentally by modulation spectroscopy and analyzed using microscopic quantum theory. On the basis of the very good agreement between the measured and calculated photoreflectivity, the type-I or type-II character of the observable excitonic transitions is identified. Whereas the energetically lowest three transitions exhibit type-II character, the subsequent energetically higher transitions possess type-I character with much stronger dipole moments. Despite the type-II character, the quantum-well structure exhibits a bright luminescence.

Titan solar occultation observations reveal transit spectra of a hazy world

PubMed Central

Robinson, Tyler D.; Maltagliati, Luca; Marley, Mark S.; Fortney, Jonathan J.

2014-01-01

High-altitude clouds and hazes are integral to understanding exoplanet observations, and are proposed to explain observed featureless transit spectra. However, it is difficult to make inferences from these data because of the need to disentangle effects of gas absorption from haze extinction. Here, we turn to the quintessential hazy world, Titan, to clarify how high-altitude hazes influence transit spectra. We use solar occultation observations of Titan’s atmosphere from the Visual and Infrared Mapping Spectrometer aboard National Aeronautics and Space Administration’s (NASA) Cassini spacecraft to generate transit spectra. Data span 0.88–5 μm at a resolution of 12–18 nm, with uncertainties typically smaller than 1%. Our approach exploits symmetry between occultations and transits, producing transit radius spectra that inherently include the effects of haze multiple scattering, refraction, and gas absorption. We use a simple model of haze extinction to explore how Titan’s haze affects its transit spectrum. Our spectra show strong methane-absorption features, and weaker features due to other gases. Most importantly, the data demonstrate that high-altitude hazes can severely limit the atmospheric depths probed by transit spectra, bounding observations to pressures smaller than 0.1–10 mbar, depending on wavelength. Unlike the usual assumption made when modeling and interpreting transit observations of potentially hazy worlds, the slope set by haze in our spectra is not flat, and creates a variation in transit height whose magnitude is comparable to those from the strongest gaseous-absorption features. These findings have important consequences for interpreting future exoplanet observations, including those from NASA’s James Webb Space Telescope. PMID:24876272

Direct Observations of a Dynamically Driven Phase Transition with in situ X-Ray Diffraction in a Simple Ionic Crystal

DOE PAGES

Kalita, Patricia E.; Specht, Paul Elliot; Root, Seth; ...

2017-12-21

Here, we report real-time observations of a phase transition in the ionic solid CaF 2, a model AB 2 structure in high-pressure physics. Synchrotron x-ray diffraction coupled with dynamic loading to 27.7 GPa, and separately with static compression, follows, in situ, the fluorite to cotunnite structural phase transition, both on nanosecond and on minute time scales. Using Rietveld refinement techniques, we examine the kinetics and hysteresis of the transition. Our results give insight into the kinetic time scale of the fluorite-cotunnite phase transition under shock compression, which is relevant to a number of isomorphic compounds.

Magnetic and Structural Phase Transitions in Thulium under High Pressures and Low Temperatures

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

Vohra, Yogesh K.; Tsoi, Georgiy M.; Samudrala, Gopi K.

2017-10-01

The nature of 4f electrons in many rare earth metals and compounds may be broadly characterized as being either "localized" or "itinerant", and is held responsible for a wide range of physical and chemical properties. The pressure variable has a very dramatic effect on the electronic structure of rare earth metals which in turn drives a sequence of structural and magnetic transitions. We have carried out four-probe electrical resistance measurements on rare earth metal Thulium (Tm) under high pressures to 33 GPa and low temperatures to 10 K to monitor the magnetic ordering transition. These studies are complemented by anglemore » dispersive x-ray diffraction studies to monitor crystallographic phase transitions at high pressures and low temperatures. We observe an abrupt increase in magnetic ordering temperature in Tm at a pressure of 17 GPa on phase transition from ambient pressure hcp-phase to α-Sm phase transition. In addition, measured equation of state (EOS) at low temperatures show anomalously low thermal expansion coefficients likely linked to magnetic transitions.« less

Tension-dependent structural deformation alters single-molecule transition kinetics

PubMed Central

Sudhanshu, B.; Mihardja, S.; Koslover, E. F.; Mehraeen, S.; Bustamante, C.; Spakowitz, A. J.

2011-01-01

We analyze the response of a single nucleosome to tension, which serves as a prototypical biophysical measurement where tension-dependent deformation alters transition kinetics. We develop a statistical-mechanics model of a nucleosome as a wormlike chain bound to a spool, incorporating fluctuations in the number of bases bound, the spool orientation, and the conformations of the unbound polymer segments. With the resulting free-energy surface, we perform dynamic simulations that permit a direct comparison with experiments. This simple approach demonstrates that the experimentally observed structural states at nonzero tension are a consequence of the tension and that these tension-induced states cease to exist at zero tension. The transitions between states exhibit substantial deformation of the unbound polymer segments. The associated deformation energy increases with tension; thus, the application of tension alters the kinetics due to tension-induced deformation of the transition states. This mechanism would arise in any system where the tether molecule is deformed in the transition state under the influence of tension. PMID:21245354

Pressure-Induced Structural Phase Transition in CeNi: X-ray and Neutron Scattering Studies and First-Principles Calculations

DOE PAGES

Mirmelstein, A.; Podlesnyak, Andrey A.; dos Santos, Antonio M.; ...

2015-08-03

The pressure-induced structural phase transition in the intermediate-valence compound CeNi has been investigated by x-ray and neutron powder diffraction techniques. It is shown that the structure of the pressure-induced CeNi phase (phases) can be described in terms of the Pnma space group. Equations of state for CeNi on both sides of the phase transition are derived and an approximate P-T phase diagram is suggested for P<8 GPa and T<300 K. The observed Cmcm→Pnma structural transition is then analyzed using density functional theory calculations, which successfully reproduce the ground state volume, the phase transition pressure, and the volume collapse associated withmore » the phase transition.« less

Pressure-induced structural phase transition in transition metal carbides TMC (TM = Ru, Rh, Pd, Os, Ir, Pt): a DFT study

NASA Astrophysics Data System (ADS)

Manikandan, M.; Rajeswarapalanichamy, R.; Iyakutti, K.

2018-03-01

First-principles calculations based on density functional theory was performed to analyse the structural stability of transition metal carbides TMC (TM = Ru, Rh, Pd, Os, Ir, Pt). It is observed that zinc-blende phase is the most stable one for these carbides. Pressure-induced structural phase transition from zinc blende to NiAs phase is predicted at the pressures of 248.5 GPa, 127 GPa and 142 GPa for OsC, IrC and PtC, respectively. The electronic structure reveals that RuC exhibits a semiconducting behaviour with an energy gap of 0.7056 eV. The high bulk modulus values of these carbides indicate that these metal carbides are super hard materials. The high B/G value predicts that the carbides are ductile in their most stable phase.

Electronic structure of negative charge transfer CaFeO3 across the metal-insulator transition

NASA Astrophysics Data System (ADS)

Rogge, Paul C.; Chandrasena, Ravini U.; Cammarata, Antonio; Green, Robert J.; Shafer, Padraic; Lefler, Benjamin M.; Huon, Amanda; Arab, Arian; Arenholz, Elke; Lee, Ho Nyung; Lee, Tien-Lin; Nemšák, Slavomír; Rondinelli, James M.; Gray, Alexander X.; May, Steven J.

2018-01-01

We investigated the metal-insulator transition for epitaxial thin films of the perovskite CaFeO3, a material with a significant oxygen ligand hole contribution to its electronic structure. We find that biaxial tensile and compressive strain suppress the metal-insulator transition temperature. By combining hard x-ray photoelectron spectroscopy, soft x-ray absorption spectroscopy, and density functional calculations, we resolve the element-specific changes to the electronic structure across the metal-insulator transition. We demonstrate that the Fe sites undergo no observable spectroscopic change between the metallic and insulating states, whereas the O electronic configuration undergoes significant changes. This strongly supports the bond-disproportionation model of the metal-insulator transition for CaFeO3 and highlights the importance of ligand holes in its electronic structure. By sensitively measuring the ligand hole density, however, we find that it increases by ˜5 -10 % in the insulating state, which we ascribe to a further localization of electron charge on the Fe sites. These results provide detailed insight into the metal-insulator transition of negative charge transfer compounds and should prove instructive for understanding metal-insulator transitions in other late transition metal compounds such as the nickelates.

Music: Creativity and Structure Transitions

NASA Astrophysics Data System (ADS)

Pietrocini, Emanuela

Music, compared to other complex forms of representation, is fundamentally characterized by constant evolution and a dynamic succession of structure reference models. This is without taking into account historical perspective, the analysis of forms and styles, or questions of a semantic nature; the observation rather refers to the phenomenology of the music system. The more abstract a compositional model, the greater the number and frequency of variables that are not assimilated to the reference structure; this "interference" which happens more often than not in an apparently casual manner, modifies the creative process to varying but always substantial degrees: locally, it produces a disturbance in perceptive, formal and structural parameters, resulting more often than not in a synaesthetic experience; globally, on the other hand, it defines the terms of a transition to a new state, in which the relations between elements and components modify the behavior of the entire system from which they originated. It is possible to find examples of this phenomenon in the whole range of musical production, in particular in improvisations, in the use of the Basso Continuo, and in some contrapuntal works of the baroque period, music whose temporal dimension can depart from the limits of mensurability and symmetry to define an open compositional environment in continuous evolution.

Supramolecularly engineered perylene bisimide assemblies exhibiting thermal transition from columnar to multilamellar structures.

PubMed

Yagai, Shiki; Usui, Mari; Seki, Tomohiro; Murayama, Haruno; Kikkawa, Yoshihiro; Uemura, Shinobu; Karatsu, Takashi; Kitamura, Akihide; Asano, Atsushi; Seki, Shu

2012-05-09

Perylene 3,4:9,10-tetracarboxylic acid bisimide (PBI) was functionalized with ditopic cyanuric acid to organize it into complex columnar architectures through the formation of hydrogen-bonded supermacrocycles (rosette) by complexing with ditopic melamines possessing solubilizing alkoxyphenyl substituents. The aggregation study in solution using UV-vis and NMR spectroscopies showed the formation of extended aggregates through hydrogen-bonding and π-π stacking interactions. The cylindrical fibrillar nanostructures were visualized by microscopic techniques (AFM, TEM), and the formation of lyotropic mesophase was confirmed by polarized optical microscopy and SEM. X-ray diffraction study revealed that a well-defined hexagonal columnar (Col(h)) structure was formed by solution-casting of fibrillar assemblies. All of these results are consistent with the formation of hydrogen-bonded PBI rosettes that spontaneously organize into the Col(h) structure. Upon heating the Col(h) structure in the bulk state, a structural transition to a highly ordered lamellar (Lam) structure was observed by variable-temperature X-ray diffraction, differential scanning calorimetry, and AFM studies. IR study showed that the rearrangement of the hydrogen-bonding motifs occurs during the structural transition. These results suggest that such a striking structural transition is aided by the reorganization in the lowest level of self-organization, i.e., the rearrangement of hydrogen-bonded motifs from rosette to linear tape. A remarkable increase in the transient photoconductivity was observed by the flash-photolysis time-resolved microwave conductivity (FP-TRMC) measurements upon converting the Col(h) structure to the Lam structure. Transient absorption spectroscopy revealed that electron transfer from electron-donating alkoxyphenyl groups of melamine components to electron-deficient PBI moieties takes place, resulting in a higher probability of charge carrier generation in the Lam structure

Heterogeneous distribution of water in the mantle transition zone beneath United States inferred from seismic observations

NASA Astrophysics Data System (ADS)

Wang, Y.; Pavlis, G. L.; Li, M.

2017-12-01

The amount of water in the Earth's deep mantle is critical for the evolution of the solid Earth and the atmosphere. Mineral physics studies have revealed that Wadsleyite and Ringwoodite in the mantle transition zone could store several times the volume of water in the ocean. However, the water content and its distribution in the transition zone remain enigmatic due to lack of direct observations. Here we use seismic data from the full deployment of the Earthscope Transportable Array to produce 3D image of P to S scattering of the mantle transition zone beneath the United States. We compute the image volume from 141,080 pairs of high quality receiver functions defined by the Earthscope Automated Receiver Survey, reprocessed by the generalized iterative deconvolution method and imaged by the plane wave migration method. We find that the transition zone is filled with previously unrecognized small-scale heterogeneities that produce pervasive, negative polarity P to S conversions. Seismic synthetic modeling using a point source simulation method suggests two possible structures for these objects: 1) a set of randomly distributed blobs of slight difference in size, and 2) near vertical diapir structures from small scale convections. Combining with geodynamic simulations, we interpret the observation as compositional heterogeneity from small-scale, low-velocity bodies that are water enriched. Our results indicate there is a heterogeneous distribution of water through the entire mantle transition zone beneath the contiguous United States.

Investigating the structural transitions of proteins during dissolution by mass spectrometry.

PubMed

Gong, Xiaoyun; Xiong, Xingchuang; Qi, Lin; Fang, Xiang

2017-03-01

An appropriate solvent environment is essential for the implementation of biological functions of proteins. Interactions between protein residues and solvent molecules are of great importance for proteins to maintain their active structure and catalyze biochemical reactions. In this study, we investigated such interactions and studied the structural transitions of proteins during their dissolution process. Our previously developed technique, namely solvent assisted electric field induced desorption/ionization, was used for the dissolution and immediate ionization of proteins. Different solvents and proteins were involved in the investigation. According to the results, cytochrome c underwent significant unfolding during dissolution in the most commonly used NH 4 Ac buffer. The unfolding got more serious when the concentration of NH 4 Ac was further increased. Extending the dissolution time resulted in the re-folding of cytochrome c. In comparison, no unfolding was observed if cytochrome c was pre-dissolved in NH 4 Ac buffer and detected by nano-ESI. Furthermore, no unfolding was observed during the dissolution process of cytochrome c in water. Interactions between the residues of cytochrome c and the solute of NH 4 Ac might be the reason for the unfolding phenomenon. Similar unfolding phenomenon was observed on holo-myoglobin. However, the observed dissolution feature of insulin was different. No unfolding was observed on insulin during dissolution in NH 4 Ac buffers. Insulin underwent observable unfolding when water was used for dissolution. This might be due to the structural difference between different proteins. The obtained results in the present study furthered our insights into the interactions between proteins and the solvents during the phase transition of dissolution. Copyright © 2016 Elsevier B.V. All rights reserved.

Bioinspired fabrication of hierarchically structured, pH-tunable photonic crystals with unique transition.

PubMed

Yang, Qingqing; Zhu, Shenmin; Peng, Wenhong; Yin, Chao; Wang, Wanlin; Gu, Jiajun; Zhang, Wang; Ma, Jun; Deng, Tao; Feng, Chuanliang; Zhang, Di

2013-06-25

We herein report a new class of photonic crystals with hierarchical structures, which are of color tunability over pH. The materials were fabricated through the deposition of polymethylacrylic acid (PMAA) onto a Morpho butterfly wing template by using a surface bonding and polymerization route. The amine groups of chitosan in Morpho butterfly wings provide reaction sites for the MAA monomer, resulting in hydrogen bonding between the template and MAA. Subsequent polymerization results in PMAA layers coating homogenously on the hierarchical photonic structures of the biotemplate. The pH-induced color change was detected by reflectance spectra as well as optical observation. A distinct U transition with pH was observed, demonstrating PMAA content-dependent properties. The appearance of the unique U transition results from electrostatic interaction between the -NH3(+) of chitosan and the -COO(-) groups of PMAA formed, leading to a special blue-shifted point at the pH value of the U transition, and the ionization of the two functional groups in the alkali and acid environment separately, resulting in a red shift. This work sets up a strategy for the design and fabrication of tunable photonic crystals with hierarchical structures, which provides a route for combining functional polymers with biotemplates for wide potential use in many fields.

Magnetization reversal and confinement effects across the metamagnetic phase transition in mesoscale FeRh structures

NASA Astrophysics Data System (ADS)

Ander Arregi, Jon; Horký, Michal; Fabianová, Kateřina; Tolley, Robert; Fullerton, Eric E.; Uhlíř, Vojtěch

2018-03-01

The effects of mesoscale confinement on the metamagnetic behavior of lithographically patterned FeRh structures are investigated via Kerr microscopy. Combining the temperature- and field-dependent magnetization reversal of individual sub-micron FeRh structures provides specific phase-transition characteristics of single mesoscale objects. Relaxation of the epitaxial strain caused by patterning lowers the metamagnetic phase transition temperature by more than 15 K upon confining FeRh films below 500 nm in one lateral dimension. We also observe that the phase transition becomes highly asymmetric when comparing the cooling and heating cycles for 300 nm-wide FeRh structures. The investigation of FeRh under lateral confinement provides an interesting platform to explore emergent metamagnetic phenomena arising from the interplay of the structural, magnetic and electronic degrees of freedom at the mesoscopic length scale.

Structural phase transition, electronic structure and optical properties of half Heusler alloys LiBeZ (Z = As, Sb)

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

Amudhavalli, A.; Rajeswarapalanichamy, R., E-mail: rajeswarapalanichamy@gmail.com

2016-05-23

Ab initio calculations are performed to investigate the structural stability, electronic structure, mechanical properties and optical properties of half Heusler alloys (LiBeAs and LiBeSb) for three different phases of zinc blende crystal structure. Among the considered phases, α- phase is found to be the most stable phase for these alloys at normal pressure. A pressure induced structural phase transition from α-phase to β- phase is observed for LiBeAs. The electronic structure reveals that these alloys are semiconductors. The optical properties confirm that these alloys are semiconductor in nature.

Structure family and polymorphous phase transition in the compounds with soft sublattice: Cu{sub 2}Se as an example

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

Qiu, Wujie; State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050; Lu, Ping

Quite a few interesting but controversial phenomena, such as simple chemical composition but complex structures, well-defined high-temperature cubic structure but intriguing phase transition, coexist in Cu{sub 2}Se, originating from the relatively rigid Se framework and “soft” Cu sublattice. However, the electrical transport properties are almost uninfluenced by such complex substructures, which make Cu{sub 2}Se a promising high-performance thermoelectric compound with extremely low thermal conductivity and good power factor. Our work reveals that the crystal structure of Cu{sub 2}Se at the temperature below the phase-transition point (∼400 K) should have a group of candidate structures that all contain a Se-dominated face-centered-cubic-likemore » layered framework but nearly random site occupancy of atoms from the “soft” Cu sublattice. The energy differences among those structures are very low, implying the coexistence of various structures and thus an intrinsic structure complexity with a Se-based framework. Detailed analyses indicate that observed structures should be a random stacking of those representative structure units. The transition energy barriers between each two of those structures are estimated to be zero, leading to a polymorphous phase transition of Cu{sub 2}Se at increasing temperature. Those are all consistent with experimental observations.« less

Planar-to-Tubular Structural Transition in Boron Clusters: B20 as the Embryo of Single-Walled Boron Nanotubes

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

Boggavarapu, Kiran; Bulusu, Satya; Zhai, Hua JIN.

Experimental and computational simulations revealed that boron clusters, which favor planar (2D) structures up to 18 atoms, prefer three-dimensional (3D) structures beginning at 20 atoms. Using global optimization methods, we found that the B20 neutral cluster has a double-ring tubular structure with a diameter of 5.2 ?. In the B20- anion, the tubular structure is shown to be isoenergetic to 2D structures, which were observed and confirmed by photoelectron spectroscopy. The 2D to 3D structural transition observed at B20, reminiscent to the ring-to-fullerene transition at C20 in carbon clusters, suggests it may be considered as the embryo of the thinnestmore » single-walled boron nanotubes.« less

Ionic and Optical Properties of Methylammonium Lead Iodide Perovskite across the Tetragonal-Cubic Structural Phase Transition

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

Hoque, Md Nadim Ferdous; Islam, Nazifah; Li, Zhen

Practical hybrid perovskite solar cells (PSCs) must endure temperatures above the tetragonal-cubic structural phase transition of methylammonium lead iodide (MAPbI3). However, the ionic and optical properties of MAPbI3 in such a temperature range, and particularly, dramatic changes in these properties resulting from a structural phase transition, are not well studied. Herein, we report a striking contrast at approximately 45 degrees C in the ionic/electrical properties of MAPbl3 owing to a change of the ion activation energy from 0.7 to 0.5 eV, whereas the optical properties exhibit no particular transition except for the steady increase of the bandgap with temperature. Thesemore » observations can be explained by the 'continuous' nature of perovskite phase transition. We speculate that the critical temperature at which the ionic/electrical properties change, although related to crystal symmetry variation, is not necessarily the same temperature as when tetragonal-cubic structural phase transition occurs.« less

Direct observation of molecular cooperativity near the glass transition.

PubMed

Russell, E V; Israeloff, N E

2000-12-07

The increasingly sluggish response of a supercooled liquid as it nears its glass transition (for example, refrigerated honey) is prototypical of glassy dynamics found in proteins, neural networks and superconductors. The notion that molecules rearrange cooperatively has long been postulated to explain diverging relaxation times and broadened (non-exponential) response functions near the glass transition. Recently, cooperativity was observed and analysed in colloid glasses and in simulations of binary liquids well above the glass transition. But nanometre-scale studies of cooperativity at the molecular glass transition are lacking. Important issues to be resolved include the precise form of the cooperativity and its length scale, and whether the broadened response is intrinsic to individual cooperative regions, or arises only from heterogeneity in an ensemble of such regions. Here we describe direct observations of molecular cooperativity near the glass transition in polyvinylacetate (PVAc), using nanometre-scale probing of dielectric fluctuations. Molecular clusters switched spontaneously among two to four distinct configurations, producing random telegraph noise. Our analysis of these noise signals and their power spectra reveals that individual clusters exhibit transient dynamical heterogeneity and non-exponential kinetics.

Recommended Rest Frequencies for Observed Interstellar Molecular Microwave Transitions - 2002 Revision

National Institute of Standards and Technology Data Gateway

SRD 116 NIST Recommended Rest Frequencies for Observed Interstellar Molecular Microwave Transitions - 2002 Revision (Web, free access)   Critically evaluated transition frequencies for the molecular transitions detected in interstellar and circumstellar clouds are presented.

Structural transition of (InSb)n clusters at n = 6-10

NASA Astrophysics Data System (ADS)

Lu, Qi Liang; Luo, Qi Quan; Huang, Shou Guo; Li, Yi De

2016-10-01

An optimization strategy combining global semi-empirical quantum mechanical search with all-electron density functional theory was adopted to determine the lowest energy structure of (InSb)n clusters with n = 6-10. A new structural growth pattern of the clusters was observed. The lowest energy structures of (InSb)6 and (InSb)8 were different from that of previously reported results. Competition existed between core-shell and cage-like structures of (InSb)8. The structural transition of (InSb)n clusters occurred at size n = 8-9. For (InSb)9 and (InSb)10 clusters, core-shell structure were more energetically favorable than the cage. The corresponding electronic properties were investigated.

Structural transition and amorphization in compressed α - Sb 2 O 3

DOE PAGES

Zhao, Zhao; Zeng, Qiaoshi; Zhang, Haijun; ...

2015-05-27

Sb₂O₃-based materials are of broad interest in materials science and industry. High-pressure study using diamond anvil cells shows promise in obtaining new crystal and electronic structures different from their pristine states. Here, we conducted in situ angle dispersive synchrotron x-ray-diffraction and Raman spectroscopy experiments on α-Sb₂O₃ up to 50 GPa with neon as the pressure transmitting medium. A first-order structural transition was observed in between 15 and 20 GPa, where the cubic phase I gradually transformed into a layered tetragonal phase II through structural distortion and symmetry breaking. To explain the dramatic changes in sample color and transparency, we performedmore » first-principles calculations to track the evolution of its density of states and electronic structure under pressure. At higher pressure, a sluggish amorphization was observed. Our results highlight the structural connections among the sesquioxides, where the lone electron pair plays an important role in determining the local structures.« less

Composition-related structural transition of random peptides: insight into the boundary between intrinsically disordered proteins and folded proteins.

PubMed

Kang, Wen-Bin; He, Chuan; Liu, Zhen-Xing; Wang, Jun; Wang, Wei

2018-05-16

Previous studies based on bioinformatics showed that there is a sharp distinction of structural features and residue composition between the intrinsically disordered proteins and the folded proteins. What induces such a composition-related structural transition? How do various kinds of interactions work in such processes? In this work, we investigate these problems based on a survey on peptides randomly composed of charged residues (including glutamic acids and lysines) and the residues with different hydrophobicity, such as alanines, glycines, or phenylalanines. Based on simulations using all-atom model and replica-exchange Monte Carlo method, a coil-globule transition is observed for each peptide. The corresponding transition temperature is found to be dependent on the contents of the hydrophobic and charged residues. For several cases, when the mean hydrophobicity is larger than a certain threshold, the transition temperature is higher than the room temperature, and vise versa. These thresholds of hydrophobicity and net charge are quantitatively consistent with the border line observed from the study of bioinformatics. These results outline the basic physical reasons for the compositional distinction between the intrinsically disordered proteins and the folded proteins. Furthermore, the contributions of various interactions to the structural variation of peptides are analyzed based on the contact statistics and the charge-pattern dependence of the gyration radii of the peptides. Our observations imply that the hydrophobicity contributes essentially to such composition-related transitions. Thus, we achieve a better understanding on composition-structure relation of the natural proteins and the underlying physics.

Real-time observation of fluctuations in a driven-dissipative quantum many-body system undergoing a phase transition

NASA Astrophysics Data System (ADS)

Donner, Tobias

2015-03-01

A Bose-Einstein condensate whose motional degrees of freedom are coupled to a high-finesse optical cavity via a transverse pump beam constitutes a dissipative quantum many-body system with long range interactions. These interactions can induce a structural phase transition from a flat to a density-modulated state. The transverse pump field simultaneously represents a probe of the atomic density via cavity- enhanced Bragg scattering. By spectrally analyzing the light field leaking out of the cavity, we measure non-destructively the dynamic structure factor of the fluctuating atomic density while the system undergoes the phase transition. An observed asymmetry in the dynamic structure factor is attributed to the coupling to dissipative baths. Critical exponents for both sides of the phase transition can be extracted from the data. We further discuss our progress in adding strong short-range interactions to this system, in order to explore Bose-Hubbard physics with cavity-mediated long-range interactions and self-organization in lower dimensions.

The SEEDS of Planet Formation: Observations of Transitional Disks

NASA Technical Reports Server (NTRS)

Grady, Carol A.

2011-01-01

As part of its 5-year study, the Strategic Exploration of Exoplanets and Disk Systems (SEEDS) has already observed a number of YSOs with circumstellar disks, including 13 0.5-8 Myr old A-M stars with indications that they host wide gaps or central cavities in their circumstellar disks in millimeter or far-IR observations, or from deficits in warm dust thermal emission. For 8 of the disks, the 0.15" inner working angle of HiCIAO+A0188 samples material in the millimeter or mid-IR identified cavity. In one case we report detection of a previously unrecognized wide gap. For the remaining 4 stars, the SEEDS data sample the outer disk: in 3 cases, we present the first NIR imagery of the disks. The data for the youngest sample members 1-2 Myr) closely resemble coeval primordial disks. After approximately 3 Myr, the transitional disks show a wealth of structure including spiral features, rings, divots, and in some cases, largely cleared gaps in the disks which are not seen in coeval primordial disks. Some of these structural features are predicted consequences of Jovian-mass planets having formed in the disk, while others are novel features. We discuss the implications for massive planet formation timescales and mechanisms.

The SEEDS of Planet Formation: Observations of Transitional Disks

NASA Technical Reports Server (NTRS)

Grady, Carol

2011-01-01

As part of its 5-year study, the Strategic Exploration of Exoplanets and Disk Systems (SEEDS) has already observed a number of YSOs with circumstellar disks, including 13 0.5- 8 Myr old A-M stars with indications that they host wide gaps or central cavities in their circumstellar disks in millimeter or far-IR observations, or from deficits in warm dust thermal emission. For 8 of the disks, the 0.15" inner working angle of HiCIAO+A0188 samples material in the millimeter or mid-IR identified cavity. In one case we reprt detection of a previously unrecognized wide gap. For the remaining 4 stars, the SEEDS data sample the outer disk: in 3 cases, we present the first NIR imagery of the disks. The data for the youngest sample members (less than 1-2 Myr) closely resemble coeval primordial disks. After approximately 3 Myr, the transitional disks show a wealth of structure including spiral features, rings, divots, and in some cases, largely cleared gaps in the disks which are not seen in coeval primordial disks. Some of these structural features are predicted consequences of lovianmass planets having formed in the disk, while others are novel features. We discuss the implications for massive planet formation timescales and mechanisms.

Transition from single to multiple axial potential structure in expanding helicon plasma

NASA Astrophysics Data System (ADS)

Ghosh, Soumen; Chattopadhyay, P. K.; Ghosh, J.; Pal, R.; Bora, D.

2017-02-01

Transition from single to multiple axial potential structure (MAPS) formation is reported in expanding helicon plasma. This transition is created by forming a cusp magnetic field at the downstream after the expansion throat. Two distinct potential drops are separated by a uniform axial potential zone. Non-uniform axial density distribution exists in expanding helicon systems. A cusp-like field nourishes both the axial density gradients sufficient enough for the formation of these two distinct potential drops. It is also shown that both single and multiple axial potential structures are observed only when both geometric and magnetic expansions closely coincide with each other. Coexistence of these two expansions at the same location enhances plasma expansion which facilitates deviation from Boltzmann distribution and violates quasi-neutrality locally.

3.3 CM JVLA Observations of Transitional Disks: Searching for Centimeter Pebbles

NASA Astrophysics Data System (ADS)

Zapata, Luis A.; Rodríguez, Luis F.; Palau, Aina

2017-01-01

We present sensitive (rms-noises ˜4-25 μJy) and high angular resolution (˜1″-2″) 8.9 GHz (3.3 cm) Karl G. Jansky Very Large Array radio continuum observations of 10 presumed transitional disks associated with young low-mass stars. We report the detection of radio continuum emission in 5 out of the 10 objects (RXJ1615, UX Tau A, LkCa15, RXJ1633, and SR 24s). In the case of LkCa15, the centimeter emission is extended, and has a similar morphology to that of the transitional disk observed at millimeter wavelengths with an inner depression. For these five detections, we construct the spectral energy distributions from the centimeter to submillimeter wavelengths, and find that they can be well fitted with a single (RXJ1633 and UX Tau A) or a two-component power law (LkCa15, RXJ1615, and SR 24s). For the cases where a single power law fits the data well, the centimeter emission is likely produced by optically thin dust with large grains (I.e., centimeter-size pebbles) present in the transitional disks. For the cases where a double power law fits the data, the centimeter emission might be produced by the combination of photoevaporation and a free-free jet. We conclude that RXJ1633 and UX Tau A are excellent examples of transitional disks where the structure of the emission from centimeter/millimeter pebbles can be studied. In the other cases, some other physical emitting mechanisms are also important in the centimeter regime.

No Timing Variations Observed in Third Transit of Snow-line Exoplanet Kepler-421b

NASA Astrophysics Data System (ADS)

Dalba, Paul A.; Muirhead, Philip S.

2016-07-01

We observed Kepler-421 during the anticipated third transit of the snow-line exoplanet Kepler-421b in order to constrain the existence and extent of transit timing variations (TTVs). Previously, the Kepler spacecraft only observed two transits of Kepler-421b, leaving the planet’s transit ephemeris unconstrained. Our visible light, time-series observations from the 4.3 m Discovery Channel Telescope were designed to capture pre-transit baseline and the partial transit of Kepler-421b, barring significant TTVs. We use the light curves to assess the probabilities of various transit models using both the posterior odds ratio and the Bayesian Information Criterion, and find that a transit model with no TTVs is favored to 3.6σ confidence. These observations suggest that Kepler-421b is either alone in its system or is only experiencing minor dynamic interactions with an unseen companion. With the Kepler-421b ephemeris constrained, we calculate future transit times and discuss the opportunity to characterize the atmosphere of this cold, long-period exoplanet via transmission spectroscopy. Our investigation emphasizes the difficulties associated with observing long-period exoplanet transits and the consequences that arise from failing to refine transit ephemerides.

Emulating JWST Exoplanet Transit Observations in a Testbed laboratory experiment

NASA Astrophysics Data System (ADS)

Touli, D.; Beichman, C. A.; Vasisht, G.; Smith, R.; Krist, J. E.

2014-12-01

The transit technique is used for the detection and characterization of exoplanets. The combination of transit and radial velocity (RV) measurements gives information about a planet's radius and mass, respectively, leading to an estimate of the planet's density (Borucki et al. 2011) and therefore to its composition and evolutionary history. Transit spectroscopy can provide information on atmospheric composition and structure (Fortney et al. 2013). Spectroscopic observations of individual planets have revealed atomic and molecular species such as H2O, CO2 and CH4 in atmospheres of planets orbiting bright stars, e.g. Deming et al. (2013). The transit observations require extremely precise photometry. For instance, Jupiter transit results to a 1% brightness decrease of a solar type star while the Earth causes only a 0.0084% decrease (84 ppm). Spectroscopic measurements require still greater precision <30ppm. The Precision Projector Laboratory (PPL) is a collaboration between the Jet Propulsion Laboratory (JPL) and California Institute of Technology (Caltech) to characterize and validate detectors through emulation of science images. At PPL we have developed a testbed to project simulated spectra and other images onto a HgCdTe array in order to assess precision photometry for transits, weak lensing etc. for Explorer concepts like JWST, WFIRST, EUCLID. In our controlled laboratory experiment, the goal is to demonstrate ability to extract weak transit spectra as expected for NIRCam, NIRIS and NIRSpec. Two lamps of variable intensity, along with spectral line and photometric simulation masks emulate the signals from a star-only, from a planet-only and finally, from a combination of a planet + star. Three masks have been used to simulate spectra in monochromatic light. These masks, which are fabricated at JPL, have a length of 1000 pixels and widths of 2 pixels, 10 pixels and 1 pixel to correspond respectively to the noted above JWST instruments. From many-hour long

Pressure induced structural phase transition in IB transition metal nitrides compounds

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

Soni, Shubhangi; Kaurav, Netram, E-mail: netramkaurav@yahoo.co.uk; Jain, A.

2015-06-24

Transition metal mononitrides are known as refractory compounds, and they have, relatively, high hardness, brittleness, melting point, and superconducting transition temperature, and they also have interesting optical, electronic, catalytic, and magnetic properties. Evolution of structural properties would be an important step towards realizing the potential technological scenario of this material of class. In the present study, an effective interionic interaction potential (EIOP) is developed to investigate the pressure induced phase transitions in IB transition metal nitrides TMN [TM = Cu, Ag, and Au] compounds. The long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbormore » ions within the Hafemeister and Flygare approach with modified ionic charge are properly incorporated in the EIOP. The vdW coefficients are computed following the Slater-Kirkwood variational method, as both the ions are polarizable. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the reported data.« less

Suppression of Structural Phase Transition in VO2 by Epitaxial Strain in Vicinity of Metal-insulator Transition

PubMed Central

Yang, Mengmeng; Yang, Yuanjun; Bin Hong; Wang, Liangxin; Hu, Kai; Dong, Yongqi; Xu, Han; Huang, Haoliang; Zhao, Jiangtao; Chen, Haiping; Song, Li; Ju, Huanxin; Zhu, Junfa; Bao, Jun; Li, Xiaoguang; Gu, Yueliang; Yang, Tieying; Gao, Xingyu; Luo, Zhenlin; Gao, Chen

2016-01-01

Mechanism of metal-insulator transition (MIT) in strained VO2 thin films is very complicated and incompletely understood despite three scenarios with potential explanations including electronic correlation (Mott mechanism), structural transformation (Peierls theory) and collaborative Mott-Peierls transition. Herein, we have decoupled coactions of structural and electronic phase transitions across the MIT by implementing epitaxial strain on 13-nm-thick (001)-VO2 films in comparison to thicker films. The structural evolution during MIT characterized by temperature-dependent synchrotron radiation high-resolution X-ray diffraction reciprocal space mapping and Raman spectroscopy suggested that the structural phase transition in the temperature range of vicinity of the MIT is suppressed by epitaxial strain. Furthermore, temperature-dependent Ultraviolet Photoelectron Spectroscopy (UPS) revealed the changes in electron occupancy near the Fermi energy EF of V 3d orbital, implying that the electronic transition triggers the MIT in the strained films. Thus the MIT in the bi-axially strained VO2 thin films should be only driven by electronic transition without assistance of structural phase transition. Density functional theoretical calculations further confirmed that the tetragonal phase across the MIT can be both in insulating and metallic states in the strained (001)-VO2/TiO2 thin films. This work offers a better understanding of the mechanism of MIT in the strained VO2 films. PMID:26975328

Unusual structural phase transition in [N(C2H5)4][N(CH3)4][ZnBr4

NASA Astrophysics Data System (ADS)

Krawczyk, Monika K.; Ingram, Adam; Cach, Ryszard; Czapla, Zbigniew; Czupiński, Olaf; Dacko, Sławomir; Staniorowski, Piotr

2018-04-01

The new hybrid organic-inorganic crystal [N(C2H5)4][N(CH3)4][ZnBr4] was grown and its physical properties and structural phase transition are presented. On the basis of thermal analysis (DSC (differential scanning calorimetry), DTA (differential thermal analysis), DTG), X-ray structural, dilatometric and dielectric studies as well as optical observation, the reversible first-order phase transition at 490/488 K on heating and cooling run, respectively, has been found. An appearance of domain structure of ferroelastic type gives evidence for an untypical lowering of crystal symmetry during the phase transition. At room temperature, the satisfying crystal structure solution was found in the tetragonal system, in the P?21m space group.

Rate Kinetics and Molecular Dynamics of the Structural Transitions in Amyloidogenic Proteins

NASA Astrophysics Data System (ADS)

Steckmann, Timothy M.

Amyloid fibril aggregation is associated with several horrific diseases such as Alzheimer's, Creutzfeld-Jacob, diabetes, Parkinson's and others. The process of amyloid aggregation involves forming myriad different metastable intermediate aggregates. Amyloid fibrils are composed of proteins that originate in an innocuous alpha-helix or random-coil structure. The alpha-helices convert their structure to beta-strands that aggregate into beta-sheets, and then into protofibrils, and ultimately into fully formed amyloid fibrils. On the basis of experimental data, I have developed a mathematical model for the kinetics of the reaction pathways and determined rate parameters for peptide secondary structural conversion and aggregation during the entire fibrillogenesis process from random coil to fibrils, including the molecular species that accelerate the conversions. The specific steps of the model and the rate constants that are determined by fitting to experimental data provide insight on the molecular species involved in the fibril formation process. To better understand the molecular basis of the protein structural transitions and aggregation, I report on molecular dynamics (MD) computational studies on the formation of amyloid protofibrillar structures in the small model protein ccbeta, which undergoes many of the structural transitions of the larger, naturally occurring amyloid forming proteins. Two different structural transition processes involving hydrogen bonds are observed for aggregation into fibrils: the breaking of intrachain hydrogen bonds to allow beta-hairpin proteins to straighten, and the subsequent formation of interchain hydrogen bonds during aggregation into amyloid fibrils. For my MD simulations, I found that the temperature dependence of these two different structural transition processes results in the existence of a temperature window that the ccbeta protein experiences during the process of forming protofibrillar structures. Both the mathematical

Structural and magnetic phase transitions in EuTi 1-xNb xO 3

DOE PAGES

Li, Ling; Morris, James R.; Koehler, Michael R.; ...

2015-07-30

Here, we investigate the structural and magnetic phase transitions in EuTi 1-xNb xO 3 (0≤x≤0.3) with synchrotron powder x-ray diffraction, resonant ultrasound spectroscopy, and magnetization measurements. Upon Nb doping, the Pmmore » $$\\bar{3}$$m ↔ I4/mcm structural transition shifts to higher temperatures and the room temperature lattice parameter increases while the magnitude of the octahedral tilting decreases. In addition, Nb substitution for Ti destabilizes the antiferromagnetic ground state of the parent compound and long-range ferromagnetic order is observed in the samples with x≥0.1. Moreover, the structural transition in pure and doped compounds is marked by a dramatic step-like softening of the elastic moduli near T S, which resembles that of SrTiO 3 and can be adequately modeled using the Landau free energy model employing the same coupling between strain and octahedral tilting order parameter as previously used to model SrTiO 3.« less

NO TIMING VARIATIONS OBSERVED IN THIRD TRANSIT OF SNOW-LINE EXOPLANET KEPLER-421b

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

Dalba, Paul A.; Muirhead, Philip S., E-mail: pdalba@bu.edu

2016-07-20

We observed Kepler-421 during the anticipated third transit of the snow-line exoplanet Kepler-421b in order to constrain the existence and extent of transit timing variations (TTVs). Previously, the Kepler spacecraft only observed two transits of Kepler-421b, leaving the planet’s transit ephemeris unconstrained. Our visible light, time-series observations from the 4.3 m Discovery Channel Telescope were designed to capture pre-transit baseline and the partial transit of Kepler-421b, barring significant TTVs. We use the light curves to assess the probabilities of various transit models using both the posterior odds ratio and the Bayesian Information Criterion, and find that a transit model withmore » no TTVs is favored to 3.6 σ confidence. These observations suggest that Kepler-421b is either alone in its system or is only experiencing minor dynamic interactions with an unseen companion. With the Kepler-421b ephemeris constrained, we calculate future transit times and discuss the opportunity to characterize the atmosphere of this cold, long-period exoplanet via transmission spectroscopy. Our investigation emphasizes the difficulties associated with observing long-period exoplanet transits and the consequences that arise from failing to refine transit ephemerides.« less

Pressure induced structural transitions in CuSbS 2 and CuSbSe 2 thermoelectric compounds

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

Baker, Jason; Kumar, Ravhi S.; Sneed, Daniel

Here, we investigate the structural behavior of CuSbS 2 and CuSbSe 2 thermoelectric materials under high pressure conditions up to 80 GPa using angle dispersive X-ray diffraction in a diamond anvil cell (DAC). We also perform high pressure Raman spectroscopy measurements up to 16 GPa. We observed a pressure-induced structural transformation from the ambient orthorhombic structure with space group Pnma to a triclinic type structure with space group P1 beginning around 8 GPa in both samples and completing at 13 GPa and 10 GPa in CuSbS 2 and CuSbSe 2, respectively. High pressure Raman experiments complement the transitions observed bymore » high pressure X-ray diffraction (HPXRD). Finally, the transitions were found to be reversible on releasing the pressure to ambient in the DAC. The bulk modulus and compressibility of these materials are further discussed.« less

Pressure induced structural transitions in CuSbS 2 and CuSbSe 2 thermoelectric compounds

DOE PAGES

Baker, Jason; Kumar, Ravhi S.; Sneed, Daniel; ...

2015-04-27

Here, we investigate the structural behavior of CuSbS 2 and CuSbSe 2 thermoelectric materials under high pressure conditions up to 80 GPa using angle dispersive X-ray diffraction in a diamond anvil cell (DAC). We also perform high pressure Raman spectroscopy measurements up to 16 GPa. We observed a pressure-induced structural transformation from the ambient orthorhombic structure with space group Pnma to a triclinic type structure with space group P1 beginning around 8 GPa in both samples and completing at 13 GPa and 10 GPa in CuSbS 2 and CuSbSe 2, respectively. High pressure Raman experiments complement the transitions observed bymore » high pressure X-ray diffraction (HPXRD). Finally, the transitions were found to be reversible on releasing the pressure to ambient in the DAC. The bulk modulus and compressibility of these materials are further discussed.« less

Small-Scale Dynamical Structures Using OH Airglow From Astronomical Observations

NASA Astrophysics Data System (ADS)

Franzen, C.; Espy, P. J.; Hibbins, R. E.; Djupvik, A. A.

2017-12-01

Remote sensing of perturbations in the hydroxyl (OH) Meinel airglow has often been used to observe gravity, tidal and planetary waves travelling through the 80-90 km region. While large scale (>1 km) gravity waves and the winds caused by their breaking are widely documented, information on the highest frequency waves and instabilities occurring during the breaking process is often limited by the temporal and spatial resolution of the available observations. In an effort to better quantify the full range of wave scales present near the mesopause, we present a series of observations of the OH Meinel (9,7) transition that were executed with the Nordic Optical Telescope on La Palma (18°W, 29°N). These measurements have a 24 s repetition rate and horizontal spatial resolutions at 87 km as small as 10 cm, allowing us to quantify the transition in the mesospheric wave domains as the gravity waves break. Temporal scales from hours to minutes, as well as sub-100 m coherent structures in the OH airglow have been observed and will be presented.

Observations and Modeling of Transition Region and Coronal Heating Associated with Spicules

NASA Astrophysics Data System (ADS)

De Pontieu, B.; Martinez-Sykora, J.; De Moortel, I.; Chintzoglou, G.; McIntosh, S. W.

2017-12-01

Spicules have been proposed as significant contributorsto the coronal energy and mass balance. While previous observationshave provided a glimpse of short-lived transient brightenings in thecorona that are associated with spicules, these observations have beencontested and are the subject of a vigorous debate both on the modelingand the observational side so that it remains unclear whether plasmais heated to coronal temperatures in association with spicules. We use high-resolution observations of the chromosphere and transition region with the Interface Region Imaging Spectrograph (IRIS) and ofthe corona with the Atmospheric Imaging Assembly (AIA) onboard theSolar Dynamics Observatory (SDO) to show evidence of the formation of coronal structures as a result of spicular mass ejections andheating of plasma to transition region and coronaltemperatures. Our observations suggest that a significant fraction of the highly dynamic loop fan environment associated with plage regions may be the result of the formation of such new coronal strands, a process that previously had been interpreted as the propagation of transient propagating coronal disturbances (PCD)s. Our observationsare supported by 2.5D radiative MHD simulations that show heating tocoronal temperatures in association with spicules. Our results suggest that heating and strong flows play an important role in maintaining the substructure of loop fans, in addition to the waves that permeate this low coronal environment. Our models also matches observations ofTR counterparts of spicules and provides an elegant explanation forthe high apparent speeds of these "network jets".

Investigating Extra-solar Planetary System Qatar-1 through Transit Observations

NASA Astrophysics Data System (ADS)

Thakur, Parijat; Mannaday, Vineet Kumar; Jiang, Ing-Guey; Sahu, Devendra Kumar; Chand, Swadesh

2018-04-01

We report the results of the transit timing variation (TTV) analysis of the extra-solar planet Qatar-1b using thirty eight light curves. Our analysis combines thirty five previously available transit light curves with three new transits observed by us between June 2016 and September 2016 using the 2-m Himalayan Chandra Telescope (HCT) at the Indian Astronomical Observatory (Hanle, India). From these transit data, the physical and orbital parameters of the Qatar-1 system are determined. In addition to this, the ephemeris for the orbital period and mid-transit time are refined to investigate the possible TTV. We find that the null-TTV model provides the better fit to the (O-C) data. This indicates that there is no evidence for TTVs to confirm the presence of additional planets in the Qatar-1 system. The use of the 3.6-m Devasthal Optical Telescope (DOT) operated by the Aryabhatta Research Institute of Observational Sciences (ARIES, Nainital, India) could improve the photometric precision to examine the signature of TTVs in this system with a greater accuracy than in the present work.

Origin of thickness dependence of structural phase transition temperatures in BiFeO 3 thin films

DOE PAGES

Yang, Yongsoo; Beekman, Christianne; Siemons, Wolter; ...

2016-03-28

In this study, two structural phase transitions are investigated in highly strained BiFeO 3 thin films grown on LaAlO 3 substrates, as a function of film thickness and temperature via synchrotron x-ray diffraction. Both transition temperatures (upon heating: monoclinic MC to monoclinic MA, and MA to tetragonal) decrease as the film becomes thinner. The existence of an interface layer at the film-substrate interface, deduced from half-order peak intensities, contributes to this behavior only for the thinnest samples; at larger thicknesses (above a few nanometers) the temperature dependence can be understood in terms of electrostatic considerations akin to size effects inmore » ferroelectric phase transitions, but observed here for structural phase transitions within the ferroelectric phase and related to the rearrangement rather than the formation of domains. For ultra-thin films, the tetragonal structure is stable at all investigated temperatures (down to 30 K).« less

APOSTLE: 11 TRANSIT OBSERVATIONS OF TrES-3b

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

Kundurthy, P.; Becker, A. C.; Agol, E.

2013-02-10

The Apache Point Survey of Transit Lightcurves of Exoplanets (APOSTLE) observed 11 transits of TrES-3b over two years in order to constrain system parameters and look for transit timing and depth variations. We describe an updated analysis protocol for APOSTLE data, including the reduction pipeline, transit model, and Markov Chain Monte Carlo analyzer. Our estimates of the system parameters for TrES-3b are consistent with previous estimates to within the 2{sigma} confidence level. We improved the errors (by 10%-30%) on system parameters such as the orbital inclination (i {sub orb}), impact parameter (b), and stellar density ({rho}{sub *}) compared to previousmore » measurements. The near-grazing nature of the system, and incomplete sampling of some transits, limited our ability to place reliable uncertainties on individual transit depths and hence we do not report strong evidence for variability. Our analysis of the transit timing data shows no evidence for transit timing variations and our timing measurements are able to rule out super-Earth and gas giant companions in low-order mean motion resonance with TrES-3b.« less

Suppression of superconductivity and structural phase transitions under pressure in tetragonal FeS

DOE PAGES

Lai, Xiaofang; Liu, Ying; Lu, Xujie; ...

2016-08-08

Pressure is a powerful tool to study iron-based superconductors. Here, we report systematic high-pressure transport and structural characterizations of the newly discovered superconductor FeS. It is found that superconductor FeS (tetragonal) partly transforms to a hexagonal structure at 0.4 GPa, and then completely transforms to an orthorhombic phase at 7.4 GPa and finally to a monoclinic phase above 9.0 GPa. The superconducting transition temperature of tetragonal FeS was gradually depressed by pressure, different from the case in tetragonal FeSe. With pressure increasing, the S-Fe-S angles only slightly change but the anion height deviates farther from 1.38 Å. This change ofmore » anion height, together with the structural instability under pressure, should be closely related to the suppression of superconductivity. We also observed an anomalous metal-semiconductor transition at 6.0 GPa and an unusual increased resistance with further compression above 9.6 GPa. The former can be ascribed to the tetragonal-orthorhombic structural phase transition, and the latter to the electronic structure changes of the high-pressure monoclinic phase. Lastly, a phase diagram of tetragonal FeS as functions of pressure and temperature was mapped out for the first time, which will shed new light on understanding of the structure and physics of the superconducting FeS.« less

3.3 CM JVLA OBSERVATIONS OF TRANSITIONAL DISKS: SEARCHING FOR CENTIMETER PEBBLES

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

Zapata, Luis A.; Rodríguez, Luis F.; Palau, Aina, E-mail: lzapata@crya.unam.mx

We present sensitive (rms-noises ∼4–25 μ Jy) and high angular resolution (∼1″–2″) 8.9 GHz (3.3 cm) Karl G. Jansky Very Large Array radio continuum observations of 10 presumed transitional disks associated with young low-mass stars. We report the detection of radio continuum emission in 5 out of the 10 objects (RXJ1615, UX Tau A, LkCa15, RXJ1633, and SR 24s). In the case of LkCa15, the centimeter emission is extended, and has a similar morphology to that of the transitional disk observed at millimeter wavelengths with an inner depression. For these five detections, we construct the spectral energy distributions from themore » centimeter to submillimeter wavelengths, and find that they can be well fitted with a single (RXJ1633 and UX Tau A) or a two-component power law (LkCa15, RXJ1615, and SR 24s). For the cases where a single power law fits the data well, the centimeter emission is likely produced by optically thin dust with large grains (i.e., centimeter-size pebbles) present in the transitional disks. For the cases where a double power law fits the data, the centimeter emission might be produced by the combination of photoevaporation and a free–free jet. We conclude that RXJ1633 and UX Tau A are excellent examples of transitional disks where the structure of the emission from centimeter/millimeter pebbles can be studied. In the other cases, some other physical emitting mechanisms are also important in the centimeter regime.« less

The 2016 Transit of Mercury Observed from Major Solar Telescopes and Satellites

NASA Astrophysics Data System (ADS)

Pasachoff, Jay M.; Schneider, Glenn; Gary, Dale; Chen, Bin; Sterling, Alphonse C.; Reardon, Kevin P.; Dantowitz, Ronald; Kopp, Greg A.

2016-10-01

We report observations from the ground and space of the 9 May 2016 transit of Mercury. We build on our explanation of the black-drop effect in transits of Venus based on spacecraft observations of the 1999 transit of Mercury (Schneider, Pasachoff, and Golub, Icarus 168, 249, 2004). In 2016, we used the 1.6-m New Solar Telescope at the Big Bear Solar Observatory with active optics to observe Mercury's transit at high spatial resolution. We again saw a small black-drop effect as 3rd contact neared, confirming the data that led to our earlier explanation as a confluence of the point-spread function and the extreme solar limb darkening (Pasachoff, Schneider, and Golub, in IAU Colloq. 196, 2004). We again used IBIS on the Dunn Solar Telescope of the Sacramento Peak Observatory, as A. Potter continued his observations, previously made at the 2006 transit of Mercury, at both telescopes of the sodium exosphere of Mercury (Potter, Killen, Reardon, and Bida, Icarus 226, 172, 2013). We imaged the transit with IBIS as well as with two RED Epic IMAX-quality cameras alongside it, one with a narrow passband. We show animations of our high-resolution ground-based observations along with observations from XRT on JAXA's Hinode and from NASA's Solar Dynamics Observatory. Further, we report on the limit of the transit change in the Total Solar Irradiance, continuing our interest from the transit of Venus TSI (Schneider, Pasachoff, and Willson, ApJ 641, 565, 2006; Pasachoff, Schneider, and Willson, AAS 2005), using NASA's SORCE/TIM and the Air Force's TCTE/TIM. See http://transitofvenus.info and http://nicmosis.as.arizona.edu.Acknowledgments: We were glad for the collaboration at Big Bear of Claude Plymate and his colleagues of the staff of the Big Bear Solar Observatory. We also appreciate the collaboration on the transit studies of Robert Lucas (Sydney, Australia) and Evan Zucker (San Diego, California). JMP appreciates the sabbatical hospitality of the Division of Geosciences and

Noise Prediction Models for Elevated Rail Transit Structures

DOT National Transportation Integrated Search

1975-08-01

The report presents the theoretical development of a model for the prediction of noise radiated by elevated structures on rail transit lines. In particular it deals with noise and vibration control for urban rail transit track and elevated noise and ...

Imaging Protoplanets: Observing Transition Disks with Non-Redundant Masking

NASA Astrophysics Data System (ADS)

Sallum, Stephanie

2017-01-01

Transition disks - protoplanetary disks with inner, solar system sized clearings - may be shaped by young planets. Directly imaging protoplanets in these objects requires high contrast and resolution, making them promising targets for future extremely large telescopes. The interferometric technique of non-redundant masking (NRM) is well suited for these observations, enabling companion detection for contrasts of 1:100 - 1:1000 at or within the diffraction limit. My dissertation focuses on searching for and characterizing companions in transition disk clearings using NRM. I will briefly describe the technique and present spatially resolved observations of the T Cha and LkCa 15 transition disks. Both of these objects hosted posited substellar companions. However multi-epoch T Cha datasets cannot be explained by planets orbiting in the disk plane. Conversely, LkCa 15 data taken with the Large Binocular Telescope (LBT) in single-aperture mode reveal the presence of multiple forming planets. The dual aperture LBT will provide triple the angular resolution of these observations, dramatically increasing the phase space for exoplanet detection. I will also present new results from the dual-aperture LBT, with similar resolution to that expected for next generation facilities like GMT.

Global structure transitions in an experimental induction furnace

NASA Astrophysics Data System (ADS)

Tasaka, Yuji; Galindo, Vladimir; Vogt, Tobias; Eckert, Sven

2017-11-01

Flows induced by alternating magnetic field (AMF) in a cylindrical vessel filled with liquid metal, alloy of GaInSn, were examined experimentally using ultrasonic Doppler velocimetry (UDV). Measurement lines of UDV arranged vertically set at different radial and azimuthal positions extracted flow structures and their time variations as spatio-temporal velocity maps in the opaque liquid metal layer. At low frequency of AMF, corresponding to shielding parameter S =μm σωR2 = O(1) (μm and σ are magnetic permeability and electric conductivity of the test fluid, ω angular frequency of AMF, and R the radius of cylindrical vessel), two toroidal vortices exist in the fluid layer as the large scale flow structure and have interactions each other. With increasing of S the structure has transition from toroidal vortex pair to four large scale circulations (S >= 100) via transient state, where strong interactions of two vortices are observed (30 < S < 100). Faster vertical stream is observed near the cylinder wall because of ski effect caused by AMF, and the time-averaged velocity of the stream takes maximum around S = 20 , which is little smaller value of S for the onset of the transient state. JSPS KAKENHI No. 15KK0219.

Crystal structure across the β to α phase transition in thermoelectric Cu 2–xSe

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

Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.

Here, the crystal structure uniquely imparts the specific properties of a material, and thus provides the starting point for any quantitative understanding of thermoelectric properties. Cu 2–xSe is an intensely studied high performing, non-toxic and cheap thermoelectric material, and here for the first time, the average structure of β-Cu 2–xSe is reported based on analysis of multi-temperature single-crystal X-ray diffraction data. It consists of Se–Cu layers with additional copper between every alternate layer. The structural changes during the peculiar zT enhancing phase transition mainly consist of changes in the inter-layer distance coupled with subtle Cu migration. Just prior to themore » transition the structure exhibits strong negative thermal expansion due to the reordering of Cu atoms, when approached from low temperatures. The phase transition is fully reversible and group–subgroup symmetry relations are derived that relate the low-temperature β-phase to the high-temperature α-phase. Weak superstructure reflections are observed and a possible Cu ordering is proposed. The structural rearrangement may have a significant impact on the band structure and the Cu rearrangement may also be linked to an entropy increase. Both factors potentially contribute to the extraordinary zT enhancement across the phase transition.« less

Crystal structure across the β to α phase transition in thermoelectric Cu 2–xSe

DOE PAGES

Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; ...

2017-06-13

Here, the crystal structure uniquely imparts the specific properties of a material, and thus provides the starting point for any quantitative understanding of thermoelectric properties. Cu 2–xSe is an intensely studied high performing, non-toxic and cheap thermoelectric material, and here for the first time, the average structure of β-Cu 2–xSe is reported based on analysis of multi-temperature single-crystal X-ray diffraction data. It consists of Se–Cu layers with additional copper between every alternate layer. The structural changes during the peculiar zT enhancing phase transition mainly consist of changes in the inter-layer distance coupled with subtle Cu migration. Just prior to themore » transition the structure exhibits strong negative thermal expansion due to the reordering of Cu atoms, when approached from low temperatures. The phase transition is fully reversible and group–subgroup symmetry relations are derived that relate the low-temperature β-phase to the high-temperature α-phase. Weak superstructure reflections are observed and a possible Cu ordering is proposed. The structural rearrangement may have a significant impact on the band structure and the Cu rearrangement may also be linked to an entropy increase. Both factors potentially contribute to the extraordinary zT enhancement across the phase transition.« less

Constraining the Structure of the Transition Disk HD 135344B (SAO 206462) by Simultaneous Modeling of Multiwavelength Gas and Dust Observations

NASA Technical Reports Server (NTRS)

Carmona, A.; Pinte, C.; Thi, W. F.; Benisty, M.; Menard, F.; Grady, C.; Kamp, I.; Woitke, P.; Olofsson, J.; Roberge, A.;

Pressure induced structural phase transition in solid oxidizer KClO3: A first-principles study

NASA Astrophysics Data System (ADS)

Yedukondalu, N.; Ghule, Vikas D.; Vaitheeswaran, G.

2013-05-01

High pressure behavior of potassium chlorate (KClO3) has been investigated from 0 to 10 GPa by means of first principles density functional theory calculations. The calculated ground state parameters, transition pressure, and phonon frequencies using semiempirical dispersion correction scheme are in excellent agreement with experiment. It is found that KClO3 undergoes a pressure induced first order phase transition with an associated volume collapse of 6.4% from monoclinic (P21/m) → rhombohedral (R3m) structure at 2.26 GPa, which is in good accord with experimental observation. However, the transition pressure was found to underestimate (0.11 GPa) and overestimate (3.57 GPa) using local density approximation and generalized gradient approximation functionals, respectively. Mechanical stability of both the phases is explained from the calculated single crystal elastic constants. In addition, the zone center phonon frequencies have been calculated using density functional perturbation theory at ambient as well as at high pressure and the lattice modes are found to soften under pressure between 0.6 and 1.2 GPa. The present study reveals that the observed structural phase transition leads to changes in the decomposition mechanism of KClO3 which corroborates with the experimental results.

Pressure induced structural phase transition in solid oxidizer KClO3: a first-principles study.

PubMed

Yedukondalu, N; Ghule, Vikas D; Vaitheeswaran, G

2013-05-07

High pressure behavior of potassium chlorate (KClO3) has been investigated from 0 to 10 GPa by means of first principles density functional theory calculations. The calculated ground state parameters, transition pressure, and phonon frequencies using semiempirical dispersion correction scheme are in excellent agreement with experiment. It is found that KClO3 undergoes a pressure induced first order phase transition with an associated volume collapse of 6.4% from monoclinic (P2(1)/m) → rhombohedral (R3m) structure at 2.26 GPa, which is in good accord with experimental observation. However, the transition pressure was found to underestimate (0.11 GPa) and overestimate (3.57 GPa) using local density approximation and generalized gradient approximation functionals, respectively. Mechanical stability of both the phases is explained from the calculated single crystal elastic constants. In addition, the zone center phonon frequencies have been calculated using density functional perturbation theory at ambient as well as at high pressure and the lattice modes are found to soften under pressure between 0.6 and 1.2 GPa. The present study reveals that the observed structural phase transition leads to changes in the decomposition mechanism of KClO3 which corroborates with the experimental results.

Ground-based Observational Characterization of Transiting Hot-Jupiter Atmosphere

NASA Astrophysics Data System (ADS)

Chen, G.

2016-09-01

Transiting exoplanets are currently among the most favorable targets for atmospheric studies of exoplanets. Such special orbital geometry enables transits and secondary eclipses to be observable, which refer to the events when planets move in front of or behind host stars. Corresponding observations would result in transmission spectroscopy or emission spectroscopy, which are extremely powerful in the investigation of atmospheric compositions and temperature structures. Based on these two techniques, this thesis presents photometric observations on the secondary eclipses of three hot Jupiters using GROND (Gamma-Ray Burst Optical and Near-infrared Detector) mounted on the MPG 2.2 m telescope, and spectroscopic observations on the transits of another two hot Jupiters using DBSP (Double Spectrograph), TSpec (Triple Spectrograph), and COSMIC (Carnegie Observatories Spectroscopic Multislit and Imaging Camera) mounted on the Palomar 5.1 Hale telescope. The primary goal is to search for any detectable signals of atmospheric origin, and to study potential atmospheric diversity among hot Jupiters with various physical properties. The photometric observations on the secondary eclipses of WASP-5 b, WASP-46 b, and WASP-43 b are detailed in Chapter 3, 4, and 5, respectively. The dips of secondary eclipse have been significantly detected for all three hot Jupiters in the K band, along with some possible detection or 3σ upper limit in the J or H band. These near-infrared eclipse detection measures the thermal emission from the deep dayside atmosphere. It is the first time to detect any thermal emission in the near infrared for WASP-5 b and WASP-46 b. Our GROND measurements indicate a roughly isothermal temperature profile of around 2700 K in the deep layers of WASP-5 b's dayside atmosphere. Together with Spitzer observations, which probe higher layers with a temperature of around 1900 K, a temperature inversion is ruled out in the probed pressure range. While an oxygen

Kinetic mechanism for reversible structural transition in MoTe2 induced by excess charge carriers

NASA Astrophysics Data System (ADS)

Rubel, O.

2018-06-01

Kinetic of a reversible structural transition between insulating (2H) and metallic (1T ') phases in a monolayer MoTe2 due to an electrostatic doping is studied using first-principle calculations. The driving force for the structural transition is the energy gained by transferring excess electrons from the bottom of the conduction band to lower energy gapless states in the metallic phase as have been noticed in earlier studies. The corresponding structural transformation involves dissociation of Mo-Te bonds (one per formula unit), which results in a kinetic energy barrier of 0.83 eV. The transformation involves a consecutive movement of atoms similar to a domain wall motion. The presence of excess charge carriers modifies not only the total energy of the initial and final states, but also lowers an energy of the transition state. An experimentally observed hysteresis in the switching process can be attributed to changes in the kinetic energy barrier due to its dependence on the excess carrier density.

Wetting and Dewetting Transitions on Submerged Superhydrophobic Surfaces with Hierarchical Structures.

PubMed

Wu, Huaping; Yang, Zhe; Cao, Binbin; Zhang, Zheng; Zhu, Kai; Wu, Bingbing; Jiang, Shaofei; Chai, Guozhong

2017-01-10

The wetting transition on submersed superhydrophobic surfaces with hierarchical structures and the influence of trapped air on superhydrophobic stability are predicted based on the thermodynamics and mechanical analyses. The dewetting transition on the hierarchically structured surfaces is investigated, and two necessary thermodynamic conditions and a mechanical balance condition for dewetting transition are proposed. The corresponding thermodynamic phase diagram of reversible transition and the critical reversed pressure well explain the experimental results reported previously. Our theory provides a useful guideline for precise controlling of breaking down and recovering of superhydrophobicity by designing superhydrophobic surfaces with hierarchical structures under water.

Characterization of structural response to hypersonic boundary-layer transition

DOE PAGES

Riley, Zachary B.; Deshmukh, Rohit; Miller, Brent A.; ...

2016-05-24

The inherent relationship between boundary-layer stability, aerodynamic heating, and surface conditions makes the potential for interaction between the structural response and boundary-layer transition an important and challenging area of study in high-speed flows. This paper phenomenologically explores this interaction using a fundamental two-dimensional aerothermoelastic model under the assumption of an aluminum panel with simple supports. Specifically, an existing model is extended to examine the impact of transition onset location, transition length, and transitional overshoot in heat flux and fluctuating pressure on the structural response of surface panels. Transitional flow conditions are found to yield significantly increased thermal gradients, and theymore » can result in higher maximum panel temperatures compared to turbulent flow. Results indicate that overshoot in heat flux and fluctuating pressure reduces the flutter onset time and increases the strain energy accumulated in the panel. Furthermore, overshoot occurring near the midchord can yield average temperatures and peak displacements exceeding those experienced by the panel subject to turbulent flow. Lastly, these results suggest that fully turbulent flow does not always conservatively predict the thermo-structural response of surface panels.« less

Mantle transition zone thinning beneath eastern Africa: Evidence for a whole-mantle superplume structure

NASA Astrophysics Data System (ADS)

Mulibo, Gabriel D.; Nyblade, Andrew A.

2013-07-01

to S conversions from the 410 and 660 km discontinuities observed in receiver function stacks reveal a mantle transition zone that is ~30-40 km thinner than the global average in a region ~200-400 km wide extending in a SW-NE direction from central Zambia, across Tanzania and into Kenya. The thinning of the transition zone indicates a ~190-300 K thermal anomaly in the same location where seismic tomography models suggest that the lower mantle African superplume structure connects to thermally perturbed upper mantle beneath eastern Africa. This finding provides compelling evidence for the existence of a continuous thermal structure extending from the core-mantle boundary to the surface associated with the African superplume.

Cubic-to-tetragonal structural phase transition in Rb1-xCsxCaF3 solid solutions: Thermal expansion and EPR studies

NASA Astrophysics Data System (ADS)

Lahoz, F.; Villacampa, B.; Alcalá, R.; Marquina, C.; Ibarra, M. R.

1997-04-01

The influence of crystal mixing on the structural phase transitions in Rb1-xCsxCaF3 (0transition has been detected in crystals with x=0, 0.1, 0.21, 0.27, and 0.35. The critical temperature and the tetragonal distortion decrease as x increases. No transition was observed for x>=0.44. This transition shows a weak first-order component in the x=0 and 0.1 samples, which is progressively smeared out for x>0.1, indicating a spatial distribution of the critical temperature in those crystals with high ionic substitution rate. In RbCaF3 , another structural phase transition was observed at 20 K with a thermal hysteresis between 20 and 40 K. This transition has not been found in any of the mixed crystals.

Bismuth doping strategies in GeTe nanowires to promote high-temperature phase transition from rhombohedral to face-centered cubic structure

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

Zhang, Jie; Huang, Rong; Wei, Fenfen

2014-11-17

The phase transition of Bi-doped (∼3 at. %) GeTe nanowires from a rhombohedral (R) to a face-centered cubic (C) structure was observed in in situ high-temperature X-ray diffraction. The promotion of high-temperature R-C phase transition by a doping approach was revealed. Ab initio energy calculations of doped GeTe at various Bi doping concentrations were performed to interpret the promoted temperature-induced phase transitions. Those results indicated that the total energy differences between R and C structures of doped GeTe decreased as Bi doping concentrations increased, which facilitated R-C phase transitions.

Coherent structures in bypass transition induced by a cylinder wake

NASA Astrophysics Data System (ADS)

Pan, Chong; Wang, Jin Jun; Zhang, Pan Feng; Feng, Li Hao

Flat-plate boundary layer transition induced by the wake vortex of a two-dimensional circular cylinder is experimentally investigated. Combined visualization and velocity measurements show a different transition route from the Klebanoff mode in free-stream turbulence-induced transition. This transition scenario is mainly characterized as: (i) generation of secondary transverse vortical structures near the flat plate surface in response to the von Kn vortex street of the cylinder; (ii) formation of hairpin vortices due to the secondary instability of secondary vortical structures; (iii) growth of hairpins which is accelerated by wake-vortex induction; (iv) formation of hairpin packets and the associated streaky structures. Detailed investigation shows that during transition the evolution dynamics and self-sustaining mechanisms of hairpins, hairpin packets and streaks are consistent with those in a turbulent boundary layer. The wake vortex mainly plays the role of generating and destabilizing secondary transverse vortices. After that, the internal mechanisms become dominant and lead to the setting up of a self-sustained turbulent boundary layer.

GROUND-BASED TRANSIT OBSERVATIONS OF THE SUPER-EARTH 55 Cnc e

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

De Mooij, E. J. W.; López-Morales, M.; Karjalainen, R.

2014-12-20

We report the first ground-based detections of the shallow transit of the super-Earth exoplanet 55 Cnc e using a 2 m class telescope. Using differential spectrophotometry, we observed one transit in 2013 and another in 2014, with average spectral resolutions of ∼700 and ∼250, spanning the Johnson BVR photometric bands. We find a white light planet-to-star radius ratio of 0.0190{sub −0.0027}{sup +0.0023} from the 2013 observations and 0.0200{sub −0.0018}{sup +0.0017} from the 2014 observations. The two data sets combined result in a radius ratio of 0.0198{sub −0.0014}{sup +0.0013}. These values are all in agreement with previous space-based results. Scintillation noise in themore » data prevents us from placing strong constraints on the presence of an extended hydrogen-rich atmosphere. Nevertheless, our detections of 55 Cnc e in transit demonstrate that moderate-sized telescopes on the ground will be capable of routine follow-up observations of super-Earth candidates discovered by the Transiting Exoplanet Survey Satellite around bright stars. We expect it also will be possible to place constraints on the atmospheric characteristics of those planets by devising observational strategies to minimize scintillation noise.« less

Measuring the dynamic structure factor of a quantum gas undergoing a structural phase transition

PubMed Central

Landig, Renate; Brennecke, Ferdinand; Mottl, Rafael; Donner, Tobias; Esslinger, Tilman

2015-01-01

The dynamic structure factor is a central quantity describing the physics of quantum many-body systems, capturing structure and collective excitations of a material. In condensed matter, it can be measured via inelastic neutron scattering, which is an energy-resolving probe for the density fluctuations. In ultracold atoms, a similar approach could so far not be applied because of the diluteness of the system. Here we report on a direct, real-time and nondestructive measurement of the dynamic structure factor of a quantum gas exhibiting cavity-mediated long-range interactions. The technique relies on inelastic scattering of photons, stimulated by the enhanced vacuum field inside a high finesse optical cavity. We extract the density fluctuations, their energy and lifetime while the system undergoes a structural phase transition. We observe an occupation of the relevant quasi-particle mode on the level of a few excitations, and provide a theoretical description of this dissipative quantum many-body system. PMID:25944151

Theoretical study of the partial molar volume change associated with the pressure-induced structural transition of ubiquitin

PubMed Central

Imai, Takashi; Ohyama, Shusaku; Kovalenko, Andriy; Hirata, Fumio

2007-01-01

The partial molar volume (PMV) change associated with the pressure-induced structural transition of ubiquitin is analyzed by the three-dimensional reference interaction site model (3D-RISM) theory of molecular solvation. The theory predicts that the PMV decreases upon the structural transition, which is consistent with the experimental observation. The volume decomposition analysis demonstrates that the PMV reduction is primarily caused by the decrease in the volume of structural voids in the protein, which is partially canceled by the volume expansion due to the hydration effects. It is found from further analysis that the PMV reduction is ascribed substantially to the penetration of water molecules into a specific part of the protein. Based on the thermodynamic relation, this result implies that the water penetration causes the pressure-induced structural transition. It supports the water penetration model of pressure denaturation of proteins proposed earlier. PMID:17660257

Theoretical study of the partial molar volume change associated with the pressure-induced structural transition of ubiquitin.

PubMed

Imai, Takashi; Ohyama, Shusaku; Kovalenko, Andriy; Hirata, Fumio

2007-09-01

The partial molar volume (PMV) change associated with the pressure-induced structural transition of ubiquitin is analyzed by the three-dimensional reference interaction site model (3D-RISM) theory of molecular solvation. The theory predicts that the PMV decreases upon the structural transition, which is consistent with the experimental observation. The volume decomposition analysis demonstrates that the PMV reduction is primarily caused by the decrease in the volume of structural voids in the protein, which is partially canceled by the volume expansion due to the hydration effects. It is found from further analysis that the PMV reduction is ascribed substantially to the penetration of water molecules into a specific part of the protein. Based on the thermodynamic relation, this result implies that the water penetration causes the pressure-induced structural transition. It supports the water penetration model of pressure denaturation of proteins proposed earlier.

Vacuum FTIR observation on hygroscopic properties and phase transition of malonic acid aerosols

NASA Astrophysics Data System (ADS)

Shao, Xu; Zhang, Yun; Pang, Shu-Feng; Zhang, Yun-Hong

2017-02-01

A novel approach based on a combination of a pulse relative humidity (RH) controlling system and a rapid scan vacuum FTIR spectrometer was utilized to investigate the hygroscopic property and phase transition of malonic acid (MA) aerosols. By using this approach, both water vapor amount around the aerosols and water content within aerosols with sub-second time resolution were obtained. Based on the features of FTIR absorbing bands, it can be known that the evolution of hydrogen-bonding structures of malonic acid aerosols took place from (H2O)n-MA to MA-MA accompanying with phase transition in the dehumidifying process. And in present paper, the stepwise efflorescence of MA aerosols and nucleation rates at different RHs are first reported. Our observation has shown that the efflorescence of MA started at ∼17% RH and the nucleation rates increased with decreasing RH.

In situ TEM observation of heterogeneous phase transition of a constrained single-crystalline Ag2Te nanowire.

PubMed

In, Juneho; Yoo, Youngdong; Kim, Jin-Gyu; Seo, Kwanyong; Kim, Hyunju; Ihee, Hyotchel; Oh, Sang Ho; Kim, Bongsoo

2010-11-10

Laterally epitaxial single crystalline Ag2Te nanowires (NWs) are synthesized on sapphire substrates by the vapor transport method. We observed the phase transitions of these Ag2Te NWs via in situ transmission electron microscopy (TEM) after covering them with Pt layers. The constrained NW shows phase transition from monoclinic to a body-centered cubic (bcc) structure near the interfaces, which is ascribed to the thermal stress caused by differences in the thermal expansion coefficients. Furthermore, we observed the nucleation and growth of bcc phase penetrating into the face-centered cubic matrix at 200 °C by high-resolution TEM in real time. Our results would provide valuable insight into how compressive stresses imposed by overlayers affect behaviors of nanodevices.

Statistical mechanics of protein structural transitions: Insights from the island model

PubMed Central

Kobayashi, Yukio

2016-01-01

The so-called island model of protein structural transition holds that hydrophobic interactions are the key to both the folding and function of proteins. Herein, the genesis and statistical mechanical basis of the island model of transitions are reviewed, by presenting the results of simulations of such transitions. Elucidating the physicochemical mechanism of protein structural formation is the foundation for understanding the hierarchical structure of life at the microscopic level. Based on the results obtained to date using the island model, remaining problems and future work in the field of protein structures are discussed, referencing Professor Saitô’s views on the hierarchic structure of science. PMID:28409078

A TRANSITION REGION EXPLOSIVE EVENT OBSERVED IN He II WITH THE MOSES SOUNDING ROCKET

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

Fox, J. Lewis; Kankelborg, Charles C.; Thomas, Roger J., E-mail: fox@physics.montana.ed, E-mail: kankel@solar.physics.montana.ed, E-mail: Roger.J.Thomas@nasa.go

2010-08-20

Transition region explosive events (EEs) have been observed with slit spectrographs since at least 1975, most commonly in lines of C IV (1548 A, 1550 A) and Si IV (1393 A, 1402 A). We report what we believe to be the first observation of a transition region EE in He II 304 A. With the Multi-Order Solar EUV Spectrograph (MOSES) sounding rocket, a novel slitless imaging spectrograph, we are able to see the spatial structure of the event. We observe a bright core expelling two jets that are distinctly non-collinear, in directions that are not anti-parallel. The jets have sky-planemore » velocities of order 75 km s{sup -1} and line-of-sight velocities of +75 km s{sup -1} (blue) and -30 km s{sup -1} (red). The core is a region of high non-thermal Doppler broadening, characteristic of EEs, with maximal broadening 380 km s{sup -1} FWHM. It is possible to resolve the core broadening into red and blue line-of-sight components of maximum Doppler velocities +160 km s{sup -1} and -220 km s{sup -1}. The event lasts more than 150 s. Its properties correspond to the larger, long-lived, and more energetic EEs observed in other wavelengths.« less

Structural transition and enhanced phase transition properties of Se doped Ge2Sb2Te5 alloys

NASA Astrophysics Data System (ADS)

Vinod, E. M.; Ramesh, K.; Sangunni, K. S.

2015-01-01

Amorphous Ge2Sb2Te5 (GST) alloy, upon heating crystallize to a metastable NaCl structure around 150°C and then to a stable hexagonal structure at high temperatures (>=250°C). It has been generally understood that the phase change takes place between amorphous and the metastable NaCl structure and not between the amorphous and the stable hexagonal phase. In the present work, it is observed that the thermally evaporated (GST)1-xSex thin films (0 <= x <= 0.50) crystallize directly to the stable hexagonal structure for x >= 0.10, when annealed at temperatures >= 150°C. The intermediate NaCl structure has been observed only for x < 0.10. Chemically ordered network of GST is largely modified for x >= 0.10. Resistance, thermal stability and threshold voltage of the films are found to increase with the increase of Se. The contrast in electrical resistivity between the amorphous and crystalline phases is about 6 orders of magnitude. The increase in Se shifts the absorption edge to lower wavelength and the band gap widens from 0.63 to 1.05 eV. Higher resistance ratio, higher crystallization temperature, direct transition to the stable phase indicate that (GST)1-xSex films are better candidates for phase change memory applications.

Structural transitions and hysteresis in clump- and stripe-forming systems under dynamic compression.

PubMed

McDermott, Danielle; Olson Reichhardt, Cynthia J; Reichhardt, Charles

2016-11-28

Using numerical simulations, we study the dynamical evolution of particles interacting via competing long-range repulsion and short-range attraction in two dimensions. The particles are compressed using a time-dependent quasi-one dimensional trough potential that controls the local density, causing the system to undergo a series of structural phase transitions from a low density clump lattice to stripes, voids, and a high density uniform state. The compression proceeds via slow elastic motion that is interrupted with avalanche-like bursts of activity as the system collapses to progressively higher densities via plastic rearrangements. The plastic events vary in magnitude from small rearrangements of particles, including the formation of quadrupole-like defects, to large-scale vorticity and structural phase transitions. In the dense uniform phase, the system compresses through row reduction transitions mediated by a disorder-order process. We characterize the rearrangement events by measuring changes in the potential energy, the fraction of sixfold coordinated particles, the local density, and the velocity distribution. At high confinements, we find power law scaling of the velocity distribution during row reduction transitions. We observe hysteresis under a reversal of the compression when relatively few plastic rearrangements occur. The decompressing system exhibits distinct phase morphologies, and the phase transitions occur at lower compression forces as the system expands compared to when it is compressed.

Structural transitions and hysteresis in clump- and stripe-forming systems under dynamic compression

DOE PAGES

McDermott, Danielle; Olson Reichhardt, Cynthia J.; Reichhardt, Charles

2016-11-11

In using numerical simulations, we study the dynamical evolution of particles interacting via competing long-range repulsion and short-range attraction in two dimensions. The particles are compressed using a time-dependent quasi-one dimensional trough potential that controls the local density, causing the system to undergo a series of structural phase transitions from a low density clump lattice to stripes, voids, and a high density uniform state. The compression proceeds via slow elastic motion that is interrupted with avalanche-like bursts of activity as the system collapses to progressively higher densities via plastic rearrangements. The plastic events vary in magnitude from small rearrangements ofmore » particles, including the formation of quadrupole-like defects, to large-scale vorticity and structural phase transitions. In the dense uniform phase, the system compresses through row reduction transitions mediated by a disorder-order process. We also characterize the rearrangement events by measuring changes in the potential energy, the fraction of sixfold coordinated particles, the local density, and the velocity distribution. At high confinements, we find power law scaling of the velocity distribution during row reduction transitions. We observe hysteresis under a reversal of the compression when relatively few plastic rearrangements occur. The decompressing system exhibits distinct phase morphologies, and the phase transitions occur at lower compression forces as the system expands compared to when it is compressed.« less

Negative thermal expansion near two structural quantum phase transitions

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

Occhialini, Connor A.; Handunkanda, Sahan U.; Said, Ayman

Recent experimental work has revealed that the unusually strong, isotropic structural negative thermal expansion in cubic perovskite ionic insulator ScF3 occurs in excited states above a ground state tuned very near a structural quantum phase transition, posing a question of fundamental interest as to whether this special circumstance is related to the anomalous behavior. To test this hypothesis, we report an elastic and inelastic x-ray scattering study of a second system Hg2I2 also tuned near a structural quantum phase transition while retaining stoichiometric composition and high crystallinity. We find similar behavior and significant negative thermal expansion below 100 K formore » dimensions along the body-centered-tetragonal c axis, bolstering the connection between negative thermal expansion and zero-temperature structural transitions.We identify the common traits between these systems and propose a set of materials design principles that can guide discovery of newmaterials exhibiting negative thermal expansion« less

Negative thermal expansion near two structural quantum phase transitions

NASA Astrophysics Data System (ADS)

Occhialini, Connor A.; Handunkanda, Sahan U.; Said, Ayman; Trivedi, Sudhir; Guzmán-Verri, G. G.; Hancock, Jason N.

2017-12-01

Recent experimental work has revealed that the unusually strong, isotropic structural negative thermal expansion in cubic perovskite ionic insulator ScF3 occurs in excited states above a ground state tuned very near a structural quantum phase transition, posing a question of fundamental interest as to whether this special circumstance is related to the anomalous behavior. To test this hypothesis, we report an elastic and inelastic x-ray scattering study of a second system Hg2I2 also tuned near a structural quantum phase transition while retaining stoichiometric composition and high crystallinity. We find similar behavior and significant negative thermal expansion below 100 K for dimensions along the body-centered-tetragonal c axis, bolstering the connection between negative thermal expansion and zero-temperature structural transitions. We identify the common traits between these systems and propose a set of materials design principles that can guide discovery of new materials exhibiting negative thermal expansion.

Structural stability and electronic structure of transition metal compound: HfN

NASA Astrophysics Data System (ADS)

Sarwan, Madhu; Shukoor, V. Abdul; Singh, Sadhna

2018-05-01

The structural stability of transition metal nitride (HfN) has been investigated using density functional theory (DFT) with the help of Quantum-espresso codes. Our calculations confirm that the hafnium nitride (HfN) is stable in zinc-blende (B3) and rock-salt (B1) type structure. We have also reported the structural and electronic properties of HfN compound. These structural properties have been compared with experimental and theoretical data available on this compound.

Structural phase transition in monolayer MoTe2 driven by electrostatic doping

NASA Astrophysics Data System (ADS)

Wang, Ying; Xiao, Jun; Zhu, Hanyu; Li, Yao; Alsaid, Yousif; Fong, King Yan; Zhou, Yao; Wang, Siqi; Shi, Wu; Wang, Yuan; Zettl, Alex; Reed, Evan J.; Zhang, Xiang

2017-10-01

Monolayers of transition-metal dichalcogenides (TMDs) exhibit numerous crystal phases with distinct structures, symmetries and physical properties. Exploring the physics of transitions between these different structural phases in two dimensions may provide a means of switching material properties, with implications for potential applications. Structural phase transitions in TMDs have so far been induced by thermal or chemical means; purely electrostatic control over crystal phases through electrostatic doping was recently proposed as a theoretical possibility, but has not yet been realized. Here we report the experimental demonstration of an electrostatic-doping-driven phase transition between the hexagonal and monoclinic phases of monolayer molybdenum ditelluride (MoTe2). We find that the phase transition shows a hysteretic loop in Raman spectra, and can be reversed by increasing or decreasing the gate voltage. We also combine second-harmonic generation spectroscopy with polarization-resolved Raman spectroscopy to show that the induced monoclinic phase preserves the crystal orientation of the original hexagonal phase. Moreover, this structural phase transition occurs simultaneously across the whole sample. This electrostatic-doping control of structural phase transition opens up new possibilities for developing phase-change devices based on atomically thin membranes.

Influences of P doping on magnetic phase transition and structure in MnCoSi ribbon

NASA Astrophysics Data System (ADS)

Du, Qian-Heng; Chen, Guo-Fu; Yang, Wen-Yun; Hua, Mu-Xin; Du, Hong-Lin; Wang, Chang-Sheng; Liu, Shun-Quan; Hang, Jing-Zhi; Zhou, Dong; Zhang, Yan; Yan, Jin-Bo

2015-06-01

The structure and magnetic properties of MnCoSi1- x Px (x = 0.05-0.50) are systematically investigated. With P content increasing, the lattice parameter a increases monotonically while both b and c decrease. At the same time, the temperature of metamagnetic transition from a low-temperature non-collinear ferromagnetic state to a high-temperature ferromagnetic state decreases and a new magnetic transition from a higher-magnetization ferromagnetic state to a lower-magnetization ferromagnetic state is observed in each of these compounds for the first time. This is explained by the changes of crystal structure and distance between Mn and Si atoms with the increase of temperature according to the high-temperature XRD result. The metamagnetic transition is found to be a second-order magnetic transition accompanied by a low inversed magnetocaloric effect (1.0 J·kg-1·K-1 at 5 T) with a large temperature span (190 K at 5 T) compared with the scenario of MnCoSi. The changes in the order of metamagnetic transition and structure make P-doped MoCoSi compounds good candidates for the study of magnetoelastic coupling and the modulation of magnetic phase transition. Project supported by the National Natural Science Foundation of China (Grant No. 11275013), the Fund from the National Physics Laboratory, China Academy of Engineering Physics (Grant No. 2013DB01), and the National Key Basic Research Program of China (Grant No. 2010CB833104).

High-temperature structural phase transitions in neighborite: a high-resolution neutron powder diffraction investigation

NASA Astrophysics Data System (ADS)

Knight, Kevin S.; Price, G. David; Stuart, John A.; Wood, Ian G.

2015-01-01

The nature of the apparently continuous structural phase transition at 1,049 K in the perovskite-structured, MgSiO3 isomorph, neighborite (NaMgF3), from the orthorhombic ( Pbnm) hettotype phase to the cubic () aristotype structure, has been re-investigated using high-resolution, time-of-flight neutron powder diffraction. Using data collected at 1 K intervals close to the nominal phase transition temperature, the temperature dependence of the intensities of superlattice reflections at the M point and the R point of the pseudocubic Brillouin zone indicate the existence of a new intermediate tetragonal phase in space group P4/ mbm, with a narrow phase field extending from ~1,046.5 to ~1,048.5 K, at ambient pressure. Group theoretical analysis shows that the structural transitions identified in this study, Pbnm- P4/ mbm, and P4/ mbm-, are permitted to be second order. The observation of the tetragonal phase resolves the longstanding issue of why the high-temperature phase transition, previously identified as Pbnm-, and which would be expected to be first order under Landau theory, is in fact found to be continuous. Analysis of the pseudocubic shear strain shows it to vary with a critical exponent of 0.5 implying that the phase transition from Pbnm to P4/ mbm is tricritical in character. The large librational modes that exist in the MgF6 octahedron at high temperature, and the use of Gaussian probability density functions to describe atomic displacements, result in apparent bond shortening in the Mg-F distances, making mode amplitude determination an unreliable method for determination of the critical exponent from internal coordinates. Crystal structures are reported for the three phases of NaMgF3 at 1,033 K ( Pbnm), 1,047 K ( P4/ mbm) and 1,049 K ().

Structural transitions in vortex systems with anisotropic interactions

DOE PAGES

Olszewski, Maciej W.; Eskildsen, M. R.; Reichhardt, Charles; ...

2017-12-29

We introduce a model of vortices in type-II superconductors with a four-fold anisotropy in the vortex–vortex interaction potential. Using numerical simulations we show that the vortex lattice undergoes structural transitions as the anisotropy is increased, with a triangular lattice at low anisotropy, a rhombic intermediate state, and a square lattice for high anisotropy. In some cases we observe a multi-q state consisting of an Archimedean tiling that combines square and triangular local ordering. At very high anisotropy, domains of vortex chain states appear. We discuss how this model can be generalized to higher order anisotropy as well as its applicabilitymore » to other particle-based systems with anisotropic particle–particle interactions.« less

Vertical coupling and transition energies in multilayer InAs/GaAs quantum-dot structures

NASA Astrophysics Data System (ADS)

Taddei, S.; Colocci, M.; Vinattieri, A.; Bogani, F.; Franchi, S.; Frigeri, P.; Lazzarini, L.; Salviati, G.

2000-10-01

Vertically ordered quantum dots in multilayer InAs/GaAs structures have attracted large interest in recent years for device application as light emitters. Contradictory claims on the dependence of the fundamental transition energy on the interlayer separation and number of dot layers have been reported in the literature. We show that either a blueshift or a redshift of the fundamental transition energy can be observed in different coupling conditions and straightforwardly explained by including strain, indium segregation, and electron-hole Coulomb interaction, in good agreement with experimental results.

Origins of the structural phase transitions in MoTe2 and WTe2

NASA Astrophysics Data System (ADS)

Kim, Hyun-Jung; Kang, Seoung-Hun; Hamada, Ikutaro; Son, Young-Woo

2017-05-01

Layered transition metal dichalcogenides MoTe2 and WTe2 share almost similar lattice constants as well as topological electronic properties except their structural phase transitions. While the former shows a first-order phase transition between monoclinic and orthorhombic structures, the latter does not. Using a recently proposed van der Waals density functional method, we investigate structural stability of the two materials and uncover that the disparate phase transitions originate from delicate differences between their interlayer bonding states near the Fermi energy. By exploiting the relation between the structural phase transitions and the low energy electronic properties, we show that a charge doping can control the transition substantially, thereby suggesting a way to stabilize or to eliminate their topological electronic energy bands.

Effect of point defects and disorder on structural phase transitions

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

Toulouse, J.

1997-06-01

Since the beginning in 1986, the object of this project has been Structural Phase Transitions (SPT) in real as opposed to ideal materials. The first stage of the study has been centered around the role of Point Defects in SPT`s. Our intent was to use the previous knowledge we had acquired in the study of point defects in non-transforming insulators and apply it to the study of point defects in insulators undergoing phase transitions. In non-transforming insulators, point defects, in low concentrations, marginally affect the bulk properties of the host. It is nevertheless possible by resonance or relaxation methods tomore » study the point defects themselves via their local motion. In transforming solids, however, close to a phase transition, atomic motions become correlated over very large distances; there, even point defects far removed from one another can undergo correlated motions which may strongly affect the transition behavior of the host. Near a structural transition, the elastic properties win be most strongly affected so as to either raise or decrease the transition temperature, prevent the transition from taking place altogether, or simply modify its nature and the microstructure or domain structure of the resulting phase. One of the well known practical examples is calcium-stabilized zirconia in which the high temperature cubic phase is stabilized at room temperature with greatly improved mechanical properties.« less

Structural phase transitions in monolayer molybdenum dichalcogenides

NASA Astrophysics Data System (ADS)

Choe, Duk-Hyun; Sung, Ha June; Chang, Kee Joo

2015-03-01

The recent discovery of two-dimensional materials such as graphene and transition metal dichalcogenides (TMDs) has provided opportunities to develop ultimate thin channel devices. In contrast to graphene, the existence of moderate band gap and strong spin-orbit coupling gives rise to exotic electronic properties which vary with layer thickness, lattice structure, and symmetry. TMDs commonly appear in two structures with distinct symmetries, trigonal prismatic 2H and octahedral 1T phases which are semiconducting and metallic, respectively. In this work, we investigate the structural and electronic properties of monolayer molybdenum dichalcogenides (MoX2, where X = S, Se, Te) through first-principles density functional calculations. We find a tendency that the semiconducting 2H phase is more stable than the metallic 1T phase. We show that a spontaneous symmetry breaking of 1T phase leads to various distorted octahedral (1T') phases, thus inducing a metal-to-semiconductor transition. We discuss the effects of carrier doping on the structural stability and the modification of the electronic structure. This work was supported by the National Research Foundation of Korea (NRF) under Grant No. NRF-2005-0093845 and Samsung Science and Technology Foundation under Grant No. SSTFBA1401-08.

Revisit of pressure-induced phase transition in PbSe: Crystal structure, and thermoelastic and electrical properties

DOE PAGES

Wang, Shanmin; Zang, Chengpeng; Wang, Yongkun; ...

2015-05-04

Lead selenide, PbSe, an important lead chalcogenide semiconductor, has been investigated using in–situ high–pressure/high–temperature synchrotron x–ray diffraction and electrical resistivity measurements. For the first time, high–quality x-ray diffraction data were collected for the intermediate orthorhombic PbSe. Combined with ab initio calculations, we find a Cmcm, InI–type symmetry for the intermediate phase, which is structurally more favorable than the anti–GeS–type Pnma. At room temperature, the onset of the cubic–orthorhombic transition was observed at ~3.5 GPa with a ~3.4% volume reduction. At an elevated temperature of 1000 K, the reversed orthorhombic–to–cubic transition was observed at 6.12 GPa, indicating a positive Clapeyron slopemore » for the phase boundary. Interestingly, phase–transition induced elastic softening in PbSe was also observed, which can be mainly attributed to the loosely bonded trigonal prisms along the b–axis in the Cmcm structure. Compared with the cubic phase, orthorhombic PbSe exhibits a large negative pressure dependence of electrical resistivity. Additionally, thermoelastic properties of orthorhombic PbSe have been derived from isothermal compression data, such as temperature derivative of bulk modulus and thermally induced pressure.« less

Absence of B1-B2 structural transition in lithium halides under hydrostatic pressure

NASA Astrophysics Data System (ADS)

de Coss, Romeo; Murrieta, Gabriel

2005-03-01

We have investigated the B1-B2 structural transition in LiF, LiCl, LiBr, and LiI under hydrostatic pressure by means of first-principles total-energy calculations using the Full- Potential LAPW method. In order to analyze the gradient effects, we have performed calculations using the local density approximation (LDA) and the generalized gradient approximation (GGA), for the exchange and correlation potential. In agreement with the experimental observations, we find that even for pressures higher than 100 GPa, the Li halides do not present the B1-B2 structural transition. In order to understand this behavior, we have calculated the distribution of the electron densities. From the analysis of the distribution of electron densities for the Li halides in the B1 and B2 phases, we find that for this group of ionic compounds the B1 phase have a distribution of electron densities more homogeneous than in the B2 phase, preventing the B1-B2 structural transition. This work was partially supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant No. 43830-F.

Toothpaste lava: Characteristics and origin of a lava structural type transitional between pahoehoe and aa

NASA Astrophysics Data System (ADS)

Rowland, Scott K.; Walker, George P. L.

1987-08-01

Toothpaste lava, an important basalt structural type which illustrates the transition from pahoehoe to aa, is particularly well displayed on the 1960 Kapoho lava of Kilauea Volcano. Its transitional features stem from a viscosity higher than that of pahoehoe and a rate of flow slower than that of aa. Viscosity can be quantified by the limited settling of olivine phenocrysts and rate of flow by field observations related to the low-angle slope on which the lava flowed. Much can be learned about the viscosity, rheologic condition, and flow velocity of lavas long after solidification by analyses of their structural characteristics, and it is possible to make at least a semiquantitative assessment of the numerical values of these parameters.

Thermopower analysis of the electronic structure around the metal-insulator transition in V1-xWxO2

NASA Astrophysics Data System (ADS)

Katase, Takayoshi; Endo, Kenji; Ohta, Hiromichi

2014-10-01

The electronic structure across the metal-insulator (MI) transition of electron-doped V1-xWxO2 epitaxial films (x =0-0.06) grown on α-Al2O3 substrates was studied by means of thermopower (S) measurements. Significant increase of |S | values accompanied by MI transition was observed, and the transition temperatures of S (TS) decreased with x in a good linear relation with MI transition temperatures. |S| values of V1-xWxO2 films at T>TS were constant at low values of 23μVK-1 independently of x, which reflects a metallic electronic structure, whereas those at Tstructures with a parabolic density of state around the conduction band bottom.

Family structure and the transition to early parenthood.

PubMed

Hofferth, Sandra L; Goldscheider, Frances

2010-05-01

With the rise in out-of-wedlock childbearing and divorce in the last quarter of the twentieth century, an increasing proportion of children have been exposed to a variety of new family forms. Little research has focused on the consequences of childhood family structure for men's transition to fatherhood or on the family processes that account for the effects of family structure on the likelihood that young women and men become first-time unmarried parents, what we now call "fragile families." The data come from the linked Children and Young Adult samples of the 1979 National Longitudinal Survey of Youth (NLSY79), which provide information on the children of the women of the NLSY79 from birth until they enter young adulthood. Females growing up with a single parent and males experiencing an unstable family transition to parenthood early, particularly to nonresidential fatherhood for males. For males, the effects are strongly mediated by parenting processes and adolescent behaviors and are shaped by economic circumstances. Having experienced multiple transitions as a child is associated with a reduced likelihood that males father their first child within marriage and an increased likelihood that they become fathers within cohabitation, demonstrating how changes in family structure alter family structure patterns over time and generations.

Family Structure and the Transition to Early Parenthood

PubMed Central

HOFFERTH, SANDRA L.; GOLDSCHEIDER, FRANCES

2010-01-01

With the rise in out-of-wedlock childbearing and divorce in the last quarter of the twentieth century, an increasing proportion of children have been exposed to a variety of new family forms. Little research has focused on the consequences of childhood family structure for men’s transition to fatherhood or on the family processes that account for the effects of family structure on the likelihood that young women and men become first-time unmarried parents, what we now call “fragile families.” The data come from the linked Children and Young Adult samples of the 1979 National Longitudinal Survey of Youth (NLSY79), which provide information on the children of the women of the NLSY79 from birth until they enter young adulthood. Females growing up with a single parent and males experiencing an unstable family transition to parenthood early, particularly to nonresidential fatherhood for males. For males, the effects are strongly mediated by parenting processes and adolescent behaviors and are shaped by economic circumstances. Having experienced multiple transitions as a child is associated with a reduced likelihood that males father their first child within marriage and an increased likelihood that they become fathers within cohabitation, demonstrating how changes in family structure alter family structure patterns over time and generations. PMID:20608104

Noise Rating Criteria for Elevated Rapid Transit Structures

DOT National Transportation Integrated Search

1980-05-01

The purpose of this report is to recommend criteria for rating the noise radiated from elevated rapid transit structures during train passages, so that different types of structures can be inter-compared with respect to their noise impact on the imme...

Insight into structural phase transitions from the decoupled anharmonic mode approximation.

PubMed

Adams, Donat J; Passerone, Daniele

2016-08-03

We develop a formalism (decoupled anharmonic mode approximation, DAMA) that allows calculation of the vibrational free energy using density functional theory even for materials which exhibit negative curvature of the potential energy surface with respect to atomic displacements. We investigate vibrational modes beyond the harmonic approximation and approximate the potential energy surface with the superposition of the accurate potential along each normal mode. We show that the free energy can stabilize crystal structures at finite temperatures which appear dynamically unstable at T  =  0. The DAMA formalism is computationally fast because it avoids statistical sampling through molecular dynamics calculations, and is in principle completely ab initio. It is free of statistical uncertainties and independent of model parameters, but can give insight into the mechanism of a structural phase transition. We apply the formalism to the perovskite cryolite, and investigate the temperature-driven phase transition from the P21/n to the Immm space group. We calculate a phase transition temperature between 710 and 950 K, in fair agreement with the experimental value of 885 K. This can be related to the underestimation of the interaction of the vibrational states. We also calculate the main axes of the thermal ellipsoid and can explain the experimentally observed increase of its volume for the fluorine by 200-300% throughout the phase transition. Our calculations suggest the appearance of tunneling states in the high temperature phase. The convergence of the vibrational DOS and of the critical temperature with respect of reciprocal space sampling is investigated using the polarizable-ion model.

Insight into structural phase transitions from the decoupled anharmonic mode approximation

NASA Astrophysics Data System (ADS)

Adams, Donat J.; Passerone, Daniele

2016-08-01

We develop a formalism (decoupled anharmonic mode approximation, DAMA) that allows calculation of the vibrational free energy using density functional theory even for materials which exhibit negative curvature of the potential energy surface with respect to atomic displacements. We investigate vibrational modes beyond the harmonic approximation and approximate the potential energy surface with the superposition of the accurate potential along each normal mode. We show that the free energy can stabilize crystal structures at finite temperatures which appear dynamically unstable at T  =  0. The DAMA formalism is computationally fast because it avoids statistical sampling through molecular dynamics calculations, and is in principle completely ab initio. It is free of statistical uncertainties and independent of model parameters, but can give insight into the mechanism of a structural phase transition. We apply the formalism to the perovskite cryolite, and investigate the temperature-driven phase transition from the P21/n to the Immm space group. We calculate a phase transition temperature between 710 and 950 K, in fair agreement with the experimental value of 885 K. This can be related to the underestimation of the interaction of the vibrational states. We also calculate the main axes of the thermal ellipsoid and can explain the experimentally observed increase of its volume for the fluorine by 200-300% throughout the phase transition. Our calculations suggest the appearance of tunneling states in the high temperature phase. The convergence of the vibrational DOS and of the critical temperature with respect of reciprocal space sampling is investigated using the polarizable-ion model.

Structural, vibrational, and electronic topological transitions of Bi1.5Sb0.5Te1.8Se1.2 under pressure

NASA Astrophysics Data System (ADS)

Kim, Joon-Seok; Juneja, Rinkle; Salke, Nilesh P.; Palosz, Witold; Swaminathan, Venkataraman; Trivedi, Sudhir; Singh, Abhishek K.; Akinwande, Deji; Lin, Jung-Fu

2018-03-01

Topological insulators have been the subject of intense research interest due to their unique surface states that are topologically protected against scattering or defects. However, the relationship between the crystal structure and topological insulator state remains to be clarified. Here, we show the effects of hydrostatic pressure on the structural, vibrational, and topological properties of the topological insulator Bi1.5Sb0.5Te1.8Se1.2 up to 45 GPa using X-ray diffraction and Raman spectroscopy in a diamond anvil cell, together with first-principles theoretical calculations. Two pressure-induced structural phase transitions were observed: from ambient rhombohedral R 3 ¯ m phase to a monoclinic C2/m phase at ˜13 GPa, and to a disordered I4/mmm phase at ˜22 GPa. In addition, the alloy undergoes several electronic transitions within the R 3 ¯ m phase: indirect to direct bulk band gap transition at ˜5.8 GPa, bulk gap closing with an appearance of Dirac semimetal (DSM) state at ˜8.2 GPa, and to a trivial semimetal state at ˜12.1 GPa. Anomalies in c/a ratio and Raman full width at half maximum that coincide with the DSM phase suggest the contribution of electron-phonon coupling to the transition. Compared to binary end members Bi2Te3, Bi2Se3, and Sb2Te3, the structural phase transition and anomaly were observed at higher pressures in Bi1.5Sb0.5Te1.8Se1.2. These results suggest that the topological transitions are precursors to the structural phase transitions.

DETERMINATION OF THE INTERIOR STRUCTURE OF TRANSITING PLANETS IN MULTIPLE-PLANET SYSTEMS

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

Batygin, Konstantin; Bodenheimer, Peter; Laughlin, Gregory, E-mail: kbatygin@gps.caltech.ed

Tidal dissipation within a short-period transiting extrasolar planet perturbed by a companion object can drive orbital evolution of the system to a so-called tidal fixed point, in which the apses of the transiting planet and its perturber are aligned, and variations in orbital eccentricities vanish. Significant contribution to the apsidal precession rate is made by gravitational quadrupole fields, created by the transiting planets tidal and rotational distortions. The fixed-point orbital eccentricity of the inner planet is therefore a strong function of its interior structure. We illustrate these ideas in the specific context of the recently discovered HAT-P-13 exoplanetary system, andmore » show that one can already glean important insights into the physical properties of the inner transiting planet. We present structural models of the planet, which indicate that its observed radius can be maintained for a one-parameter sequence of models that properly vary core mass and tidal energy dissipation in the interior. We use an octupole-order secular theory of the orbital dynamics to derive the dependence of the inner planet's eccentricity, e{sub b} , on its tidal Love number, k {sub 2b}. We find that the currently measured eccentricity, e{sub b} = 0.021 +- 0.009, implies 0.116 < k {sub 2b} < 0.425, 0 M {sub +} < M {sub core} < 120 M {sub +}, and 10, 000 < Q{sub b} < 300, 000. Improved measurement of the eccentricity will soon allow for far tighter limits to be placed on all of these quantities, and will provide an unprecedented probe into the interior structure of an extrasolar planet.« less

Modulation of phase transition of thermosensitive liposomes with leucine zipper-structured lipopeptides.

PubMed

Xu, Xiejun; Xiao, Xingqing; Wang, Yiming; Xu, Shouhong; Liu, Honglai

2018-06-13

Targeted therapy for cancer requires thermosensitive components in drug carriers for controlled drug release against viral cells. The conformational transition characteristic of leucine zipper-structured lipopeptides is utilized in our lab to modulate the phase transition temperature of liposomes, thus achieving temperature-responsive control. In this study, we computationally examined the conformational transition behaviors of leucine zipper-structured lipopeptides that were modified at the N-terminus by distinct functional groups. The conformational transition temperatures of these lipopeptides were determined by structural analysis of the implicit-solvent replica exchange molecular dynamics simulation trajectories using the dihedral angle principal component analysis and the dictionary of protein secondary structure method. Our calculations revealed that the computed transition temperatures of the lipopeptides are in good agreement with the experimental measurements. The effect of hydrogen bonds on the conformational stability of the lipopeptide dimers was examined in conventional explicit-solvent molecular dynamics simulations. A quantitative correlation of the degree of structural dissociation of the dimers and their binding strength is well described by an exponential fit of the binding free energies to the conformation transition temperatures of the lipopeptides.

Non-Congruence of Thermally Induced Structural and Electronic Transitions in VO2

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

Nag, Joyeeta; HaglundJr., Richard F; Payzant, E Andrew

2012-01-01

The multifunctional properties of vanadium dioxide (VO2) arise from coupled first-order phase transitions: an insulator-to-metal transition (IMT) and a structural phase transition (SPT) from monoclinic to tetragonal. The characteristic signatures of the IMT and SPT are the hysteresis loops that track the phase transition from nucleation to stabilization of a new phase and back. A long-standing question about the mechanism of the VO2 phase transition is whether and how the almost-simultaneous electronic and structural transitions are related. Here we report independent measurements of the IMT and SPT hystereses in epitaxial VO2 films with differing morphologies. We show that, in bothmore » cases, the hystereses are not congruent, that the structural change requires more energy to reach completion. This result is independent of nanoscale morphology, so that the non- congruence is an intrinsic property of the VO2 phase transition. Our conclusion is supported by effective-medium calculations of the dielectric function incorporating the measured volume fractions of the monoclinic and tetragonal states. The results are consistent with the existence of an monoclinic correlated metallic state in which the electron- electron correlations characteristic of the monoclinic state begin to disappear before the transition to the tetragonal structural state.« less

Observations of Transiting Exoplanet Candidates Using BYU Facilities (Abstract)

NASA Astrophysics Data System (ADS)

Joner, M. D.; Hintz, E. G.; Stephens, D. C.

2018-06-01

(Abstract only) During the past five years, faculty and student observers at Brigham Young University have actively participated in observations of candidate objects as part of the follow-up network of observers for the KELT transiting exoplanet survey. These observations have made use of several small telescopes at the main campus Orson Pratt Observatory and adjacent observing deck, as well as the more remote West Mountain Observatory. Examples will be presented in this report to illustrate the wide variety of objects that have been encountered while securing observations for the KELT Follow-up Network. Many of these observations have contributed to publications that include both faculty and student researchers as coauthors.

Structure-guided Protein Transition Modeling with a Probabilistic Roadmap Algorithm.

PubMed

Maximova, Tatiana; Plaku, Erion; Shehu, Amarda

2016-07-07

Proteins are macromolecules in perpetual motion, switching between structural states to modulate their function. A detailed characterization of the precise yet complex relationship between protein structure, dynamics, and function requires elucidating transitions between functionally-relevant states. Doing so challenges both wet and dry laboratories, as protein dynamics involves disparate temporal scales. In this paper we present a novel, sampling-based algorithm to compute transition paths. The algorithm exploits two main ideas. First, it leverages known structures to initialize its search and define a reduced conformation space for rapid sampling. This is key to address the insufficient sampling issue suffered by sampling-based algorithms. Second, the algorithm embeds samples in a nearest-neighbor graph where transition paths can be efficiently computed via queries. The algorithm adapts the probabilistic roadmap framework that is popular in robot motion planning. In addition to efficiently computing lowest-cost paths between any given structures, the algorithm allows investigating hypotheses regarding the order of experimentally-known structures in a transition event. This novel contribution is likely to open up new venues of research. Detailed analysis is presented on multiple-basin proteins of relevance to human disease. Multiscaling and the AMBER ff14SB force field are used to obtain energetically-credible paths at atomistic detail.

EXTRASOLAR BINARY PLANETS. II. DETECTABILITY BY TRANSIT OBSERVATIONS

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

Lewis, K. M.; Ida, S.; Ochiai, H.

2015-05-20

We discuss the detectability of gravitationally bound pairs of gas-giant planets (which we call “binary planets”) in extrasolar planetary systems that are formed through orbital instability followed by planet–planet dynamical tides during their close encounters, based on the results of N-body simulations by Ochiai et al. (Paper I). Paper I showed that the formation probability of a binary is as much as ∼10% for three giant planet systems that undergo orbital instability, and after post-capture long-term tidal evolution, the typical binary separation is three to five times the sum of the physical radii of the planets. The binary planets aremore » stable during the main-sequence lifetime of solar-type stars, if the stellarcentric semimajor axis of the binary is larger than 0.3 AU. We show that detecting modulations of transit light curves is the most promising observational method to detect binary planets. Since the likely binary separations are comparable to the stellar diameter, the shape of the transit light curve is different from transit to transit, depending on the phase of the binary’s orbit. The transit durations and depth for binary planet transits are generally longer and deeper than those for the single planet case. We point out that binary planets could exist among the known inflated gas-giant planets or objects classified as false positive detections at orbital radii ≳0.3 AU, propose a binary planet explanation for the CoRoT candidate SRc01 E2 1066, and show that binary planets are likely to be present in, and could be detected using, Kepler-quality data.« less

Low temperature structural transitions in dipolar hard spheres: The influence on magnetic properties

NASA Astrophysics Data System (ADS)

Ivanov, A. O.; Kantorovich, S. S.; Rovigatti, L.; Tavares, J. M.; Sciortino, F.

2015-06-01

We investigate the structural chain-to-ring transition at low temperature in a gas of dipolar hard spheres (DHS). Due to the weakening of entropic contribution, ring formation becomes noticeable when the effective dipole-dipole magnetic interaction increases. It results in the redistribution of particles from usually observed flexible chains into flexible rings. The concentration (ρ) of DHS plays a crucial part in this transition: at a very low ρ only chains and rings are observed, whereas even a slight increase of the volume fraction leads to the formation of branched or defect structures. As a result, the fraction of DHS aggregated in defect-free rings turns out to be a non-monotonic function of ρ. The average ring size is found to be a slower increasing function of ρ when compared to that of chains. Both theory and computer simulations confirm the dramatic influence of the ring formation on the ρ-dependence of the initial magnetic susceptibility (χ) when the temperature decreases. The rings due to their zero total dipole moment are irresponsive to a weak magnetic field and drive to the strong decrease of the initial magnetic susceptibility.

Characterizing Giant Exoplanets through Multiwavelength Transit Observations: HAT-P-5 b

NASA Astrophysics Data System (ADS)

PeQueen, David Jeffrey; Cole, Jackson Lane; Gardner, Cristilyn N.; Garver, Bethany Ray; Jarka, Kyla L.; Kar, Aman; McGough, Aylin M.; Rivera, Daniel Ivan; Kasper, David; Jang-Condell, Hannah; Kobulnicky, Henry; Dale, Daniel

2018-01-01

During the summer of 2017, we observed hot Jupiter-type exoplanet transit events using the Wyoming Infrared Observatory’s 2.3 meter telescope. We observed 14 unique exoplanets during transit events; one such target was HAT-P-5 b. In total, we collected 53 usable science images in the Sloan filter set, particularly with the g’, r’, z’, and i’ band wavelength filters. This exoplanet transited approximately 40 minutes earlier than the currently published literature suggests. After reducing the data and running a Markov chain Monte Carlo analysis, we present results describing the planetary radius, semi-major axis, orbital period, and inclination of HAT-P-5 b. Characteristics of Rayleigh scattering are present in the atmosphere of this exoplanet. This work is supported by the National Science Foundation under REU grant AST 1560461.

Solar wind charge exchange in laboratory - Observation of forbidden X-ray transitions

NASA Astrophysics Data System (ADS)

Numadate, Naoki; Shimaya, Hirofumi; Ishida, Takuya; Okada, Kunihiro; Nakamura, Nobuyuki; Tanuma, Hajime

2017-10-01

We have reproduced solar wind charge exchange collisions of hydrogen-like O7+ ions with He gas at collision energies of 42 keV in the laboratory and observed the forbidden transition of 1s21S0 -1s2s 3S1 in helium-like O6+ ions produced by single electron capture. The measured soft X-ray spectrum had a peak at 560 eV which corresponds to the energy of the forbidden 1s21S0 -1s2s 3S1 transition in the O6+ ion, and a reasonable energy difference between peak positions of the forbidden and resonance lines was found, which ensured that we succeeded in observing the forbidden transition of O6+ ions. The dominant electron capture level in the collision of O7+ ions with He can be estimated to be a principal quantum number n = 4 by the classical over barrier model and the two-center atomic orbital close coupling method. After the charge exchange, the population of the 1s2s state becomes large due to cascade transitions from the higher excited states, so the long-lived forbidden transition to the 1s21S0 ground state is one of main features observed in the charge exchange spectra.

Novel penta-graphene nanotubes: strain-induced structural and semiconductor–metal transitions

DOE PAGES

Wang, Zhanyu; Cao, Xinran; Qiao, Chong; ...

2017-11-17

Research into novel one-dimensional (1D) materials and associated structural transitions is of significant scientific interest. It is widely accepted that a 1D system with a short-range interaction cannot have 1D phase transition at finite temperature. In this paper, we propose a series of new stable carbon nanotubes by rolling up penta-graphene sheets, which exhibit fascinating well-defined 1D phase transitions triggered by axial strain. Our first-principles calculations show that such penta-graphene nanotubes (PGNTs) are dynamically stable by phonon calculations, but transform from a tri-layer structure to a highly defective single-walled nanotube at low temperature in molecular dynamics simulations. We show thatmore » moderate compressive strains can drive structural transitions of (4,4), (5,5), and (6,6) PGNTs, during which the distances of neighboring carbon dimers in the inner shell have a sudden drop, corresponding to dimer–dimer nonbonding to bonding transitions. After such transition, the tubes become much more thermally stable and undergo semiconductor–metal transitions under increasing strain. The band gaps of PGNTs are not sensitive to chirality whereas they can be tuned effectively from visible to short-wavelength infrared by appropriate strain, making them appealing materials for flexible nano-optoelectronics. In conclusion, these findings provide useful insight into unusual phase transitions in low-dimensional systems.« less

Novel penta-graphene nanotubes: strain-induced structural and semiconductor–metal transitions

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

Wang, Zhanyu; Cao, Xinran; Qiao, Chong

Research into novel one-dimensional (1D) materials and associated structural transitions is of significant scientific interest. It is widely accepted that a 1D system with a short-range interaction cannot have 1D phase transition at finite temperature. In this paper, we propose a series of new stable carbon nanotubes by rolling up penta-graphene sheets, which exhibit fascinating well-defined 1D phase transitions triggered by axial strain. Our first-principles calculations show that such penta-graphene nanotubes (PGNTs) are dynamically stable by phonon calculations, but transform from a tri-layer structure to a highly defective single-walled nanotube at low temperature in molecular dynamics simulations. We show thatmore » moderate compressive strains can drive structural transitions of (4,4), (5,5), and (6,6) PGNTs, during which the distances of neighboring carbon dimers in the inner shell have a sudden drop, corresponding to dimer–dimer nonbonding to bonding transitions. After such transition, the tubes become much more thermally stable and undergo semiconductor–metal transitions under increasing strain. The band gaps of PGNTs are not sensitive to chirality whereas they can be tuned effectively from visible to short-wavelength infrared by appropriate strain, making them appealing materials for flexible nano-optoelectronics. In conclusion, these findings provide useful insight into unusual phase transitions in low-dimensional systems.« less

Structural evolution of epitaxial SrCoO x films near topotactic phase transition

DOE PAGES

Jeen, Hyoung Jeen; Lee, Ho Nyung

2015-12-18

Control of oxygen stoichiometry in complex oxides via topotactic phase transition is an interesting avenue to not only modifying the physical properties, but utilizing in many energy technologies, such as energy storage and catalysts. However, detailed structural evolution in the close proximity of the topotactic phase transition in multivalent oxides has not been much studied. In this work, we used strontium cobaltites (SrCoO x) epitaxially grown by pulsed laser epitaxy (PLE) as a model system to study the oxidation-driven evolution of the structure, electronic, and magnetic properties. We grew coherently strained SrCoO 2.5thin films and performed post-annealing at various temperaturesmore » for topotactic conversion into the perovskite phase (SrCoO 3-δ). We clearly observed significant changes in electronic transport, magnetism, and microstructure near the critical temperature for the topotactic transformation from the brownmillerite to the perovskite phase. Furthermore, the overall crystallinity was well maintained without much structural degradation, indicating that topotactic phase control can be a useful tool to control the physical properties repeatedly via redox reactions.« less

Ultrastructural observation on ‘transitional tubules’ in human oviductal ciliogenic cells

PubMed Central

HAGIWARA, HARUO; AOKI, TAKEO; FUJIMOTO, TOYOSHI

1997-01-01

In the human oviduct epithelium during ciliogenesis, short tubular structures were found in the transitional zone between the basal body and cilium. The tubules, termed transitional tubules from their location, were 34–36 nm in diameter and 0.13±0.06 μm in length; the number around a basal body was variable, but usually 4–6. The cytoplasmic leaflets of the tubule membranes were coated by electron-dense material and appeared to be connected to alar sheets. The transitional tubules existed transiently during ciliogenesis. The exact role of transitional tubules is unknown, but considering their location, they may fix the basal body in the apical cytoplasm during ciliary elongation and/or may be related to formation of alar sheets. PMID:9306204

Coupling between crystal structure and magnetism in transition-metal oxides

NASA Astrophysics Data System (ADS)

Barton, Phillip Thomas

-temperature synchrotron X-ray diffraction reveal a magnetostructural transition and capacitance measurements show evidence for magnetodielectric behavior. The above work uncovered a Co10Ge3O16 phase that had a known structure but whose physical properties were largely uncharacterized. This project examined its metamagnetic properties using detailed magnetometry experiments. Upon the application of a magnetic field, this material goes through a first-order phase transition from a noncollinear antiferromagnet to an unknown ferrimagnetic state. Lastly, this thesis explored the chemical dilution of magnetism in some perovskite and delafossite solid solutions. In the perovskite structure, compositions intermediate to the endmembers SrRuO3, a ferromagnetic metal, and LaRhO3, a diamagnetic semiconductor, were investigated. While the magnetism of this system is poised between localized and itinerant behavior, a compositionally-driven metal to insulator transition, revealed by electrical resistivity measurements, did not strongly impact the magnetic properties. Instead, both octahedral tilting and magnetic dilution had strong effects, and comparison of this characterization to Sr1-- x CaxRuO3 reinforces the important role of structural distortions in determining magnetic ground state. The final materials studied were of composition CuAl1-- xCrxO2 (0 < x < 1) in the delafossite structure. The primary interest was the geometric frustration of antiferromagnetism in CuCrO 2 and significant short-range correlations were observed above TN. The analysis found that reducing the number of degenerate states through Al substitution did not enhance magnetic ordering because of the weakening of magnetic exchange.

Multi-band transit observations of the TrES-2b exoplanet

NASA Astrophysics Data System (ADS)

Mislis, D.; Schröter, S.; Schmitt, J. H. M. M.; Cordes, O.; Reif, K.

2010-02-01

We present a new data set of transit observations of the TrES-2b exoplanet taken in spring 2009, using the 1.2 m Oskar-Lühning telescope (OLT) of Hamburg Observatory and the 2.2 m telescope at Calar Alto Observatory using BUSCA (Bonn University Simultaneous CAmera). Both the new OLT data, taken with the same instrumental setup as our data taken in 2008, as well as the simultaneously recorded multicolor BUSCA data confirm the low inclination values reported previously, and in fact suggest that the TrES-2b exoplanet has already passed the first inclination threshold (imin,1 = 83.417°) and is not eclipsing the full stellar surface any longer. Using the multi-band BUSCA data we demonstrate that the multicolor light curves can be consistently fitted with a given set of limb darkening coefficients without the need to adjust these coefficients, and further, we can demonstrate that wavelength dependent stellar radius changes must be small as expected from theory. Our new observations provide further evidence for a change of the orbit inclination of the transiting extrasolar planet TrES-2b reported previously. We examine in detail possible causes for this inclination change and argue that the observed change should be interpreted as nodal regression. While the assumption of an oblate host star requires an unreasonably large second harmonic coefficient, the existence of a third body in the form of an additional planet would provide a very natural explanation for the observed secular orbit change. Given the lack of clearly observed short-term variations of transit timing and our observed secular nodal regression rate, we predict a period between approximately 50 and 100 days for a putative perturbing planet of Jovian mass. Such an object should be detectable with present-day radial velocity (RV) techniques, but would escape detection through transit timing variations. Photometric transit data are only available in electronic form at the CDS via anonymous ftp to cdsarc

The effects of shock wave compaction on the transition temperatures of A15 structure superconductors

NASA Technical Reports Server (NTRS)

Otto, G. H.

1974-01-01

Several superconductors with the A15 structure exhibit a positive pressure coefficient, indicating that their transition temperatures increase with applied pressure. Powders of the composition Nb3Al, Nb3Ge, Nb3(Al0.75Ge0.25), and V3Si were compacted by explosive shock waves. The superconducting properties of these materials were measured before and after compaction and it was found that regardless of the sign of the pressure coefficient, the transition temperature is always lowered. The decrease in transition temperature is associated with a decrease in the particle diameter. The shock wave passage through a 3Nb:1Ge powder mixture leads to the formation of at least one compound (probably Nb5Ge3). However, the formation of the A15 compound Nb3Ge is not observed. Elemental niobium powder can be compacted by converging shock waves close to the expected value of the bulk density. Under special circumstances a partial remelting in the center of the sample is observed.

Dual structural transition in small nanoparticles of Cu-Au alloy

NASA Astrophysics Data System (ADS)

Gafner, Yuri; Gafner, Svetlana; Redel, Larisa; Zamulin, Ivan

2018-02-01

Cu-Au alloy nanoparticles are known to be widely used in the catalysis of various chemical reactions as it was experimentally defined that in many cases the partial substitution of copper with gold increases catalytic activity. However, providing the reaction capacity of alloy nanoparticles the surface electronic structure strongly depends on their atomic ordering. Therefore, to theoretically determine catalytic properties, one needs to use a most real structural model complying with Cu-Au nanoparticles under various external influences. So, thermal stability limits were studied for the initial L12 phase in Cu3Au nanoalloy clusters up to 8.0 nm and Cu-Au clusters up to 3.0 nm at various degrees of Au atom concentration, with molecular dynamics method using a modified tight-binding TB-SMA potential. Dual structural transition L12 → FCC and further FCC → Ih is shown to be possible under the thermal factor in Cu3Au and Cu-Au clusters with the diameter up to 3.0 nm. The temperature of the structural transition FCC → Ih is established to decrease for small particles of Cu-Au alloy under the increase of Au atom concentration. For clusters with this structural transition, the melting point is found to be a linear increasing function of concentration, and for clusters without FCC → Ih structural transition, the melting point is a linear decreasing function of Au content. Thus, the article shows that doping Cu nanoclusters with Au atoms allows to control the forming structure as well as the melting point.

Size-dependent structural transformations of hematite nanoparticles. 1. Phase transition.

PubMed

Chernyshova, I V; Hochella, M F; Madden, A S

2007-04-14

Using Fourier Transform InfraRed (FTIR) spectroscopy, Raman spectroscopy, X-ray diffraction (XRD), and Transmission Electron Microscopy (TEM), we characterize the structure and/or morphology of hematite (alpha-Fe(2)O(3)) particles with sizes of 7, 18, 39 and 120 nm. It is found that these nanoparticles possess maghemite (gamma-Fe(2)O(3))-like defects in the near surface regions, to which a vibrational mode at 690 cm(-1), active both in FTIR and Raman spectra, is assigned. The fraction of the maghemite-like defects and the net lattice disorder are inversely related to the particle size. However, the effect is opposite for nanoparticles grown by sintering of smaller hematite precursors under conditions when the formation of a uniform hematite-like structure throughout the aggregate is restricted by kinetic issues. This means that not only particle size but also the growth kinetics determines the structure of the nanoparticles. The observed structural changes are interpreted as size-induced alpha-Fe(2)O(3)<-->gamma-Fe(2)O(3) phase transitions. We develop a general model that considers spinel defects and absorbed/adsorbed species (in our case, hydroxyls) as dominant controls on structural changes with particle size in hematite nanoparticles, including solid-state phase transitions. These changes are represented by trajectories in a phase diagram built in three phase coordinates-concentrations of spinel defects, absorbed impurities, and adsorbed species. The critical size for the onset of the alpha-->gamma phase transition depends on the particle environment, and for the dry particles used in this study is about 40 nm. The model supports the existence of intermediate phases (protohematite and hydrohematite) during dehydration of goethite. We also demonstrate that the hematite structure is significantly less defective when the nanoparticles are immersed in water or KBr matrix, which is explained by the effects of the electrochemical double layer and increased rigidity of

Revealing Stellar Surface Structure Behind Transiting Exoplanets

NASA Astrophysics Data System (ADS)

Dravins, Dainis

2018-04-01

During exoplanet transits, successive stellar surface portions become hidden and differential spectroscopy between various transit phases provide spectra of small surface segments temporarily hidden behind the planet. Line profile changes across the stellar disk offer diagnostics for hydrodynamic modeling, while exoplanet analyses require stellar background spectra to be known along the transit path. Since even giant planets cover only a small fraction of any main-sequence star, very precise observations are required, as well as averaging over numerous spectral lines with similar parameters. Spatially resolved Fe I line profiles across stellar disks have now been retrieved for HD209458 (G0V) and HD189733A (K1V), using data from the UVES and HARPS spectrometers. Free from rotational broadening, spatially resolved profiles are narrower and deeper than in integrated starlight. During transit, the profiles shift towards longer wavelengths, illustrating both stellar rotation at the latitude of transit and the prograde orbital motion of the exoplanets. This method will soon become applicable to more stars, once additional bright exoplanet hosts have been found.

Chromospheric counterparts of solar transition region unresolved fine structure loops

NASA Astrophysics Data System (ADS)

Pereira, Tiago M. D.; Rouppe van der Voort, Luc; Hansteen, Viggo H.; De Pontieu, Bart

2018-04-01

Low-lying loops have been discovered at the solar limb in transition region temperatures by the Interface Region Imaging Spectrograph (IRIS). They do not appear to reach coronal temperatures, and it has been suggested that they are the long-predicted unresolved fine structures (UFS). These loops are dynamic and believed to be visible during both heating and cooling phases. Making use of coordinated observations between IRIS and the Swedish 1-m Solar Telescope, we study how these loops impact the solar chromosphere. We show for the first time that there is indeed a chromospheric signal of these loops, seen mostly in the form of strong Doppler shifts and a conspicuous lack of chromospheric heating. In addition, we find that several instances have a inverse Y-shaped jet just above the loop, suggesting that magnetic reconnection is driving these events. Our observations add several puzzling details to the current knowledge of these newly discovered structures; this new information must be considered in theoretical models. Two movies associated to Fig. 1 are available at http://https://www.aanda.org

Direct observation of oxygen vacancy-driven structural and resistive phase transitions in La2/3Sr1/3MnO3

NASA Astrophysics Data System (ADS)

Yao, Lide; Inkinen, Sampo; van Dijken, Sebastiaan

2017-02-01

Resistive switching in transition metal oxides involves intricate physical and chemical behaviours with potential for non-volatile memory and memristive devices. Although oxygen vacancy migration is known to play a crucial role in resistive switching of oxides, an in-depth understanding of oxygen vacancy-driven effects requires direct imaging of atomic-scale dynamic processes and their real-time impact on resistance changes. Here we use in situ transmission electron microscopy to demonstrate reversible switching between three resistance states in epitaxial La2/3Sr1/3MnO3 films. Simultaneous high-resolution imaging and resistance probing indicate that the switching events are caused by the formation of uniform structural phases. Reversible horizontal migration of oxygen vacancies within the manganite film, driven by combined effects of Joule heating and bias voltage, predominantly triggers the structural and resistive transitions. Our findings open prospects for ionotronic devices based on dynamic control of physical properties in complex oxide nanostructures.

Chain Breakage in the Supercooled Liquid - Liquid Transition and Re-entry of the λ-transition in Sulfur.

PubMed

Zhang, Linji; Ren, Yang; Liu, Xiuru; Han, Fei; Evans-Lutterodt, Kenneth; Wang, Hongyan; He, Yali; Wang, Junlong; Zhao, Yong; Yang, Wenge

2018-03-14

Amorphous sulfur was prepared by rapid compression of liquid sulfur at temperatures above the λ-transition for to preserve the high-temperature liquid structure. We conducted synchrotron high-energy X-ray diffraction and Raman spectroscopy to diagnose the structural evolution of amorphous sulfur from room temperature to post-λ-transition temperature. Discontinuous changes of the first and second peaks in atomic pair-distribution-function, g(r), were observed during the transition from amorphous to liquid sulfur. The average first-neighbor coordination numbers showed an abrupt drop from 1.92 to 1.81. The evolution of the chain length clearly shows that the transition was accompanied by polymeric chains breaking. Furthermore, a re-entry of the λ-transition structure was involved in the heating process. The amorphous sulfur, which inherits the post-λ-transition structure from its parent melts, transformed to the pre-λ-transition liquid structure at around 391 K. Upon further heating, the pre-λ-transition liquid transformed to a post-λ-transition structure through the well-known λ-transition process. This discovery offers a new perspective on amorphous sulfur's structural inheritance from its parent liquid and has implications for understanding the structure, evolution and properties of amorphous sulfur and its liquids.

Structural and magnetic phase transitions in gadolinium under high pressures and low temperatures

DOE PAGES

Samudrala, Gopi K.; Tsoi, Georgiy M.; Weir, Samuel T.; ...

2014-11-07

High pressure structural transition studies have been carried out on rare earth metal gadolinium in a diamond anvil cell at room temperature to 169 GPa. Gadolinium has been compressed to 38% of its initial volume at this pressure. With increasing pressure, a crystal structure sequence of hcp → Smtype→ dhcp → fcc → dfcc → monoclinic has been observed in our studies on gadolinium. The measured equation of state of gadolinium is presented to 169 GPa at ambient temperature. Magnetic ordering temperature of gadolinium has been studied using designer diamond anvils to a pressure of 25 GP and a temperaturemore » of 10 K. The magnetic ordering temperature has been determined from the four-point electrical resistivity measurements carried out on gadolinium. Furthermore, our experiments show that the magnetic transition temperature decreases with increasing pressure to 19 GPa and then increases when gadolinium is subjected to higher pressures.« less

Structural and magnetic phase transitions in gadolinium under high pressures and low temperatures

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

Samudrala, Gopi K.; Tsoi, Georgiy M.; Weir, Samuel T.

High pressure structural transition studies have been carried out on rare earth metal gadolinium in a diamond anvil cell at room temperature to 169 GPa. Gadolinium has been compressed to 38% of its initial volume at this pressure. With increasing pressure, a crystal structure sequence of hcp → Smtype→ dhcp → fcc → dfcc → monoclinic has been observed in our studies on gadolinium. The measured equation of state of gadolinium is presented to 169 GPa at ambient temperature. Magnetic ordering temperature of gadolinium has been studied using designer diamond anvils to a pressure of 25 GP and a temperaturemore » of 10 K. The magnetic ordering temperature has been determined from the four-point electrical resistivity measurements carried out on gadolinium. Furthermore, our experiments show that the magnetic transition temperature decreases with increasing pressure to 19 GPa and then increases when gadolinium is subjected to higher pressures.« less

Structural and magnetic phase transitions in gadolinium under high pressures and low temperatures

NASA Astrophysics Data System (ADS)

Samudrala, Gopi K.; Tsoi, Georgiy M.; Weir, Samuel T.; Vohra, Yogesh K.

2014-10-01

High pressure structural transition studies have been carried out on rare earth metal gadolinium in a diamond anvil cell at room temperature to 169 GPa. Gadolinium has been compressed to 38% of its initial volume at this pressure. With increasing pressure, a crystal structure sequence of hcp → Sm-type → dhcp → fcc → dfcc → monoclinic has been observed in our studies on gadolinium. The measured equation of state of gadolinium is presented to 169 GPa at ambient temperature. Magnetic ordering temperature of gadolinium has been studied using designer diamond anvils to a pressure of 25 GPa and a temperature of 10 K. The magnetic ordering temperature has been determined from the four-point electrical resistivity measurements carried out on gadolinium. Our experiments show that the magnetic transition temperature decreases with increasing pressure to 19 GPa and then increases when gadolinium is subjected to higher pressures.

Probing Photoinduced Structural Phase Transitions by Fast or Ultra-Fast Time-Resolved X-Ray Diffraction

NASA Astrophysics Data System (ADS)

Cailleau, Hervé Collet, Eric; Buron-Le Cointe, Marylise; Lemée-Cailleau, Marie-Hélène Koshihara, Shin-Ya

A new frontier in the field of structural science is the emergence of the fast and ultra-fast X-ray science. Recent developments in time-resolved X-ray diffraction promise direct access to the dynamics of electronic, atomic and molecular motions in condensed matter triggered by a pulsed laser irradiation, i.e. to record "molecular movies" during the transformation of matter initiated by light pulse. These laser pump and X-ray probe techniques now provide an outstanding opportunity for the direct observation of a photoinduced structural phase transition as it takes place. The use of X-ray short-pulse of about 100ps around third-generation synchrotron sources allows structural investigations of fast photoinduced processes. Other new X-ray sources, such as laser-produced plasma ones, generate ultra-short pulses down to 100 fs. This opens the way to femtosecond X-ray crystallography, but with rather low X-ray intensities and more limited experimental possibilities at present. However this new ultra-fast science rapidly progresses around these sources and new large-scale projects exist. It is the aim of this contribution to overview the state of art and the perspectives of fast and ultra-fast X-ray scattering techniques to study photoinduced phase transitions (here, the word ultra-fast is used for sub-picosecond time resolution). In particular we would like to largely present the contribution of crystallographic methods in comparison with optical methods, such as pump-probe reflectivity measurements, the reader being not necessary familiar with X-ray scattering. Thus we want to present which type of physical information can be obtained from the positions of the Bragg peaks, their intensity and their shape, as well as from the diffuse scattering beyond Bragg peaks. An important physical feature is to take into consideration the difference in nature between a photoinduced phase transition and conventional homogeneous photoinduced chemical or biochemical processes where

Multi-band, multi-epoch observations of the transiting warm Jupiter WASP-80b

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

Fukui, Akihiko; Kuroda, Daisuke; Kawashima, Yui

WASP-80b is a warm Jupiter transiting a bright late-K/early-M dwarf, providing a good opportunity to extend the atmospheric study of hot Jupiters toward the lower temperature regime. We report multi-band, multi-epoch transit observations of WASP-80b by using three ground-based telescopes covering from optical (g', R{sub c}, and I{sub c} bands) to near-infrared (NIR; J, H, and K{sub s} bands) wavelengths. We observe 5 primary transits, each in 3 or 4 different bands simultaneously, obtaining 17 independent transit light curves. Combining them with results from previous works, we find that the observed transmission spectrum is largely consistent with both a solarmore » abundance and thick cloud atmospheric models at a 1.7σ discrepancy level. On the other hand, we find a marginal spectral rise in the optical region compared to the NIR region at the 2.9σ level, which possibly indicates the existence of haze in the atmosphere. We simulate theoretical transmission spectra for a solar abundance but hazy atmosphere, finding that a model with equilibrium temperature of 600 K can explain the observed data well, having a discrepancy level of 1.0σ. We also search for transit timing variations, but find no timing excess larger than 50 s from a linear ephemeris. In addition, we conduct 43 day long photometric monitoring of the host star in the optical bands, finding no significant variation in the stellar brightness. Combined with the fact that no spot-crossing event is observed in the five transits, our results confirm previous findings that the host star appears quiet for spot activities, despite the indications of strong chromospheric activities.« less

Structural signal of a dynamic glass transition

NASA Astrophysics Data System (ADS)

Chattopadhyay, Sudeshna; Uysal, Ahmet; Stripe, Benjamin; Evmenenko, Guennadi; Dutta, Pulak; Ehrlich, Steven; Karapetrova, Evguenia A.

2010-03-01

Conventional wisdom states that there is no significant difference between the static structures of the glass and liquid states of a given material. Using x-ray reflectivity, we have studied pentaphenyl trimethyl trisiloxane, an isotropic liquid at room temperature with a dynamic glass transition at 224K. Surface density oscillations (surface layers) develop below 285K, similar to those seen in other metallic and dielectric liquids and in computer simulations [1]. Upon cooling further, there is a sharp increase in the penetration of the surface layers into the bulk material, i.e. an apparently discontinuous change in the static structure, exactly at the glass transition (224K) [2]. [4pt] [1]. e.g. O. M. Magnussen et al., PRL 74, 4444 (1995); H. Mo et al. PRL 96, 096107 (2006); E. Chac'on et al., PRL 87, 166101 (2001) [0pt] [2] S. Chattopadhyay et al, PRL 103, 175701 (2009)

Mantle transition zone structure beneath India and Western China from migration of PP and SS precursors

NASA Astrophysics Data System (ADS)

Lessing, Stephan; Thomas, Christine; Rost, Sebastian; Cobden, Laura; Dobson, David P.

2014-04-01

We investigate the seismic structure of the upper-mantle and mantle transition zone beneath India and Western China using PP and SS underside reflections off seismic discontinuities, which arrive as precursors to the PP and SS arrival. We use high-resolution array seismic techniques to identify precursory energy and to map lateral variations of discontinuity depths. We find deep reflections off the 410 km discontinuity (P410P and S410S) beneath Tibet, Western China and India at depths of 410-440 km and elevated underside reflections of the 410 km discontinuity at 370-390 km depth beneath the Tien Shan region and Eastern Himalayas. These reflections likely correspond to the olivine to wadsleyite phase transition. The 410 km discontinuity appears to deepen in Central and Northern Tibet. We also find reflections off the 660 km discontinuity beneath Northern China at depths between 660 and 700 km (P660P and S660S) which could be attributed to the mineral transformation of ringwoodite to magnesiowuestite and perovskite. These observations could be consistent with the presence of cold material in the middle and lower part of the mantle transition zone in this region. We also find a deeper reflector between 700 and 740 km depth beneath Tibet which cannot be explained by a depressed 660 km discontinuity. This structure could, however, be explained by the segregation of oceanic crust and the formation of a neutrally buoyant garnet-rich layer beneath the mantle transition zone, due to subduction of oceanic crust of the Tethys Ocean. For several combinations of sources and receivers we do not detect arrivals of P660P and S660S although similar combinations of sources and receivers give well-developed P660P and S660S arrivals. Our thermodynamic modelling of seismic structure for a range of compositions and mantle geotherms shows that non-observations of P660P and S660S arrivals could be caused by the dependence of underside reflection coefficients on the incidence angle of the

First principles study of structural and magnetic properties of transition metal nitrides TMN (TM = Cr, Mn)

NASA Astrophysics Data System (ADS)

Rajeswarapalanichamy, R.; Amudhavalli, A.; Manikandan, M.; Kavitha, M.; Iyakutti, K.

2017-09-01

The structural stability of chromium nitride (CrN) and manganese nitride (MnN) is investigated among four different structures, namely, NaCl (Fm3m), zinc blende (F4-3m), orthorhombic (Pnma) and tetragonal (I4/mmm). It is found that the most stable phase is the zinc blende phase for CrN and MnN. The structural phase transition from zinc blende to orthorhombic phase is predicted at high pressure. At normal pressure, CrN and MnN are found to be antiferromagnetic. As the pressure is increased, antiferromagnetic-to-nonmagnetic phase transition is observed at the pressures of 169.5 GPa in CrN and 206 GPa in MnN. The elastic constants obey the Born-Huang criteria, suggesting that they are mechanically stable. The calculated B/G values indicate that CrN and MnN are ductile in nature.

Tapir: A web interface for transit/eclipse observability

NASA Astrophysics Data System (ADS)

Jensen, Eric

2013-06-01

Tapir is a set of tools, written in Perl, that provides a web interface for showing the observability of periodic astronomical events, such as exoplanet transits or eclipsing binaries. The package provides tools for creating finding charts for each target and airmass plots for each event. The code can access target lists that are stored on-line in a Google spreadsheet or in a local text file.

Structural phase transition at high temperatures in solid molecular hydrogen and deuterium

NASA Astrophysics Data System (ADS)

Cui, T.; Takada, Y.; Cui, Q.; Ma, Y.; Zou, G.

2001-07-01

We study the effect of temperature up to 1000 K on the structure of dense molecular para-hydrogen (p-H2) and ortho-deuterium (o-D2), using the path-integral Monte Carlo method. We find a structural phase transition from orientationally disordered hexagonal close packed (hcp) to an orthorhombic structure of Cmca symmetry before melting. The transition is basically induced by thermal fluctuations, but quantum fluctuations of protons (deuterons) are important in determining the transition temperature through effectively hardening the intermolecular interaction. We estimate the phase line between hcp and Cmca phases as well as the melting line of the Cmca solid.

Skill of ship-following large-eddy simulations in reproducing MAGIC observations across the northeast Pacific stratocumulus to cumulus transition region

DOE PAGES

McGibbon, J.; Bretherton, C. S.

2017-03-17

During the Marine ARM GPCI Investigation of Clouds (MAGIC) in October 2011 to September 2012, a container ship making periodic cruises between Los Angeles, CA, and Honolulu, HI, was instrumented with surface meteorological, aerosol and radiation instruments, a cloud radar and ceilometer, and radiosondes. Here large-eddy simulation (LES) is performed in a ship-following frame of reference for 13 four day transects from the MAGIC field campaign. The goal is to assess if LES can skillfully simulate the broad range of observed cloud characteristics and boundary layer structure across the subtropical stratocumulus to cumulus transition region sampled during different seasons andmore » meteorological conditions. Results from Leg 15A, which sampled a particularly well-defined stratocumulus to cumulus transition, demonstrate the approach. The LES reproduces the observed timing of decoupling and transition from stratocumulus to cumulus and matches the observed evolution of boundary layer structure, cloud fraction, liquid water path, and precipitation statistics remarkably well. Considering the simulations of all 13 cruises, the LES skillfully simulates the mean diurnal variation of key measured quantities, including liquid water path (LWP), cloud fraction, measures of decoupling, and cloud radar-derived precipitation. The daily mean quantities are well represented, and daily mean LWP and cloud fraction show the expected correlation with estimated inversion strength. There is a –0.6 K low bias in LES near-surface air temperature that results in a high bias of 5.6 W m –2 in sensible heat flux (SHF). Altogether, these results build confidence in the ability of LES to represent the northeast Pacific stratocumulus to trade cumulus transition region.« less

Observed microphysical changes in Arctic mixed-phase clouds when transitioning from sea-ice to open ocean

NASA Astrophysics Data System (ADS)

Young, Gillian; Jones, Hazel M.; Crosier, Jonathan; Bower, Keith N.; Darbyshire, Eoghan; Taylor, Jonathan W.; Liu, Dantong; Allan, James D.; Williams, Paul I.; Gallagher, Martin W.; Choularton, Thomas W.

2016-04-01

The Arctic sea-ice is intricately coupled to the atmosphere[1]. The decreasing sea-ice extent with the changing climate raises questions about how Arctic cloud structure will respond. Any effort to answer these questions is hindered by the scarcity of atmospheric observations in this region. Comprehensive cloud and aerosol measurements could allow for an improved understanding of the relationship between surface conditions and cloud structure; knowledge which could be key in validating weather model forecasts. Previous studies[2] have shown via remote sensing that cloudiness increases over the marginal ice zone (MIZ) and ocean with comparison to the sea-ice; however, to our knowledge, detailed in-situ data of this transition have not been previously presented. In 2013, the Aerosol-Cloud Coupling and Climate Interactions in the Arctic (ACCACIA) campaign was carried out in the vicinity of Svalbard, Norway to collect in-situ observations of the Arctic atmosphere and investigate this issue. Fitted with a suite of remote sensing, cloud and aerosol instrumentation, the FAAM BAe-146 aircraft was used during the spring segment of the campaign (Mar-Apr 2013). One case study (23rd Mar 2013) produced excellent coverage of the atmospheric changes when transitioning from sea-ice, through the MIZ, to the open ocean. Clear microphysical changes were observed, with the cloud liquid-water content increasing by almost four times over the transition. Cloud base, depth and droplet number also increased, whilst ice number concentrations decreased slightly. The surface warmed by ~13 K from sea-ice to ocean, with minor differences in aerosol particle number (of sizes corresponding to Cloud Condensation Nuclei or Ice Nucleating Particles) observed, suggesting that the primary driver of these microphysical changes was the increased heat fluxes and induced turbulence from the warm ocean surface as expected. References: [1] Kapsch, M.L., Graversen, R.G. and Tjernström, M. Springtime

Studies on phase transition temperature of rare earth niobates Ln3NbO7 (Ln = Pr, Sm, Eu) with orthorhombic fluorite-related structure

NASA Astrophysics Data System (ADS)

Hinatsu, Yukio; Doi, Yoshihiro

2017-06-01

The phase transition of ternary rare earth niobates Ln3NbO7 (Ln = Pr, Sm, Eu) was investigated by the measurements of high-temperature and low-temperature X-ray diffraction, differential scanning calorimetry (DSC) and differential thermal analysis (DTA). These compounds crystallize in an orthorhombic superstructure derived from the structure of cubic fluorite (space group Pnma for Ln = Pr; C2221 for Ln = Sm, Eu). Sm3NbO7 undergoes the phase transition when the temperature is increased through ca. 1080 K and above the transition temperature, its structure is well described with space group Pnma. For Eu3NbO7, the phase transition was not observed up to 1273 K Pr3NbO7 indicates the phase transition when the temperature is increased through ca. 370 K. The change of the phase transition temperature against the Ln ionic radius for Ln3NbO7 is quite different from those for Ln3MO7 (M = Mo, Ru, Re, Os, or Ir), i.e., no systematic relationship between the phase transition temperature and the Ln ionic radius has been observed for Ln3NbO7 compounds.

Resolved Observations of Transition Disks

NASA Astrophysics Data System (ADS)

Casassus, Simon

2016-04-01

Resolved observations are bringing new constraints on the origin of radial gaps in protoplanetary disks. The kinematics, sampled in detail in one case-study, are indicative of non-Keplerian flows, corresponding to warped structures and accretion which may both play a role in the development of cavities. Disk asymmetries seen in the radio continuum are being interpreted in the context of dust segregation via aerodynamic trapping. We summarise recent observational progress, and describe prospects for improvements in the near term.

Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.

PubMed

Zakharov, Boris A; Michalchuk, Adam A L; Morrison, Carole A; Boldyreva, Elena V

2018-03-28

The thermosalient effect (crystal jumping on heating) attracts much attention as both an intriguing academic phenomenon and in relation to its potential for the development of molecular actuators but its mechanism remains unclear. 1,2,4,5-Tetrabromobenzene (TBB) is one of the most extensively studied thermosalient compounds that has been shown previously to undergo a phase transition on heating, accompanied by crystal jumping and cracking. The difference in the crystal structures and intermolecular interaction energies of the low- and high-temperature phases is, however, too small to account for the large stress that arises over the course of the transformation. The energy is released spontaneously, and crystals jump across distances that exceed the crystal size by orders of magnitude. In the present work, the anisotropy of lattice strain is followed across the phase transition by single-crystal X-ray diffraction, focusing on the structural evolution from 273 to 343 K. A pronounced lattice softening is observed close to the transition point, with the structure becoming more rigid immediately after the phase transition. The diffraction studies are further supported by theoretical analysis of pairwise intermolecular energies and zone-centre lattice vibrations. Only three modes are found to monotonically soften up to the phase transition, with complex behaviour exhibited by the remaining lattice modes. The thermosalient effect is delayed with respect to the structural transformation itself. This can originate from the martensitic mechanism of the transformation, and the accumulation of stress associated with vibrational switching across the phase transition. The finding of this study sheds more light on the nature of the thermosalient effect in 1,2,4,5-tetrabromobenzene and can be applicable also to other thermosalient compounds.

A phase transition in energy-filtered RNA secondary structures.

PubMed

Han, Hillary S W; Reidys, Christian M

2012-10-01

In this article we study the effect of energy parameters on minimum free energy (mfe) RNA secondary structures. Employing a simplified combinatorial energy model that is only dependent on the diagram representation and is not sequence-specific, we prove the following dichotomy result. Mfe structures derived via the Turner energy parameters contain only finitely many complex irreducible substructures, and just minor parameter changes produce a class of mfe structures that contain a large number of small irreducibles. We localize the exact point at which the distribution of irreducibles experiences this phase transition from a discrete limit to a central limit distribution and, subsequently, put our result into the context of quantifying the effect of sparsification of the folding of these respective mfe structures. We show that the sparsification of realistic mfe structures leads to a constant time and space reduction, and that the sparsification of the folding of structures with modified parameters leads to a linear time and space reduction. We, furthermore, identify the limit distribution at the phase transition as a Rayleigh distribution.

Simultaneous infrared and optical observations of the transiting debris cloud around WD 1145+017

NASA Astrophysics Data System (ADS)

Zhou, G.; Kedziora-Chudczer, L.; Bailey, J.; Marshall, J. P.; Bayliss, D. D. R.; Stockdale, C.; Nelson, P.; Tan, T. G.; Rodriguez, J. E.; Tinney, C. G.; Dragomir, D.; Colon, K.; Shporer, A.; Bento, J.; Sefako, R.; Horne, K.; Cochran, W.

2016-12-01

We present multiwavelength photometric monitoring of WD 1145+017, a white dwarf exhibiting periodic dimming events interpreted to be the transits of orbiting, disintegrating planetesimals. Our observations include the first set of near-infrared light curves for the object, obtained on multiple nights over the span of 1 month, and recorded multiple transit events with depths varying between ˜20 and 50 per cent. Simultaneous near-infrared and optical observations of the deepest and longest duration transit event were obtained on two epochs with the Anglo-Australian Telescope and three optical facilities, over the wavelength range of 0.5-1.2 μm. These observations revealed no measurable difference in transit depths for multiple photometric pass bands, allowing us to place a 2σ lower limit of 0.8 μm on the grain size in the putative transiting debris cloud. This conclusion is consistent with the spectral energy distribution of the system, which can be fit with an optically thin debris disc with minimum particle sizes of 10^{+5}_{-3} μm.

Computer simulations of structural transitions in large ferrofluid aggregates

NASA Astrophysics Data System (ADS)

Yoon, Mina; Tomanek, David

2003-03-01

We have developed a quaternion molecular dynamics formalism to study structural transitions in systems of ferrofluid particles in colloidal suspensions. Our approach takes advantage of the viscous damping provided by the surrounding liquid and enables us to study the time evolution of these systems over milli-second time periods as a function of the number of particles, initial geometry, and an externally applied magnetic field. Our computer simulations for aggregates containing tens to hundreds of ferrofluid particles suggest that these systems relax to the global optimum structure in a step-wise manner. During the relaxation process, the potential energy decreases by two mechanisms, which occur on different time scales. Short time periods associated with structural relaxations within a given morphology are followed by much slower processes that generally lead to a simpler morphology. We discuss possible applications of these externally driven structural transitions for targeted medication delivery.

TRANSIT TIMING OBSERVATIONS FROM KEPLER. I. STATISTICAL ANALYSIS OF THE FIRST FOUR MONTHS

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

Ford, Eric B.; Rowe, Jason F.; Caldwell, Douglas A.

The architectures of multiple planet systems can provide valuable constraints on models of planet formation, including orbital migration, and excitation of orbital eccentricities and inclinations. NASA's Kepler mission has identified 1235 transiting planet candidates. The method of transit timing variations (TTVs) has already confirmed seven planets in two planetary systems. We perform a transit timing analysis of the Kepler planet candidates. We find that at least {approx}11% of planet candidates currently suitable for TTV analysis show evidence suggestive of TTVs, representing at least {approx}65 TTV candidates. In all cases, the time span of observations must increase for TTVs to providemore » strong constraints on planet masses and/or orbits, as expected based on N-body integrations of multiple transiting planet candidate systems (assuming circular and coplanar orbits). We find the fraction of planet candidates showing TTVs in this data set does not vary significantly with the number of transiting planet candidates per star, suggesting significant mutual inclinations and that many stars with a single transiting planet should host additional non-transiting planets. We anticipate that Kepler could confirm (or reject) at least {approx}12 systems with multiple transiting planet candidates via TTVs. Thus, TTVs will provide a powerful tool for confirming transiting planets and characterizing the orbital dynamics of low-mass planets. If Kepler observations were extended to at least seven years, then TTVs would provide much more precise constraints on the dynamics of systems with multiple transiting planets and would become sensitive to planets with orbital periods extending into the habitable zone of solar-type stars.« less

Pressure induced structural, electronic topological, and semiconductor to metal transition in AgBiSe2

NASA Astrophysics Data System (ADS)

Rajaji, V.; Malavi, Pallavi S.; Yamijala, Sharma S. R. K. C.; Sorb, Y. A.; Dutta, Utpal; Guin, Satya N.; Joseph, B.; Pati, Swapan K.; Karmakar, S.; Biswas, Kanishka; Narayana, Chandrabhas

2016-10-01

We report the effect of strong spin orbit coupling inducing electronic topological and semiconductor to metal transitions on the thermoelectric material AgBiSe2 at high pressures. The synchrotron X-ray diffraction and the Raman scattering measurement provide evidence for a pressure induced structural transition from hexagonal (α-AgBiSe2) to rhombohedral (β-AgBiSe2) at a relatively very low pressure of around 0.7 GPa. The sudden drop in the electrical resistivity and clear anomalous changes in the Raman line width of the A1g and Eg(1) modes around 2.8 GPa was observed suggesting a pressure induced electronic topological transition. On further increasing the pressure, anomalous pressure dependence of phonon (A1g and Eg(1)) frequencies and line widths along with the observed temperature dependent electrical resistivity show a pressure induced semiconductor to metal transition above 7.0 GPa in β-AgBiSe2. First principles theoretical calculations reveal that the metallic character of β-AgBiSe2 is induced mainly due to redistributions of the density of states (p orbitals of Bi and Se) near to the Fermi level. Based on its pressure induced multiple electronic transitions, we propose that AgBiSe2 is a potential candidate for the good thermoelectric performance and pressure switches at high pressure.

Electronic structure of carbon dioxide under pressure and insights into the molecular-to-nonmolecular transition

PubMed Central

Shieh, Sean R.; Jarrige, Ignace; Wu, Min; Hiraoka, Nozomu; Tse, John S.; Mi, Zhongying; Kaci, Linada; Jiang, Jian-Zhong; Cai, Yong Q.

2013-01-01

Knowledge of the high-pressure behavior of carbon dioxide (CO2), an important planetary material found in Venus, Earth, and Mars, is vital to the study of the evolution and dynamics of the planetary interiors as well as to the fundamental understanding of the C–O bonding and interaction between the molecules. Recent studies have revealed a number of crystalline polymorphs (CO2-I to -VII) and an amorphous phase under high pressure–temperature conditions. Nevertheless, the reported phase stability field and transition pressures at room temperature are poorly defined, especially for the amorphous phase. Here we shed light on the successive pressure-induced local structural changes and the molecular-to-nonmolecular transition of CO2 at room temperature by performing an in situ study of the local electronic structure using X-ray Raman scattering, aided by first-principle exciton calculations. We show that the transition from CO2-I to CO2-III was initiated at around 7.4 GPa, and completed at about 17 GPa. The present study also shows that at ∼37 GPa, molecular CO2 starts to polymerize to an extended structure with fourfold coordinated carbon and minor CO3 and CO-like species. The observed pressure is more than 10 GPa below previously reported. The disappearance of the minority species at 63(±3) GPa suggests that a previously unknown phase transition within the nonmolecular phase of CO2 has occurred. PMID:24167283

Experimental Evidence for a Structural-Dynamical Transition in Trajectory Space.

PubMed

Pinchaipat, Rattachai; Campo, Matteo; Turci, Francesco; Hallett, James E; Speck, Thomas; Royall, C Patrick

2017-07-14

Among the key insights into the glass transition has been the identification of a nonequilibrium phase transition in trajectory space which reveals phase coexistence between the normal supercooled liquid (active phase) and a glassy state (inactive phase). Here, we present evidence that such a transition occurs in experiments. In colloidal hard spheres, we find a non-Gaussian distribution of trajectories leaning towards those rich in locally favored structures (LFSs), associated with the emergence of slow dynamics. This we interpret as evidence for a nonequilibrium transition to an inactive LFS-rich phase. Reweighting trajectories reveals a first-order phase transition in trajectory space between a normal liquid and a LFS-rich phase. We also find evidence for a purely dynamical transition in trajectory space.

Possible observation of the Berezinskii-Kosterlitz-Thouless transition in boron-doped diamond films

NASA Astrophysics Data System (ADS)

Coleman, Christopher; Bhattacharyya, Somnath

2017-11-01

The occurrence of the Berezinskii-Kosterlitz-Thouless (BKT) transition is investigated in heavily boron-doped nanocrystalline diamond films through a combination of current-voltage and resistance measurements. We observe transport features suggesting a robust BKT transition along with transport features related to vortex pinning in nanocrystalline diamond films with smaller grain size. The vortex core energy determined through analysis of the resistance temperature curves was found to be anti-correlated to the BKT transition temperatures. It is also observed that the higher BKT temperature is related to an increased vortex-antivortex binding energy derived from the activated transport regions. Further, the magnetic field induced superconductor insulator transition shows the possibility of the charge glass state. The consequences of granularity such as localization and vortex pinning can lead to tuneable BKT temperatures and strongly affects the field induced insulating state.

Family Structure, Transitions and Psychiatric Disorders Among Puerto Rican Children

PubMed Central

Santesteban-Echarri, Olga; Eisenberg, Ruth E.; Bird, Hector R.; Canino, Glorisa J.; Duarte, Cristiane S.

2016-01-01

This paper examines whether family structure and its transitions are associated with internalizing and externalizing psychiatric disorders among Puerto Rican-origin children. It uses longitudinal data (three waves) from the Boricua Youth Study, which includes probability samples of children in the South Bronx (New York) and San Juan (Puerto Rico) (n = 2,142). We also examine factors which may explain how family structure and transitions may be related to child psychiatric disorders. Our results show that for both internalizing and externalizing disorders there were no significant differences between children of cohabiting (biological or step) parents or of single parents compared to children of married biological parents. In Puerto Rico only, transitioning once from a two-parent family to a single-parent family was related to child internalizing disorders. Family transitions were not associated with externalizing disorders at either site. Context may be an important factor shaping the risk that family dissolution is followed by an internalizing disorder among children. PMID:28713212

Structural Flexibility and Alloying in Ultrathin Transition-Metal Chalcogenide Nanowires

DOE PAGES

Lin, Junhao; Zhang, Yuyang; Zhou, Wu; ...

2016-01-18

Metallic transition-metal chalcogenide (TMC) nanowires are an important building block for 2D electronics that may be fabricated within semiconducting transition-metal dichalcogenide (TMDC) monolayers. Tuning the geometric structure and electronic properties of such nanowires is a promising way to pattern diverse functional channels for wiring multiple units inside a 2D electronic circuit. Nevertheless, few experimental investigations have been reported exploring the structural and compositional tunability of these nanowires, due to difficulties in manipulating the structure and chemical composition of an individual nanowire. Here, using a combination of scanning transmission electron microscopy (STEM) and density functional theory (DFT), we report that TMCmore » nanowires have substantial intrinsic structural flexibility and their chemical composition can be manipulated.« less

Re Doping in 2D Transition Metal Dichalcogenides as a New Route to Tailor Structural Phases and Induced Magnetism

DOE PAGES

Kochat, Vidya; Apte, Amey; Hachtel, Jordan A.; ...

2017-10-09

Alloying in 2D results in the development of new, diverse, and versatile systems with prospects in bandgap engineering, catalysis, and energy storage. Tailoring structural phase transitions using alloying is a novel idea with implications in designing all 2D device architecture as the structural phases in 2D materials such as transition metal dichalcogenides are correlated with electronic phases. In this paper, this study develops a new growth strategy employing chemical vapor deposition to grow monolayer 2D alloys of Re-doped MoSe 2 with show composition tunable structural phase variations. The compositions where the phase transition is observed agree well with the theoreticalmore » predictions for these 2D systems. Finally, it is also shown that in addition to the predicted new electronic phases, these systems also provide opportunities to study novel phenomena such as magnetism which broadens the range of their applications.« less

Triclinic-monoclinic-orthorhombic (T-M-O) structural transitions in phase diagram of FeVO4-CrVO4 solid solutions

NASA Astrophysics Data System (ADS)

Bera, Ganesh; Reddy, V. R.; Rambabu, P.; Mal, P.; Das, Pradip; Mohapatra, N.; Padmaja, G.; Turpu, G. R.

2017-09-01

Phase diagram of FeVO4-CrVO4 solid solutions pertinent with structural and magnetic phases is presented with unambiguous experimental evidences. Solid solutions Fe1-xCrxVO4 (0 ≤ x ≤ 1.0) were synthesized through the standard solid state route and studied by X-ray diffraction, scanning electron microscopy, energy dispersive spectra of X-rays, Raman spectroscopy, d.c. magnetization, and 57Fe Mössbauer spectroscopic studies. FeVO4 and CrVO4 were found to be in triclinic (P-1 space group) and orthorhombic structures (Cmcm space group), respectively. Cr incorporation into the FeVO4 lattice leads to the emergence of a new monoclinic phase dissimilar to the both end members of the solid solutions. In Fe1-xCrxVO4 up to x = 0.10, no discernible changes in the triclinic structure were found. A new structural monoclinic phase (C2/m space group) emerges within the triclinic phase at x = 0.125, and with the increase in Cr content, it gets stabilized with clear single phase signatures in the range of x = 0.175-0.25 as evidenced by the Rietveld analysis of the structures. Beyond x = 0.33, orthorhombic phase similar to CrVO4 (Cmcm space group) emerges and coexists with a monoclinic structure up to x = 0.85, which finally tends to stabilize in the range of x = 0.90-1.00. The Raman spectroscopic studies also confirm the structural transition. FeVO4 Raman spectra show the modes related to three nonequivalent V ions in the triclinic structure, where up to 42 Raman modes are observed in the present study. With the stabilization of structures having higher symmetry, the number of Raman modes decreases and the modes related to symmetry inequivalent sites collate into singular modes from the doublet structure. A systematic crossover from two magnetic transitions in FeVO4, at 21.5 K and 15.4 K to single magnetic transition in CrVO4, at 71 K (antiferromagnetic transition), is observed in magnetization studies. The intermediate solid solution with x = 0.15 shows two magnetic transitions

Raman signatures of inversion symmetry breaking and structural phase transition in type-II Weyl semimetal MoTe2.

PubMed

Zhang, Kenan; Bao, Changhua; Gu, Qiangqiang; Ren, Xiao; Zhang, Haoxiong; Deng, Ke; Wu, Yang; Li, Yuan; Feng, Ji; Zhou, Shuyun

2016-12-09

Transition metal dichalcogenide MoTe 2 is an important candidate for realizing the newly predicted type-II Weyl fermions, for which the breaking of the inversion symmetry is a prerequisite. Here we present direct spectroscopic evidence for the inversion symmetry breaking in the low-temperature phase of MoTe 2 by systematic Raman experiments and first-principles calculations. We identify five lattice vibrational modes that are Raman-active only in the low-temperature noncentrosymmetric structure. A hysteresis is also observed in the peak intensity of inversion symmetry-activated Raman modes, confirming a temperature-induced structural phase transition with a concomitant change in the inversion symmetry. Our results provide definitive evidence for the low-temperature noncentrosymmetric T d phase from vibrational spectroscopy, and suggest MoTe 2 as an ideal candidate for investigating the temperature-induced topological phase transition.

Raman signatures of inversion symmetry breaking and structural phase transition in type-II Weyl semimetal MoTe2

PubMed Central

Zhang, Kenan; Bao, Changhua; Gu, Qiangqiang; Ren, Xiao; Zhang, Haoxiong; Deng, Ke; Wu, Yang; Li, Yuan; Feng, Ji; Zhou, Shuyun

2016-01-01

Transition metal dichalcogenide MoTe2 is an important candidate for realizing the newly predicted type-II Weyl fermions, for which the breaking of the inversion symmetry is a prerequisite. Here we present direct spectroscopic evidence for the inversion symmetry breaking in the low-temperature phase of MoTe2 by systematic Raman experiments and first-principles calculations. We identify five lattice vibrational modes that are Raman-active only in the low-temperature noncentrosymmetric structure. A hysteresis is also observed in the peak intensity of inversion symmetry-activated Raman modes, confirming a temperature-induced structural phase transition with a concomitant change in the inversion symmetry. Our results provide definitive evidence for the low-temperature noncentrosymmetric Td phase from vibrational spectroscopy, and suggest MoTe2 as an ideal candidate for investigating the temperature-induced topological phase transition. PMID:27934874

Raman signatures of inversion symmetry breaking and structural phase transition in type-II Weyl semimetal MoTe2

NASA Astrophysics Data System (ADS)

Zhang, Kenan; Bao, Changhua; Gu, Qiangqiang; Ren, Xiao; Zhang, Haoxiong; Deng, Ke; Wu, Yang; Li, Yuan; Feng, Ji; Zhou, Shuyun

2016-12-01

Transition metal dichalcogenide MoTe2 is an important candidate for realizing the newly predicted type-II Weyl fermions, for which the breaking of the inversion symmetry is a prerequisite. Here we present direct spectroscopic evidence for the inversion symmetry breaking in the low-temperature phase of MoTe2 by systematic Raman experiments and first-principles calculations. We identify five lattice vibrational modes that are Raman-active only in the low-temperature noncentrosymmetric structure. A hysteresis is also observed in the peak intensity of inversion symmetry-activated Raman modes, confirming a temperature-induced structural phase transition with a concomitant change in the inversion symmetry. Our results provide definitive evidence for the low-temperature noncentrosymmetric Td phase from vibrational spectroscopy, and suggest MoTe2 as an ideal candidate for investigating the temperature-induced topological phase transition.

Stability-to-instability transition in the structure of large-scale networks

NASA Astrophysics Data System (ADS)

Hu, Dandan; Ronhovde, Peter; Nussinov, Zohar

2012-12-01

We examine phase transitions between the “easy,” “hard,” and “unsolvable” phases when attempting to identify structure in large complex networks (“community detection”) in the presence of disorder induced by network “noise” (spurious links that obscure structure), heat bath temperature T, and system size N. The partition of a graph into q optimally disjoint subgraphs or “communities” inherently requires Potts-type variables. In earlier work [Philos. Mag.1478-643510.1080/14786435.2011.616547 92, 406 (2012)], when examining power law and other networks (and general associated Potts models), we illustrated that transitions in the computational complexity of the community detection problem typically correspond to spin-glass-type transitions (and transitions to chaotic dynamics in mechanical analogs) at both high and low temperatures and/or noise. The computationally “hard” phase exhibits spin-glass type behavior including memory effects. The region over which the hard phase extends in the noise and temperature phase diagram decreases as N increases while holding the average number of nodes per community fixed. This suggests that in the thermodynamic limit a direct sharp transition may occur between the easy and unsolvable phases. When present, transitions at low temperature or low noise correspond to entropy driven (or “order by disorder”) annealing effects, wherein stability may initially increase as temperature or noise is increased before becoming unsolvable at sufficiently high temperature or noise. Additional transitions between contending viable solutions (such as those at different natural scales) are also possible. Identifying community structure via a dynamical approach where “chaotic-type” transitions were found earlier. The correspondence between the spin-glass-type complexity transitions and transitions into chaos in dynamical analogs might extend to other hard computational problems. In this work, we examine large

Structural Plasticity and Conformational Transitions of HIV Envelope Glycoprotein gp120

PubMed Central

Korkut, Anil; Hendrickson, Wayne A.

2012-01-01

HIV envelope glycoproteins undergo large-scale conformational changes as they interact with cellular receptors to cause the fusion of viral and cellular membranes that permits viral entry to infect targeted cells. Conformational dynamics in HIV gp120 are also important in masking conserved receptor epitopes from being detected for effective neutralization by the human immune system. Crystal structures of HIV gp120 and its complexes with receptors and antibody fragments provide high-resolution pictures of selected conformational states accessible to gp120. Here we describe systematic computational analyses of HIV gp120 plasticity in such complexes with CD4 binding fragments, CD4 mimetic proteins, and various antibody fragments. We used three computational approaches: an isotropic elastic network analysis of conformational plasticity, a full atomic normal mode analysis, and simulation of conformational transitions with our coarse-grained virtual atom molecular mechanics (VAMM) potential function. We observe collective sub-domain motions about hinge points that coordinate those motions, correlated local fluctuations at the interfacial cavity formed when gp120 binds to CD4, and concerted changes in structural elements that form at the CD4 interface during large-scale conformational transitions to the CD4-bound state from the deformed states of gp120 in certain antibody complexes. PMID:23300605

Body Temperature-Related Structural Transitions of Monotremal and Human Hemoglobin

PubMed Central

Digel, I.; Maggakis-Kelemen, Ch.; Zerlin, K. F.; Linder, Pt.; Kasischke, N.; Kayser, P.; Porst, D.; Temiz Artmann, A.; Artmann, G. M.

2006-01-01

In this study, temperature-related structural changes were investigated in human, duck-billed platypus (Ornithorhynchus anatinus, body temperature Tb = 31–33°C), and echidna (Tachyglossus aculeatus, body temperature Tb = 32–33°C) hemoglobin using circular dichroism spectroscopy and dynamic light scattering. The average hydrodynamic radius (Rh) and fractional (normalized) change in the ellipticity (Fobs) at 222 ± 2 nm of hemoglobin were measured. The temperature was varied stepwise from 25°C to 45°C. The existence of a structural transition of human hemoglobin at the critical temperature Tc between 36–37°C was previously shown by micropipette aspiration experiments, viscosimetry, and circular dichroism spectroscopy. Based on light-scattering measurements, this study proves the onset of molecular aggregation at Tc. In two different monotremal hemoglobins (echidna and platypus), the critical transition temperatures were found between 32–33°C, which are close to the species' body temperature Tb. The data suggest that the correlation of the structural transition's critical temperature Tc and the species' body temperature Tb is not mere coincidence but, instead, is a more widespread structural phenomenon possibly including many other proteins. PMID:16844747

Body temperature-related structural transitions of monotremal and human hemoglobin.

PubMed

Digel, I; Maggakis-Kelemen, Ch; Zerlin, K F; Linder, Pt; Kasischke, N; Kayser, P; Porst, D; Temiz Artmann, A; Artmann, G M

2006-10-15

In this study, temperature-related structural changes were investigated in human, duck-billed platypus (Ornithorhynchus anatinus, body temperature T(b) = 31-33 degrees C), and echidna (Tachyglossus aculeatus, body temperature T(b) = 32-33 degrees C) hemoglobin using circular dichroism spectroscopy and dynamic light scattering. The average hydrodynamic radius (R(h)) and fractional (normalized) change in the ellipticity (F(obs)) at 222 +/- 2 nm of hemoglobin were measured. The temperature was varied stepwise from 25 degrees C to 45 degrees C. The existence of a structural transition of human hemoglobin at the critical temperature T(c) between 36-37 degrees C was previously shown by micropipette aspiration experiments, viscosimetry, and circular dichroism spectroscopy. Based on light-scattering measurements, this study proves the onset of molecular aggregation at T(c). In two different monotremal hemoglobins (echidna and platypus), the critical transition temperatures were found between 32-33 degrees C, which are close to the species' body temperature T(b). The data suggest that the correlation of the structural transition's critical temperature T(c) and the species' body temperature T(b) is not mere coincidence but, instead, is a more widespread structural phenomenon possibly including many other proteins.

Study of distorted octahedral structure in 3d transition metal complexes using XAFS

NASA Astrophysics Data System (ADS)

Gaur, A.; Nitin Nair, N.; Shrivastava, B. D.; Das, B. K.; Chakrabortty, Monideepa; Jha, S. N.; Bhattacharyya, D.

2018-01-01

Distortion in octahedral structure of 3d transition metal complexes (Mn, Fe, Co, Ni, Cu, Zn) has been studied using XAFS showing divergent nature of Cu complex. EXAFS analysis showed elongated metal-oxygen bonds for Cu complex leading to more distorted structure. Derivative XANES spectrum at Cu K-edge exhibits splitting of main edge which is correlated to elongated Cu-O bond length. Using these coordination geometry around metal centers, theoretical XANES spectra have been generated and features observed have been correlated to the corresponding metals p-DOS. It has been shown that distorted octahedral field in Cu complex is responsible for splitting of p-DOS.

Electronic structure reconstruction across the antiferromagnetic transition in TaFe₁̣₂₃Te₃ spin ladder

DOE PAGES

Xu, Min; Wang, Li -Min; Peng, Rui; ...

2015-02-01

With angle-resolved photoemission spectroscopy, we studied the electronic structure of TaFe₁̣₂₃Te₃, a two-leg spin ladder compound with a novel antiferromagnetic ground state. Quasi-two-dimensional Fermi surface is observed, with sizable inter-ladder hopping. Moreover, instead of observing an energy gap at the Fermi surface in the antiferromagnetic state, we observed the shifts of various bands. Combining these observations with density-functional-theory calculations, we propose that the large scale reconstruction of the electronic structure, caused by the interactions between coexisting itinerant electrons and local moments, is most likely the driving force of the magnetic transition. Thus TaFe₁̣₂₃Te₃ serves as a simpler platform that containsmore » similar ingredients as the parent compounds of iron-based superconductors.« less

Intensity transitions in Cyg XR-1 observed at high energies from OSO 8

NASA Technical Reports Server (NTRS)

Dolan, J. F.; Crannell, C. J.; Dennis, B. R.; Frost, K. J.; Orwig, L. E.

1977-01-01

The observed transitions at energies above 20 keV show that the spectrum of Cyg XR-1 exhibits the pivoting effect during intensity transitions expected from two-temperature accretion disk models of the X-ray emitting region. Cyg XR-1 was observed with the high-energy X-ray spectrometer on board the OSO-8 satellite from November 11-19, 1975 and from October 27 to November 15, 1976 (excluding the period from November 1 to November 7, 1976).

Landau theory for magnetic and structural transitions in CeCo_0.85Fe_0.15Si.

PubMed

Carreras, William Gabriel; Correa, Víctor Félix; Sereni, Julian G; García, Daniel J; Cornaglia, Pablo S

2018-06-05

We present a phenomenological analysis of the magnetoelastic properties of CeCo_0.85Fe_0.15Si at temperatures close to the Néel transition temperature T_N. Using a Landau functional we provide a qualitative description of the thermal expansion, magnetostriction, magnetization and specific heat data. We show that the available experimental results [Journal of Physics: Condensed Matter <b>28</b> 346003 (2016)] are consistent with the presence of a structural transition at T_s≧ T_N and a strong magnetoelastic coupling. The magnetoelastic coupling presents a Janus-faced effect: while the structural transition is shifted to higher temperatures as the magnetic field is increased, the resulting striction at low temperatures decreases. The strong magnetoelastic coupling and the proximity of the structural transition to the onset temperature for magnetic fluctuations, suggest that the transition could be an analogue of the tetragonal to orthorhombic observed in Fe-based pcnictides. . © 2018 IOP Publishing Ltd.

Determination of hyperfine-induced transition rates from observations of a planetary nebula.

PubMed

Brage, Tomas; Judge, Philip G; Proffitt, Charles R

2002-12-31

Observations of the planetary nebula NGC3918 made with the STIS instrument on the Hubble Space Telescope reveal the first unambiguous detection of a hyperfine-induced transition 2s2p 3P(o)(0)-->2s2 1S0 in the berylliumlike emission line spectrum of N IV at 1487.89 A. A nebular model allows us to confirm a transition rate of 4x10(-4) sec(-1)+/-33% for this line. The measurement represents the first independent confirmation of the transition rate of hyperfine-induced lines in low ionization stages, and it provides support for the techniques used to compute these transitions for the determination of very low densities and isotope ratios.

Evidence for Abnormal H α Variability During Near-transit Observations of HD 189733 b

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

Cauley, P. Wilson; Redfield, Seth; Jensen, Adam G., E-mail: pcauley@wesleyan.edu

2017-04-01

Changes in levels of stellar activity can mimic absorption signatures in transmission spectra from circumplanetary material. Thus, it is critical to understand the frequency and magnitude of these changes in order to attribute any particular signal to the circumplanetary environment. We present short-cadence, high-resolution out-of-transit H α spectra for the hot Jupiter host HD 189733 in order to establish the frequency and magnitude of intrinsic stellar variations in the H α line core. We find that changes in the line core strength similar to those observed immediately pre- and post-transit in two independent data sets are uncommon. This suggests thatmore » the observed near-transit signatures are either due to absorption of circumplanetary material or they occur preferentially in time, very near planetary transits. In either case, the evidence for abnormal H α variability is strengthened, though the short-cadence out-of-transit data do not argue for circumplanetary absorption versus stellar activity caused by a star–planet interaction. Further out-of-transit monitoring at higher signal-to-noise would be useful to more strictly constrain the frequency of the near-transit changes in the H α line core.« less

Public Education and Outreach for Observing Solar Eclipses and Transits

NASA Astrophysics Data System (ADS)

Pasachoff, Jay M.

2015-08-01

The general public is often very interested in observing solar eclipses, with widespread attention from newspapers and other sources often available only days before the events. Recently, the 2012 eclipse's partial phases in Australia and the 2015 eclipse's partial phases throughout Europe as well as western Asia and northern Africa, were widely viewed. The 21 August 2017 eclipse, whose totality will sweep across the Continental United States from northwest to southeast, will have partial phases visible throughout the U.S., Canada, Mexico, Central America, and into South America. The 2019 and 2020 partial phases of total eclipses will be visible throughout South America, and partial phases from annular eclipses will be visible from other parts of the world. The 9 May 2016 transit of Mercury will be best visible from the Western Hemisphere, Europe, and Africa. Many myths and misunderstandings exist about the safety of observing partial phases, and it is our responsibility as astronomers and educators to transmit accurate information and to attempt the widest possible distribution of such information. The Working Group on Public Education at Eclipses and Transits, formerly of Commission 46 on Education and Development and now of New Commission 11, tries to coordinate the distribution of information. In collaboration with the Solar Division's Working Group on Solar Eclipses, their website at http://eclipses.info is a one-stop shop for accurate information on how to observe eclipses, why it is interesting to do so, where they will be visible (with links to online maps and weather statistics), and how encouraging students to observe eclipses can be inspirational for them, perhaps even leading them to realize that the Universe can be understood and therefore renewing the strength of their studies. Links to information about transits of Mercury and Venus are also included.

Slab stagnation and buckling in the mantle transition zone: Rheology, phase transition, trench migration, and seismic structure

NASA Astrophysics Data System (ADS)

Bina, Craig; Cizkova, Hana

2014-05-01

Subducting slabs may exhibit buckling instabilities and consequent folding behavior in the mantle transition zone for various combinations of dynamical parameters, accompanied by temporal variations in dip angle, plate velocity, and trench retreat. Parameters governing such behavior include both viscous forces (slab and mantle rheology) and buoyancy forces (slab thermal structure and mineral phase relations). 2D numerical experiments show that many parameter sets lead to slab deflection at the base of the transition zone, typically accompanied by quasi-periodic oscillations (consistent with previous scaling analyses) in largely anticorrelated plate and rollback velocities, resulting in undulating stagnant slabs as buckle folds accumulate subhorizontally atop the lower mantle. Slab interactions with mantle phase transitions are important components of this process (Bina and Kawakatsu, 2010; Čížková and Bina, 2013). For terrestrial parameter sets, trench retreat is found to be nearly ubiquitous, and trench advance is quite rare - due to both rheological structure and ridge-push effects (Čížková and Bina, 2013). Recent analyses of global plate motions indicate that significant trench advance is also rare on Earth, being largely restricted to the Izu-Bonin arc (Matthews et al., 2013). Consequently, we explore the conditions necessary for terrestrial trench advance through dynamical models involving the unusual geometry associated with the Philippine Sea region. Detailed images of buckled stagnant slabs are difficult to resolve due to smoothing effects inherent in seismic tomography, but velocity structures computed for compositionally layered slabs, using laboratory data on relevant mineral assemblages, can be spatially low-pass filtered for comparison with tomographic images of corresponding resolution. When applied to P-wave velocity anomalies from stagnant slab material beneath northeast China, model slabs which undulate due to compound buckling fit

Complex band structures of transition metal dichalcogenide monolayers with spin-orbit coupling effects

NASA Astrophysics Data System (ADS)

Szczęśniak, Dominik; Ennaoui, Ahmed; Ahzi, Saïd

2016-09-01

Recently, the transition metal dichalcogenides have attracted renewed attention due to the potential use of their low-dimensional forms in both nano- and opto-electronics. In such applications, the electronic and transport properties of monolayer transition metal dichalcogenides play a pivotal role. The present paper provides a new insight into these essential properties by studying the complex band structures of popular transition metal dichalcogenide monolayers (MX 2, where M  =  Mo, W; X  =  S, Se, Te) while including spin-orbit coupling effects. The conducted symmetry-based tight-binding calculations show that the analytical continuation from the real band structures to the complex momentum space leads to nonlinear generalized eigenvalue problems. Herein an efficient method for solving such a class of nonlinear problems is presented and yields a complete set of physically relevant eigenvalues. Solutions obtained by this method are characterized and classified into propagating and evanescent states, where the latter states manifest not only monotonic but also oscillatory decay character. It is observed that some of the oscillatory evanescent states create characteristic complex loops at the direct band gap of MX 2 monolayers, where electrons can directly tunnel between the band gap edges. To describe these tunneling currents, decay behavior of electronic states in the forbidden energy region is elucidated and their importance within the ballistic transport regime is briefly discussed.

Observation and modeling of deflagration-to-detonation transition (DDT) in low-density HMX

NASA Astrophysics Data System (ADS)

Tringe, Joseph W.; Vandersall, Kevin S.; Reaugh, John E.; Levie, Harold W.; Henson, Bryan F.; Smilowitz, Laura B.; Parker, Gary R.

2017-01-01

We employ simultaneous flash x-ray radiography and streak imaging, together with a multi-phase finite element model, to understand deflagration-to-detonation transition (DDT) phenomena in low-density (˜1.2 gm/cm3) powder of the explosive cyclotetramethylene-tetranitramine (HMX). HMX powder was lightly hand-tamped in a 12.7 mm diameter column, relatively lightly-confined in an optically-transparent polycarbonate cylinder with wall thickness 25.4 mm. We observe apparent compaction of the powder in advance of the detonation transition by the motion of small steel spheres pre-emplaced throughout the length of explosive. High-speed imaging along the explosive cylinder length provides a more temporally continuous record of the transition that is correlated with the high-resolution x-ray image record. Preliminary simulation of these experiments with the HERMES model implemented in the ALE3D code enables improved understanding of the explosive particle burning, compaction and detonation phenomena which are implied by the observed reaction rate and transition location within the cylinder.

The structural origin of the hard-sphere glass transition in granular packing

DOE PAGES

Xia, Chengjie; Li, Jindong; Cao, Yixin; ...

2015-09-28

Glass transition is accompanied by a rapid growth of the structural relaxation time and a concomitant decrease of configurational entropy. It remains unclear whether the transition has a thermodynamic origin, and whether the dynamic arrest is associated with the growth of a certain static order. Using granular packing as a model hard-sphere glass, we show the glass transition as a thermodynamic phase transition with a ‘hidden’ polytetrahedral order. This polytetrahedral order is spatially correlated with the slow dynamics. It is geometrically frustrated and has a peculiar fractal dimension. Additionally, as the packing fraction increases, its growth follows an entropy-driven nucleationmore » process, similar to that of the random first-order transition theory. In conclusion, our study essentially identifies a long-sought-after structural glass order in hard-sphere glasses.« less

Noise produced by the large-scale transition region structure of turbulent jets

NASA Technical Reports Server (NTRS)

Hardin, J. C.

1974-01-01

The 'orderly' structure which has been observed recently by numerous researchers within the transition region of subsonic turbulent jets is analyzed to reveal its noise-producing potential. For the case of a circular jet, this structure is modeled as a train of toroidal vortex rings which are formed near the jet exit and propagate downstream. The noise produced by the model is evaluated from a reformulation of Lighthill's expression for the far-field acoustic density which emphasizes the importance of the vorticity within the turbulent flow field. It is shown that the noise production occurs mainly close to the jet exit and depends primarily upon temporal changes in the toroidal radii. These results suggest a new approach to noise suppression which has been substantiated experimentally.

Direct observation of the M2 phase with its Mott transition in a VO2 film

NASA Astrophysics Data System (ADS)

Kim, Hoon; Slusar, Tetiana V.; Wulferding, Dirk; Yang, Ilkyu; Cho, Jin-Cheol; Lee, Minkyung; Choi, Hee Cheul; Jeong, Yoon Hee; Kim, Hyun-Tak; Kim, Jeehoon

2016-12-01

In VO2, the explicit origin of the insulator-to-metal transition is still disputable between Peierls and Mott insulators. Along with the controversy, its second monoclinic (M2) phase has received considerable attention due to the presence of electron correlation in undimerized vanadium ions. However, the origin of the M2 phase is still obscure. Here, we study a granular VO2 film using conductive atomic force microscopy and Raman scattering. Upon the structural transition from monoclinic to rutile, we observe directly an intermediate state showing the coexistence of monoclinic M1 and M2 phases. The conductivity near the grain boundary in this regime is six times larger than that of the grain core, producing a donut-like landscape. Our results reveal an intra-grain percolation process, indicating that VO2 with the M2 phase is a Mott insulator.

Transition structures and timing of transfer from paediatric to adult-based care after kidney transplantation in Germany: a qualitative study.

PubMed

Prüfe, Jenny; Dierks, Marie-Luise; Bethe, Dirk; Oldhafer, Martina; Müther, Silvia; Thumfart, Julia; Feldkötter, Markus; Büscher, Anja; Sauerstein, Katja; Hansen, Matthias; Pohl, Martin; Drube, Jens; Thiel, Florian; Rieger, Susanne; John, Ulrike; Taylan, Christina; Dittrich, Katalin; Hollenbach, Sabine; Klaus, Günter; Fehrenbach, Henry; Kranz, Birgitta; Montoya, Carmen; Lange-Sperandio, Bärbel; Ruckenbrod, Bettina; Billing, Heiko; Staude, Hagen; Brunkhorst, Reinhard; Rusai, Krisztina; Pape, Lars; Kreuzer, Martin

2017-06-12

It is known that transition, as a shift of care, marks a vulnerable phase in the adolescents' lives with an increased risk for non-adherence and allograft failure. Still, the transition process of adolescents and young adults living with a kidney transplant in Germany is not well defined. The present research aims to assess transition-relevant structures for this group of young people. Special attention is paid to the timing of the process. In an observational study, we visited 21 departments of paediatric nephrology in Germany. Participants were doctors (n=19), nurses (n=14) and psychosocial staff (n=16) who were responsible for transition in the relevant centres. Structural elements were surveyed using a short questionnaire. The experiential viewpoint was collected by interviews which were transcribedverbatim before thematic analysis was performed. This study highlights that professionals working within paediatric nephrology in Germany are well aware of the importance of successful transition. Key elements of transitional care are well understood and mutually agreed on. Nonetheless, implementation within daily routine seems challenging, and the absence of written, structured procedures may hamper successful transition. While professionals aim for an individual timing of transfer based on medical, social, emotional and structural aspects, rigid regulations on transfer age as given by the relevant health authorities add on to the challenge. ISRCTN Registry no 22988897; results (phase I) and pre-results (phase II). © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2017. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

The crustal structure in the transition zone between the western and eastern Barents Sea

NASA Astrophysics Data System (ADS)

Shulgin, Alexey; Mjelde, Rolf; Faleide, Jan Inge; Høy, Tore; Flueh, Ernst; Thybo, Hans

2018-07-01

We present a crustal-scale seismic profile in the Barents Sea based on new data. Wide-angle seismic data were recorded along a 600 km long profile at 38 ocean bottom seismometer and 52 onshore station locations. The modelling uses the joint refraction/reflection tomography approach where co-located multichannel seismic reflection data constrain the sedimentary structure. Further, forward gravity modelling is based on the seismic model. We also calculate net regional erosion based on the calculated shallow velocity structure. Our model reveals a complex crustal structure of the Baltic Shield to Barents shelf transition zone, as well as strong structural variability on the shelf itself. We document large volumes of pre-Carboniferous sedimentary strata in the transition zone which reach a total thickness of 10 km. A high-velocity crustal domain found below the Varanger Peninsula likely represents an independent crustal block. Large lower crustal bodies with very high velocity and density below the Varanger Peninsula and the Fedynsky High are interpreted as underplated material that may have fed mafic dykes in the Devonian. We speculate that these lower crustal bodies are linked to the Devonian rifting processes in the East European Craton, or belonging to the integral part of the Timanides, as observed onshore in the Pechora Basin.

First-principles study of high-pressure structural phase transitions of magnesium

NASA Astrophysics Data System (ADS)

Liu, Qiuxiang; Fan, Changzeng; Zhang, Ruijun

2009-06-01

The structural phase transitions for the hcp, bcc, dhcp, and fcc of magnesium at hydrostatic pressures larger than about 200 GPa at zero temperature are studied by first-principles total energy calculations. The plane-wave basis pseudopotential method has been adopted, in which the generalized gradient approximation implanted in the CASTEP code is employed. By comparing the enthalpy differences of the hcp structure with other three structures under different pressures, it can be seen that when the pressure becomes higher than about 65, 130, and 190 GPa, the bcc, dhcp, and fcc structures become more stable relative to the hcp structure, respectively. Due to the lowest enthalpy value of the bcc structure above 65 GPa, it can be deduced that magnesium may transform to the bcc structure from the ground state hcp structure around 65 GPa, but no further phase transitions occur without additionally applying high temperature. In addition, the equation of state of magnesium is calculated, indicating that bcc structure is the softest phase.

Structural Transitions in Elemental Tin at Ultra High Pressures up to 230 GPa

NASA Astrophysics Data System (ADS)

Gavriliuk, A. G.; Troyan, I. A.; Ivanova, A. G.; Aksenov, S. N.; Starchikov, S. S.; Lyubutin, I. S.; Morgenroth, W.; Glazyrin, K. V.; Mezouar, M.

2017-12-01

The crystal structure of elemental Sn was investigated by synchrotron X-ray diffraction at ultra high pressures up to ˜230 GPa creating in diamond anvil cells. Above 70 GPa, a pure bcc structure of Sn was observed, which is stable up to 160GPa, until an occurrence of the hcp phase was revealed. At the onset of the bcc- hcp transition at pressure of about 160GPa, the drop of the unit cell volume is about 1%. A mixture of the bcc- hcp states was observed at least up to 230GPa, and it seems that this state could exist even up to higher pressures. The fractions of the bcc and hcp phases were evaluated in the pressure range of the phase coexistence 160-230 GPa. The difference between static and dynamic compression and its effect on the V- P phase diagram of Sn are discussed.

Raman study of transition-metal oxides with perovskite-like structure

NASA Astrophysics Data System (ADS)

Kolev, Nikolay Iliev

Perovskite-like oxides exhibit a rich variety of properties of fundamental scientific interest and potential application value. The motivation for this work is to contribute to our knowledge of perovskite-like systems and strongly correlated systems in general. The polarized Raman spectra of single crystal and thin film CaCu3Ti4O12, single crystal and thin film CaRuO3, microcrystals of La0.5Ca 0.5MnO3, and ceramic and thin film CaMnO3 have been investigated. In close comparison to results from lattice dynamics calculations most of the Raman lines in the CaCu3Ti4O12, CaRuO3, La0.5Ca0.5MnO3 and CaMnO 3 spectra, have been assigned to definite phonon modes. The validity of the model for twin orientation in the Pnma structure for CaRuO3 and La0.5Ca0.5MnO3 is confirmed. The analysis of the CaMnO3 spectra contributed to the development of a model, based on four basic distortions of the (distorted) perovskite structure. The temperature behavior of the CaCu3Ti4O 12 spectra shows that there is no evidence for structural phase transition in the temperature range 20--600 K, so such a transition cannot be responsible for the sharp drop in the dielectric constant below 100 K. The Raman spectra indirectly support the mechanism of formation of barrier layer capacitances in CaCu3Ti4O12.The observation of additional Raman mode of nominal Ag symmetry is discussed in terms of coexistence of domains of different atomic arrangement, or alternatively of non-stoichiometry (Cu deficiency). In the case of the thin film, the tetragonal distortions could be responsible for the greater separation of the additional Ag line. No anomalies in the temperature behavior of the Raman lines of CaRuO3 is observed, which is an indirect evidence for its lack of long-range magnetic ordering at low temperatures (depending on whether this ordering would be observable by Raman spectroscopy through spin-phonon coupling). In La0.5Ca0.5MnO 3 the appearance of several Raman lines below TN is analyzed in terms of

A liquid-liquid transition in supercooled aqueous solution related to the HDA-LDA transition

NASA Astrophysics Data System (ADS)

Woutersen, Sander; Ensing, Bernd; Hilbers, Michiel; Zhao, Zuofeng; Angell, C. Austen

2018-03-01

Simulations and theory suggest that the thermodynamic anomalies of water may be related to a phase transition between two supercooled liquid states, but so far this phase transition has not been observed experimentally because of preemptive ice crystallization. We used calorimetry, infrared spectroscopy, and molecular dynamics simulations to investigate a water-rich hydrazinium trifluoroacetate solution in which the local hydrogen bond structure surrounding a water molecule resembles that in neat water at elevated pressure, but which does not crystallize upon cooling. Instead, this solution underwent a sharp, reversible phase transition between two homogeneous liquid states. The hydrogen-bond structures of these two states are similar to those established for high- and low-density amorphous (HDA and LDA) water. Such structural similarity supports theories that predict a similar sharp transition in pure water under pressure if ice crystallization could be suppressed.

Effects of temperature and void on the dynamics and microstructure of structural transition in single crystal iron

NASA Astrophysics Data System (ADS)

Shao, Jian-Li; Wang, Pei; Zhang, Feng-Guo; He, An-Min

2018-06-01

With classic molecular dynamics simulations, we investigate the effects of temperature and void on the bcc to hcp/fcc structural transition in single crystal iron driven by 1D ([0 0 1]) and 3D (uniform) compressions. The results show that the pressure threshold does not reduce monotonously with temperature. The pressure threshold firstly increases and then decreases in the range of 60–360 K under 1D compression, while the variation trend is just opposite under 3D compression. As expected, the initial defect may lower the pressure threshold via heterogenous nucleation. This effect is found to be more distinct at lower temperature, and the heterogenous nucleation mainly results in hcp structure. Under the condition of strain constraint, the products of structural transition will respectively form flaky hcp twin structure ((1 0 0) or (0 1 0)) and lamellar structure ({1 1 0}) of mixed phases under 1D and 3D compressions. During the structural transition, we find the shear stress (1D compression) of hcp phase is always lower than that of bcc phase. The cold energy calculations indicate that the hcp phase is the most stable under high pressure. However, we observe the evident metastable state of bcc phase, whose energy will be much higher than both hcp and fcc phases, and then provides the possibility for the occurrence of fcc nucleation.

Giant Transiting Planets Observations GITPO

NASA Astrophysics Data System (ADS)

Afonso, C.; Henning, Th.; Weldrake, D.; Mazeh, T.; Dreizler, S.

The search for extrasolar planets is nowadays one of the most promising science drivers in Astronomy. The radial velocity technique proved to be successful in planet hunting, harvesting more than a hundred planets to date. In these last recent years, the transit method has come to fruition, with the detection of seven Jupiter-mass extrasolar transiting planets in close-in orbits ({ AU). Currently, the radius of planets can only be determined from transiting planets, representing the principal motivation and strength of this technique. The MPIA is presently building the Large Area Imager (LAIWO) for the 1m telescope in the Wise Observatory, Israel. LAIWO will have a field of view of one square degree. An intensive search for extra-solar planets will be performed with the 1m Wise telescope, together with the 1.2m MONET telescope in Texas. We will monitor three fields at a given time during three years and more than 200 nights per year. We expect several dozens of extra-solar planets.

Evolution of molecular crystal optical phonons near structural phase transitions

NASA Astrophysics Data System (ADS)

Michki, Nigel; Niessen, Katherine; Xu, Mengyang; Markelz, Andrea

Molecular crystals are increasingly important photonic and electronic materials. For example organic semiconductors are lightweight compared to inorganic semiconductors and have inexpensive scale up processing with roll to roll printing. However their implementation is limited by their environmental sensitivity, in part arising from the weak intermolecular interactions of the crystal. These weak interactions result in optical phonons in the terahertz frequency range. We examine the evolution of intermolecular interactions near structural phase transitions by measuring the optical phonons as a function of temperature and crystal orientation using terahertz time-domain spectroscopy. The measured orientation dependence of the resonances provides an additional constraint for comparison of the observed spectra with the density functional calculations, enabling us to follow specific phonon modes. We observe crystal reorganization near 350 K for oxalic acid as it transforms from dihydrate to anhydrous form. We also report the first THz spectra for the molecular crystal fructose through its melting point.

Possible oriented transition of multiple-emulsion globules with asymmetric internal structures in a microfluidic constriction

NASA Astrophysics Data System (ADS)

Wang, Jingtao; Li, Xiaoduan; Wang, Xiaoyong; Guan, Jing

2014-05-01

When a globule with a complete symmetry (such as simple spherical droplets and concentric double emulsions) is transiting in a constriction tube, there is only one pattern of the transition. However, for a multiple-emulsion globule with asymmetric internal structures, there are many possible patterns with different pressure drops Δp due to various initial orientations of the inner droplets. In this paper, a boundary integral method developed recently is employed to investigate numerically the possible oriented transition of a globule with two unequal inner droplets in an axisymmetric microfluidic constriction. The transition is driven by an axisymmetric Poiseuille flow with a fixed volume flow rate, and the rheological behaviors of the globule are observed carefully. When the big inner droplet is initially located in the front of the globule, the maximum pressure drop during the transition is always lower than that when it is initially placed in the rear. Thus, a tropism—whereby a globule more easily gets through the constriction when its bigger inner droplet locates in its front initially—might exist, in which the orientating stimulus is the required pressure drops. The physical explanation of this phenomenon has also been analyzed in this paper.

Cubic-to-tetragonal structural phase transition in Rb{sub 1{minus}x}Cs{sub x}CaF{sub 3} solid solutions: Thermal expansion and EPR studies

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

Lahoz, F.; Villacampa, B.; Alcala, R.

1997-04-01

The influence of crystal mixing on the structural phase transitions in Rb{sub 1{minus}x}Cs{sub x}CaF{sub 3} (0{lt}x{lt}1) fluoroperovskite crystals has been studied by thermal expansion and EPR measurements of Ni{sup 2+} and Ni{sup 3+} paramagnetic probes. A cubic-to-tetragonal phase transition has been detected in crystals with x=0, 0.1, 0.21, 0.27, and 0.35. The critical temperature and the tetragonal distortion decrease as x increases. No transition was observed for x{ge}0.44. This transition shows a weak first-order component in the x=0 and 0.1 samples, which is progressively smeared out for x{gt}0.1, indicating a spatial distribution of the critical temperature in those crystals withmore » high ionic substitution rate. In RbCaF{sub 3}, another structural phase transition was observed at 20 K with a thermal hysteresis between 20 and 40 K. This transition has not been found in any of the mixed crystals.« less

Global Infrared Observations of Roughness Induced Transition on the Space Shuttle Orbiter

NASA Technical Reports Server (NTRS)

Horvath, Thomas J.; Zalameda, Joseph N.; Wood, William A.; Berry, Scott A.; Schwartz, Richard J.; Dantowitz, Ronald F.; Spisz, Thomas S.; Taylor, Jeff C.

2012-01-01

High resolution infrared observations made from a mobile ground based optical system captured the laminar-to-turbulent boundary layer transition process as it occurred during Space Shuttle Endeavour's return to earth following its final mission in 2011. The STS-134 imagery was part of a larger effort to demonstrate an emerging and reliable non-intrusive global thermal measurement capability and to complement a series of boundary layer transition flight experiments that were flown on the Shuttle. The STS-134 observations are believed to be the first time that the development and movement of a hypersonic boundary layer transition front has been witnessed in flight over the entire vehicle surface and in particular, at unprecedented spatial resolution. Additionally, benchmark surface temperature maps of the Orbiter lower surface collected over multiple flights and spanning a Mach range of 18 to 6 are now available and represent an opportunity for collaborative comparison with computational techniques focused on hypersonic transition and turbulence modeling. The synergy of the global temperature maps with the companion in-situ thermocouple measurements serve as an example of the effective leveraging of resources to achieve a common goal of advancing our understanding of the complex nature of high Mach number transition. It is shown that quantitative imaging can open the door to a multitude of national and international opportunities for partnership associated with flight-testing and subsequent validation of numerical simulation techniques. The quantitative imaging applications highlighted in this paper offer unique and complementary flight measurement alternatives and suggest collaborative instrumentation opportunities to advance the state of the art in transition prediction and maximize the return on investment in terms of developmental flight tests for future vehicle designs.

Crystal structures and transition mechanism of VO{sub 2}(A)

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

Oka, Yoshio; Yao, Takeshi; Yamamoto, Naoichi

1998-12-01

Structures of VO{sub 2}(A) have been redetermined by single-crystal diffractometry for low- (LTP) and high-temperature (HTP) phases at 298 and 473 K, respectively. The LTP adopts the tetragonal system P4/ncc with a = 8.4403(9) {angstrom}, c = 7.666(1) {angstrom}, and Z = 16, whereas the HTP adopts the body-centered tetragonal system I4/m with a = 8.476(2) {angstrom}, c = 3.824(2) {angstrom}, and Z = 8. The refinements led to R/R{sub w} = 0.031/0.032 for LTP and 0.012/0.033 for HTP. The structures of both phases consist of edge-sharing VO{sub 6} octahedra and exhibit quite similar oxygen frameworks. Through the transition themore » V{sup 4+}-V{sup 4+} bonding in LTP with a distance of 2.7695(8) {angstrom} is dissociated in HTP to a distance of 3.0794(3) {angstrom}. The transition occurs with cooperative movements of the V atoms, namely, a rotation around the c axis and a shift along the c axis. Strangely, twinning is induced on the LTP to HTP transition but disappears on the reverse transition.« less

Pressure induced metallization with absence of structural transition in layered molybdenum diselenide

PubMed Central

Zhao, Zhao; Zhang, Haijun; Yuan, Hongtao; Wang, Shibing; Lin, Yu; Zeng, Qiaoshi; Xu, Gang; Liu, Zhenxian; Solanki, G. K.; Patel, K. D.; Cui, Yi; Hwang, Harold Y.; Mao, Wendy L.

2015-01-01

Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures away from the pristine states. Here, we systematically investigated the pressurized behavior of MoSe2 up to ∼60 GPa using multiple experimental techniques and ab-initio calculations. MoSe2 evolves from an anisotropic two-dimensional layered network to a three-dimensional structure without a structural transition, which is a complete contrast to MoS2. The role of the chalcogenide anions in stabilizing different layered patterns is underscored by our layer sliding calculations. MoSe2 possesses highly tunable transport properties under pressure, determined by the gradual narrowing of its band-gap followed by metallization. The continuous tuning of its electronic structure and band-gap in the range of visible light to infrared suggest possible energy-variable optoelectronics applications in pressurized transition-metal dichalcogenides. PMID:26088416

Pressure induced metallization with absence of structural transition in layered molybdenum diselenide

DOE PAGES

Zhao, Zhao; Zhang, Haijun; Yuan, Hongtao; ...

2015-06-19

Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures away from the pristine states. Here, we systematically investigated the pressurized behavior of MoSe 2 up to ~60 GPa using multiple experimental techniques and ab-initio calculations. MoSe 2 evolves from an anisotropic two-dimensional layered network to a three-dimensional structure without a structural transition, which is a complete contrast to MoS 2. The role of the chalcogenide anions in stabilizing different layered patterns is underscored by our layer sliding calculations. MoSemore » 2 possesses highly tunable transport properties under pressure, determined by the gradual narrowing of its band-gap followed by metallization. The continuous tuning of its electronic structure and band-gap in the range of visible light to infrared suggest possible energy-variable optoelectronics applications in pressurized transition-metal dichalcogenides.« less

The structural and magnetic phase transitions in a ``parent'' Fe pnictide compound

NASA Astrophysics Data System (ADS)

Ni, Ni; Allred, Jared; Cao, Huibo; Tian, Wei; Liu, Lian; Cho, Kyuil; Krogstad, Matthew; Ma, Jie; Taddei, Keith; Tanatar, Makariy; Prozorov, Ruslan; Matsuda, Masaaki; Rosenkranz, Stephan; Uemura, Yasutomo; Jiang, Shan

2015-03-01

We will present transport, thermodynamic, synchrotron X-ray, neutron diffraction, μSR, ARPES and polarized optical image measurements on the ``parent'' compound of the 112 high Tc superconducting Fe pnictide family. Structural and magnetic phase transitions are revealed. Detailed magnetic structure was solved by single crystal neutron diffraction. We will discuss the similarity and difference of these transitions comparing to the parent compounds of other Fe pnictide superconductors.

Structural phase transition, Néel temperature enhancement, and persistent magneto-dielectric coupling in Cr-substituted Mn3O4

NASA Astrophysics Data System (ADS)

Dwivedi, G. D.; Kumar, Abhishek; Yang, K. S.; Chen, B. Y.; Liu, K. W.; Chatterjee, Sandip; Yang, H. D.; Chou, H.

2016-05-01

Structural phase transition and Néel temperature (TN) enhancement were observed in Cr-substituted Mn3O4 spinels. Structural, magnetic, and dielectric properties of (Mn1-xCrx)3O4 (where x = 0.00, 0.10, 0.20, 0.25, 0.30, 0.40, and 0.50) were investigated. Cr-substitution induces room temperature structural phase transition from tetragonally distorted I41/amd (x = 0.00) to cubic Fd 3 ¯ m (x = 0.50). TN is found to increase from 43 K (x = 0.00) to 58 K (x = 0.50) with Cr-substitution. The spin ordering-induced dielectric anomaly near TN ensures that magneto-dielectric coupling persists in the cubic x = 0.50 system. X-ray absorption spectra reveal that Cr exists in a trivalent oxidation state and prefers the octahedral (Oh)-site, replacing Mn3+. Due to a reduction in the Jahn-Teller active Mn3+ cation and an increase in the smaller Cr3+ cation, the system begins to release the geometrical frustration by lowering its degeneracy. Consequently, a phase transition, from distorted tetragonal structure to the more symmetric cubic phase, occurs.

Observation of the 1S-2S transition in trapped antihydrogen.

PubMed

Ahmadi, M; Alves, B X R; Baker, C J; Bertsche, W; Butler, E; Capra, A; Carruth, C; Cesar, C L; Charlton, M; Cohen, S; Collister, R; Eriksson, S; Evans, A; Evetts, N; Fajans, J; Friesen, T; Fujiwara, M C; Gill, D R; Gutierrez, A; Hangst, J S; Hardy, W N; Hayden, M E; Isaac, C A; Ishida, A; Johnson, M A; Jones, S A; Jonsell, S; Kurchaninov, L; Madsen, N; Mathers, M; Maxwell, D; McKenna, J T K; Menary, S; Michan, J M; Momose, T; Munich, J J; Nolan, P; Olchanski, K; Olin, A; Pusa, P; Rasmussen, C Ø; Robicheaux, F; Sacramento, R L; Sameed, M; Sarid, E; Silveira, D M; Stracka, S; Stutter, G; So, C; Tharp, T D; Thompson, J E; Thompson, R I; van der Werf, D P; Wurtele, J S

2017-01-26

The spectrum of the hydrogen atom has played a central part in fundamental physics over the past 200 years. Historical examples of its importance include the wavelength measurements of absorption lines in the solar spectrum by Fraunhofer, the identification of transition lines by Balmer, Lyman and others, the empirical description of allowed wavelengths by Rydberg, the quantum model of Bohr, the capability of quantum electrodynamics to precisely predict transition frequencies, and modern measurements of the 1S-2S transition by Hänsch to a precision of a few parts in 10 15 . Recent technological advances have allowed us to focus on antihydrogen-the antimatter equivalent of hydrogen. The Standard Model predicts that there should have been equal amounts of matter and antimatter in the primordial Universe after the Big Bang, but today's Universe is observed to consist almost entirely of ordinary matter. This motivates the study of antimatter, to see if there is a small asymmetry in the laws of physics that govern the two types of matter. In particular, the CPT (charge conjugation, parity reversal and time reversal) theorem, a cornerstone of the Standard Model, requires that hydrogen and antihydrogen have the same spectrum. Here we report the observation of the 1S-2S transition in magnetically trapped atoms of antihydrogen. We determine that the frequency of the transition, which is driven by two photons from a laser at 243 nanometres, is consistent with that expected for hydrogen in the same environment. This laser excitation of a quantum state of an atom of antimatter represents the most precise measurement performed on an anti-atom. Our result is consistent with CPT invariance at a relative precision of about 2 × 10 -10 .

Observation of the 1S-2S transition in trapped antihydrogen

NASA Astrophysics Data System (ADS)

Ahmadi, M.; Alves, B. X. R.; Baker, C. J.; Bertsche, W.; Butler, E.; Capra, A.; Carruth, C.; Cesar, C. L.; Charlton, M.; Cohen, S.; Collister, R.; Eriksson, S.; Evans, A.; Evetts, N.; Fajans, J.; Friesen, T.; Fujiwara, M. C.; Gill, D. R.; Gutierrez, A.; Hangst, J. S.; Hardy, W. N.; Hayden, M. E.; Isaac, C. A.; Ishida, A.; Johnson, M. A.; Jones, S. A.; Jonsell, S.; Kurchaninov, L.; Madsen, N.; Mathers, M.; Maxwell, D.; McKenna, J. T. K.; Menary, S.; Michan, J. M.; Momose, T.; Munich, J. J.; Nolan, P.; Olchanski, K.; Olin, A.; Pusa, P.; Rasmussen, C. Ø.; Robicheaux, F.; Sacramento, R. L.; Sameed, M.; Sarid, E.; Silveira, D. M.; Stracka, S.; Stutter, G.; So, C.; Tharp, T. D.; Thompson, J. E.; Thompson, R. I.; van der Werf, D. P.; Wurtele, J. S.

2017-02-01

The spectrum of the hydrogen atom has played a central part in fundamental physics over the past 200 years. Historical examples of its importance include the wavelength measurements of absorption lines in the solar spectrum by Fraunhofer, the identification of transition lines by Balmer, Lyman and others, the empirical description of allowed wavelengths by Rydberg, the quantum model of Bohr, the capability of quantum electrodynamics to precisely predict transition frequencies, and modern measurements of the 1S-2S transition by Hänsch to a precision of a few parts in 1015. Recent technological advances have allowed us to focus on antihydrogen—the antimatter equivalent of hydrogen. The Standard Model predicts that there should have been equal amounts of matter and antimatter in the primordial Universe after the Big Bang, but today’s Universe is observed to consist almost entirely of ordinary matter. This motivates the study of antimatter, to see if there is a small asymmetry in the laws of physics that govern the two types of matter. In particular, the CPT (charge conjugation, parity reversal and time reversal) theorem, a cornerstone of the Standard Model, requires that hydrogen and antihydrogen have the same spectrum. Here we report the observation of the 1S-2S transition in magnetically trapped atoms of antihydrogen. We determine that the frequency of the transition, which is driven by two photons from a laser at 243 nanometres, is consistent with that expected for hydrogen in the same environment. This laser excitation of a quantum state of an atom of antimatter represents the most precise measurement performed on an anti-atom. Our result is consistent with CPT invariance at a relative precision of about 2 × 10-10.

Giant Transiting Planets Observations - GITPO

NASA Astrophysics Data System (ADS)

Afonso, C.

2006-08-01

The search for extrasolar planets is nowadays one of the most promising science drivers in Astronomy. The radial velocity technique proved to be successful in planet hunting, harvesting more than a hundred planets to date. In these last years, the transit method has come to fruition, with the detection of seven Jupiter-mass extrasolar transiting planets in close-in orbits (< 0.05 AU). Currently, the radius of planets can only be determined from transiting planets, representing the principal motivation and strength of this technique. The MPIA is presently building the Large Area Imager (LAIWO) for the 1m telescope in the Wise Observatory, Israel. LAIWO will have a field of view of one square degree. An intensive search for extra-solar planets will be performed with the 1m Wise telecope, together with the 1.2m MONET telescope in Texas. We will monitor three fields at a given time during three years and more than 200 nights per year. We expect several dozens of extra-solar planets.

Using Children's Folksongs to Transition Beginning Readers from the Familiar Structure of Oral Language to the Structure of Written Language.

ERIC Educational Resources Information Center

Rietz, Sandra A.

Children will meet one less obstacle to making the transition from spoken to written fluency in language if, during the transition period, they experience written language that corresponds structurally to their spoken language patterns. Familiar children's folksongs, because they contain some of the structure of children's oral language, provide…

Pressure-induced Td to 1T' structural phase transition in WTe 2

DOE PAGES

Zhou, Yonghui; Chen, Xuliang; Li, Nana; ...

2016-07-01

WTe 2 is provoking immense interest owing to its extraordinary properties, such as large positive magnetoresistance, pressure-driven superconductivity and possible type-II Weyl semimetal state. Here we report results of high-pressure synchrotron X-ray diffraction (XRD), Raman and electrical transport measurements on WTe 2. Both the XRD and Raman results reveal a structural transition upon compression, starting at 6.0 GPa and completing above 15.5 GPa. We have determined that the high-pressure lattice symmetry is monoclinic 1T' with space group of P21/m. This transition is related to a lateral sliding of adjacent Te-W-Te layers and results in a collapse of the unit cellmore » volume by ~20.5%. The structural transition also casts a pressure range with the broadened superconducting transition, where the zero resistance disappears.« less

Unravelling structural ambiguities in lithium- and manganese-rich transition metal oxides

DOE PAGES

Shukla, Alpesh Khushalchand; Ramasse, Quentin M.; Ophus, Colin; ...

2015-10-29

Although Li- and Mn-rich transition metal oxides have been extensively studied as high-capacity cathode materials for Li-ion batteries, the crystal structure of these materials in their pristine state is not yet fully understood. Here we apply complementary electron microscopy and spectroscopy techniques at multi-length scale on well-formed Li1.2(Ni0.13Mn0.54Co0.13)O2 crystals with two different morphologies as well as two commercially available materials with similar compositions, and unambiguously describe the structural make-up of these samples. Systematically observing the entire primary particles along multiple zone axes reveals that they are consistently made up of a single phase, save for rare localized defects and amore » thin surface layer on certain crystallographic facets. Finally and more specifically, we show the bulk of the oxides can be described as an aperiodic crystal consisting of randomly stacked domains that correspond to three variants of monoclinic structure, while the surface is composed of a Co- and/or Ni-rich spinel with antisite defects.« less

Correlation between oxygen adsorption energy and electronic structure of transition metal macrocyclic complexes.

PubMed

Liu, Kexi; Lei, Yinkai; Wang, Guofeng

2013-11-28

Oxygen adsorption energy is directly relevant to the catalytic activity of electrocatalysts for oxygen reduction reaction (ORR). In this study, we established the correlation between the O2 adsorption energy and the electronic structure of transition metal macrocyclic complexes which exhibit activity for ORR. To this end, we have predicted the molecular and electronic structures of a series of transition metal macrocyclic complexes with planar N4 chelation, as well as the molecular and electronic structures for the O2 adsorption on these macrocyclic molecules, using the density functional theory calculation method. We found that the calculated adsorption energy of O2 on the transition metal macrocyclic complexes was linearly related to the average position (relative to the lowest unoccupied molecular orbital of the macrocyclic complexes) of the non-bonding d orbitals (d(z(2)), d(xy), d(xz), and d(yz)) which belong to the central transition metal atom. Importantly, our results suggest that varying the energy level of the non-bonding d orbitals through changing the central transition metal atom and/or peripheral ligand groups could be an effective way to tuning their O2 adsorption energy for enhancing the ORR activity of transition metal macrocyclic complex catalysts.

Nuclear structure properties of the double-charge-exchange transition amplitudes

NASA Astrophysics Data System (ADS)

Auerbach, N.; Zheng, D. C.

1992-03-01

Nuclear structure aspects of the double-charge-exchange (DCX) reaction on nuclei are studied. Using a variety of DCX-type two-body transition operators, we explore the influence of two-body correlations among valence nucleons on the DCX transition amplitudes to the isobaric analog state and to other nonanalog J π=0+ states. In particular, the question of the spin dependence and of the range of the DCX transition operators is explored and the behavior of the transition amplitudes as a function of the valence nucleon number is studied. It is shown that the two-amplitude DCX formula derived by Auerbach, Gibbs, and Piasetzky for a single j n configuration holds also in some cases when configuration mixing is strong. DCX-type transitions from the Ca and Ni isotopes to the Ti and Zn isotopes and from 56Fe to 56Ni are the subject of this study.

MESSENGER Observation of Mercury's Magnetopause: Structure and Dynamics

NASA Technical Reports Server (NTRS)

Slavin, J. A.; Acuna, M. H.; Anderson, B. J.; Baker, D. N.; Benna, M.; Boardsen, S. A.; Gloeckler, G.; Gold, R. E.; Ho, G. C.; Korth, H.;

Insights from the structure of a smallpox virus topoisomerase-DNA transition state mimic

PubMed Central

Perry, Kay; Hwang, Young; Bushman, Frederic D.; Van Duyne, Gregory D.

2010-01-01

Summary Poxviruses encode their own type IB topoisomerases (TopIBs) which release superhelical tension generated by replication and transcription of their genomes. To investigate the reaction catalyzed viral TopIBs, we have determined the structure of a variola virus topoisomerase-DNA complex trapped as a vanadate transition state mimic. The structure reveals how the viral TopIB enzymes are likely to position the DNA duplex for ligation following relaxation of supercoils and identifies the sources of friction observed in single molecule experiments that argue against free rotation. The structure also identifies a conformational change in the leaving group sugar that must occur prior to cleavage and reveals a mechanism for promoting ligation following relaxation of supercoils that involves a novel Asp-minor groove interaction. Overall, the new structural data support a common catalytic mechanism for the TopIB superfamily but indicate distinct methods for controlling duplex rotation in the small vs. large enzyme subfamilies. PMID:20152159

Change in physical structure of a phenol-spiked sapric histosol observed by Differential Scanning Calorimetry

NASA Astrophysics Data System (ADS)

Ondruch, Pavel; Kucerik, Jiri; Schaumann, Gabriele E.

2014-05-01

Interactions of pollutants with soil organic matter (SOM), their fate and transformation are crucial for understanding of soil functions and properties. In past, many papers dealing with sorption of organic and inorganic compounds have been published. However, their aim was almost exceptionally fo-cused on the pollutants themselves, determination of sorption isotherms and influence of external factors, while the change in SOM supramolecular structure was usually ignored. The SOM structure is, however, very important, since the adsorbed pollutant might have a significant influence on soil stability and functions. Differential scanning calorimetry (DSC) represents a technique, which has been successfully used to analyze the physical structure and physico-chemical aging of SOM. It has been found out that water molecules progressively stabilize SOM (water molecule bridge (WaMB)) (Schaumann & Bertmer 2008). Those bridges connect and stabilize SOM and can be disrupted at higher temperature (WaMB transition; (Kunhi Mouvenchery et al. 2013; Schaumann et al. 2013). In the same temperature region melting of aliphatic moieties can be observed (Hu et al. 2000; Chilom & Rice 2005; Kucerik et al. submitted 2013). In this work, we studied the effect of phenol on the physical structure of sapric histosol. Phenol was dissolved in various solvents (water, acetone, hexane, methanol) and added to soils. After the evaporation of solvents by air drying, the sample was equilibrated at 76% relative humidity for 3 weeks. Using DSC, we investigated the influence of phenol on histosol structure and time dependence of melting temperature of aliphatic moieties and WaMB transition. While addition of pure organic solvent only resulted in slightly increased transition temperatures, both melting temperature and WaMB transition temperature were significantly reduced in most cases if phenol was dissolved in these solvents. Water treatment caused a decrease in WaMB transition temperature but

Structural and magnetic transitions in spinel FeM n 2 O 4 single crystals

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

Nepal, Roshan; Zhang, Qiang; Dai, Samuel

Materials that form the spinel structure are known to exhibit geometric frustration, which can lead to magnetic frustration as well. Through magnetization and neutron diffraction measurements, we find that FeMn 2O 4 undergoes one structural and two magnetic transitions. The structural transition occurs at T s ~595K from cubic at high temperatures to tetragonal at low temperatures. Here, two magnetic transitions are ferrimagnetic at T FI–1 ~373K and T FI–2 ~50K, respectively. Further investigation of the specific heat, thermal conductivity, and Seebeck coefficient confirms both magnetic transitions. Of particular interest is that there is a significant magnetic contribution to themore » low-temperature specific heat and thermal conductivity, providing a unique system to study heat transport by magnetic excitations.« less

Structural and magnetic transitions in spinel FeM n 2 O 4 single crystals

DOE PAGES

Nepal, Roshan; Zhang, Qiang; Dai, Samuel; ...

2018-01-11

Materials that form the spinel structure are known to exhibit geometric frustration, which can lead to magnetic frustration as well. Through magnetization and neutron diffraction measurements, we find that FeMn 2O 4 undergoes one structural and two magnetic transitions. The structural transition occurs at T s ~595K from cubic at high temperatures to tetragonal at low temperatures. Here, two magnetic transitions are ferrimagnetic at T FI–1 ~373K and T FI–2 ~50K, respectively. Further investigation of the specific heat, thermal conductivity, and Seebeck coefficient confirms both magnetic transitions. Of particular interest is that there is a significant magnetic contribution to themore » low-temperature specific heat and thermal conductivity, providing a unique system to study heat transport by magnetic excitations.« less

Pressure-Induced Structural Transition and Enhancement of Energy Gap of CuAlO2

NASA Astrophysics Data System (ADS)

Nakanishi, Akitaka

2011-02-01

By using first-principles calculations, we studied the stable crystal structures and energy gaps of CuAlO2 under high pressure. Our simulation shows that CuAlO2 transforms from a delafossite structure to a leaning delafossite structure. The critical pressure of the transition was determined to be 60 GPa. The energy gap of CuAlO2 increases through the structural transition due to the enhanced covalency of Cu 3d and O 2p states. We found that a chalcopyrite structure does not appear as a stable structure under high pressure.

Visualization of the ultrafast structural phase transitions in warm dense matter

NASA Astrophysics Data System (ADS)

Mo, Mianzhen

2017-10-01

It is still a great challenge to obtain real-time atomistic-scale information on the structural phase transitions that lead to warm dense matter state. Recent advances in ultrafast electron diffraction (UED) techniques have opened up exciting prospects to unravel the mechanisms of solid-liquid phase transitions under these extreme non-equilibrium conditions. Here we report on precise measurements of melt time dependency on laser excitation energy density that resolve for the first time the transition from heterogeneous to homogeneous melting. This transition appears in both polycrystalline and single-crystal gold nanofilms with distinct measurable differences. These results test predictions from molecular-dynamics simulations with different interatomic potential models. These data further deliver accurate structure factor data to large wavenumbers that allow us to constrain electron-ion equilibration constants. Our results demonstrate electron-phonon coupling strength much weaker than DFT calculations, and contrary to previous results, provide evidence for bond softening. This work is supported by DOE Office of Science, Fusion Energy Science under FWP 100182, and the DOE BES Accelerator and Detector R&D program.

Charge order-superfluidity transition in a two-dimensional system of hard-core bosons and emerging domain structures

NASA Astrophysics Data System (ADS)

Moskvin, A. S.; Panov, Yu. D.; Rybakov, F. N.; Borisov, A. B.

2017-11-01

We have used high-performance parallel computations by NVIDIA graphics cards applying the method of nonlinear conjugate gradients and Monte Carlo method to observe directly the developing ground state configuration of a two-dimensional hard-core boson system with decrease in temperature, and its evolution with deviation from a half-filling. This has allowed us to explore unconventional features of a charge order—superfluidity phase transition, specifically, formation of an irregular domain structure, emergence of a filamentary superfluid structure that condenses within of the charge-ordered phase domain antiphase boundaries, and formation and evolution of various topological structures.

Transition-zone observations of rapid flare events as observed by OSO-8

NASA Technical Reports Server (NTRS)

Lites, B. W.

1981-01-01

The rapid dissipation of flare energy has been observed in the transition-zone line of C IV at 1548.2 A using the University of Colorado spectrometer aboard OSO-8. Impulsive brightenings have been resolved with characteristic rise times as low as 3.5s. One event is analyzed in detail, and it is inferred that the electron density is greater than 2 x 10 to the 11th/cu cm at a temperature of 60,000 K, and that the flare energy is deposited at a rate of 2 ergs/cu cm per sec or greater. The temporal behavior of the intensity at the center of the C IV line is consistent with a nonequilibrium ionization of C III through C V. If this event is a result of the multiple tearing mode instability as the primary energy release mechanism, then the observations indicate a preflare magnetic field of about 175 G.

Observation and modeling of deflagration-to-detonation (DDT) transition in low-density HMX

NASA Astrophysics Data System (ADS)

Tringe, Joseph; Vandersall, Kevin; Reaugh, Jack; Levie, Harold; Henson, Bryan; Smilowitz, Laura; Parker, Gary

2015-06-01

We employ simultaneous flash x-ray radiography and streak imaging, together with a multi-phase finite element model, to understand deflagration-to-detonation transition (DDT) phenomena in low-density (~ 1.2 gm/cm3) powder of the explosive cyclotetramethylene-tetranitramine (HMX). HMX powder was lightly hand-tamped in a 12.7 mm diameter column, relatively lightly-confined in an optically-transparent polycarbonate cylinder with wall thickness 25.4 mm. We observe apparent compaction of the powder in advance of the detonation transition, both by x-ray contrast and by the motion of small steel spheres pre-emplaced throughout the length of explosive. High-speed imaging along the explosive cylinder length provides a temporally continuous record of the transition that is correlated with the high-resolution x-ray image record. Preliminary simulation of these experiments with the HERMES model implemented in the ALE3D code enables improved understanding of the explosive particle burning, compaction and detonation phenomena which are implied by the observed reaction rate and transition location within the cylinder. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Reducing fatigue damage for ships in transit through structured decision making

USGS Publications Warehouse

Nichols, J.M.; Fackler, P.L.; Pacifici, K.; Murphy, K.D.; Nichols, J.D.

2014-01-01

Research in structural monitoring has focused primarily on drawing inference about the health of a structure from the structure’s response to ambient or applied excitation. Knowledge of the current state can then be used to predict structural integrity at a future time and, in principle, allows one to take action to improve safety, minimize ownership costs, and/or increase the operating envelope. While much time and effort has been devoted toward data collection and system identification, research to-date has largely avoided the question of how to choose an optimal maintenance plan. This work describes a structured decision making (SDM) process for taking available information (loading data, model output, etc.) and producing a plan of action for maintaining the structure. SDM allows the practitioner to specify his/her objectives and then solves for the decision that is optimal in the sense that it maximizes those objectives. To demonstrate, we consider the problem of a Naval vessel transiting a fixed distance in varying sea-state conditions. The physics of this problem are such that minimizing transit time increases the probability of fatigue failure in the structural supports. It is shown how SDM produces the optimal trip plan in the sense that it minimizes both transit time and probability of failure in the manner of our choosing (i.e., through a user-defined cost function). The example illustrates the benefit of SDM over heuristic approaches to maintaining the vessel.

Non-linear thermal evolution of the crystal structure and phase transitions of LaFeO{sub 3} investigated by high temperature X-ray diffraction

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

Selbach, Sverre M.; Tolchard, Julian R.; Fossdal, Anita

2012-12-15

The crystal structure, anisotropic thermal expansion and structural phase transition of the perovskite LaFeO{sub 3} has been studied by high-temperature X-ray diffraction from room temperature to 1533 K. The structural evolution of the orthorhombic phase with space group Pbnm and the rhombohedral phase with R3{sup Macron }c structure of LaFeO{sub 3} is reported in terms of lattice parameters, thermal expansion coefficients, atomic positions, octahedral rotations and polyhedral volumes. Non-linear lattice expansion across the antiferromagnetic to paramagnetic transition of LaFeO{sub 3} at T{sub N}=735 K was compared to the corresponding behavior of the ferroelectric antiferromagnet BiFeO{sub 3} to gain insight tomore » the magnetoelectric coupling in BiFeO{sub 3}, which is also multiferroic. The first order phase transition of LaFeO{sub 3} from Pbnm to R3{sup Macron }c was observed at 1228{+-}9 K, and a subsequent transition to Pm3{sup Macron }m was extrapolated to occur at 2140{+-}30 K. The stability of the Pbnm and R3{sup Macron }c polymorphs of LaFeO{sub 3} is discussed in terms of the competing enthalpy and entropy of the two crystal polymorphs and the thermal evolution of the polyhedral volume ratio V{sub A}/V{sub B}. - Graphical abstract: Aniostropic thermal evolution of the lattice parameters and phase transition of LaFeO{sub 3}. Highlights: Black-Right-Pointing-Pointer The crystal structure of LaFeO{sub 3} is studied by HTXRD from RT to 1533 K. Black-Right-Pointing-Pointer A non-linear expansion across the Neel temperature is observed for LaFeO{sub 3}. Black-Right-Pointing-Pointer The ratio V{sub A}/V{sub B} is used to rationalize the thermal evolution of the structure.« less

Family Structure Transitions and Child Development: Instability, Selection, and Population Heterogeneity.

PubMed

Lee, Dohoon; McLanahan, Sara

2015-08-01

A growing literature documents the importance of family instability for child wellbeing. In this article, we use longitudinal data from the Fragile Families and Child Wellbeing Study to examine the impacts of family instability on children's cognitive and socioemotional development in early and middle childhood. We extend existing research in several ways: (1) by distinguishing between the number and types of family structure changes; (2) by accounting for time-varying as well as time-constant confounding; and (3) by assessing racial/ethnic and gender differences in family instability effects. Our results indicate that family instability has a causal effect on children's development, but the effect depends on the type of change, the outcome assessed, and the population examined. Generally speaking, transitions out of a two-parent family are more negative for children's development than transitions into a two-parent family. The effect of family instability is stronger for children's socioemotional development than for their cognitive achievement. For socioemotional development, transitions out of a two-parent family are more negative for white children, whereas transitions into a two-parent family are more negative for Hispanic children. These findings suggest that future research should pay more attention to the type of family structure transition and to population heterogeneity.

Family Structure Transitions and Child Development: Instability, Selection, and Population Heterogeneity

PubMed Central

Lee, Dohoon; McLanahan, Sara

2016-01-01

A growing literature documents the importance of family instability for child wellbeing. In this article, we use longitudinal data from the Fragile Families and Child Wellbeing Study to examine the impacts of family instability on children’s cognitive and socioemotional development in early and middle childhood. We extend existing research in several ways: (1) by distinguishing between the number and types of family structure changes; (2) by accounting for time-varying as well as time-constant confounding; and (3) by assessing racial/ethnic and gender differences in family instability effects. Our results indicate that family instability has a causal effect on children’s development, but the effect depends on the type of change, the outcome assessed, and the population examined. Generally speaking, transitions out of a two-parent family are more negative for children’s development than transitions into a two-parent family. The effect of family instability is stronger for children’s socioemotional development than for their cognitive achievement. For socioemotional development, transitions out of a two-parent family are more negative for white children, whereas transitions into a two-parent family are more negative for Hispanic children. These findings suggest that future research should pay more attention to the type of family structure transition and to population heterogeneity. PMID:27293242

A liquid-liquid transition in supercooled aqueous solution related to the HDA-LDA transition.

PubMed

Woutersen, Sander; Ensing, Bernd; Hilbers, Michiel; Zhao, Zuofeng; Angell, C Austen

2018-03-09

Simulations and theory suggest that the thermodynamic anomalies of water may be related to a phase transition between two supercooled liquid states, but so far this phase transition has not been observed experimentally because of preemptive ice crystallization. We used calorimetry, infrared spectroscopy, and molecular dynamics simulations to investigate a water-rich hydrazinium trifluoroacetate solution in which the local hydrogen bond structure surrounding a water molecule resembles that in neat water at elevated pressure, but which does not crystallize upon cooling. Instead, this solution underwent a sharp, reversible phase transition between two homogeneous liquid states. The hydrogen-bond structures of these two states are similar to those established for high- and low-density amorphous (HDA and LDA) water. Such structural similarity supports theories that predict a similar sharp transition in pure water under pressure if ice crystallization could be suppressed. Copyright © 2018 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

Adding structure to the transition process to advanced mathematical activity

NASA Astrophysics Data System (ADS)

Engelbrecht, Johann

2010-03-01

The transition process to advanced mathematical thinking is experienced as traumatic by many students. Experiences that students had of school mathematics differ greatly to what is expected from them at university. Success in school mathematics meant application of different methods to get an answer. Students are not familiar with logical deductive reasoning, required in advanced mathematics. It is necessary to assist students in this transition process, in moving from general to mathematical thinking. In this article some structure is suggested for this transition period. This essay is an argumentative exposition supported by personal experience and international literature. This makes this study theoretical rather than empirical.

Emulating JWST/NIRCam Exoplanet Transit Observations in a Testbed laboratory experiment

NASA Astrophysics Data System (ADS)

Touli-Lebreton, D.; Vasisht, G.; Smith, R.; Krist, J.; Beichman, C.

2014-03-01

The transit technique is used for the detection and characterization of exoplanets. The combination of a transit measurement with a radial velocity measurement gives information about a planet's radius and mass, respectively, leading to an estimate of the planet's density and therefore to its composition and evolutionary history. Spectroscopic observations of individual planets have revealed atomic and molecular species such as H2O, CO2 and CH4 in atmospheres of planets orbiting bright stars, e.g. Deming et al 2013. These transit observations require extremely precise photometry. For instance, Jupiter transit results to a 1% brightness decrease of a solar type star while the Earth causes only a 0.0084% decrease (84 ppm). In our controlled laboratory experiment, we use a H2RG detector, two lamps of variable intensity, along with spectral line and photometric simulation masks to emulate the signals from a star-only, from a planet-only and finally, from a combination of a planet + star. Two masks have been used to simulate spectra in monochromatic light. The masks are 1040 pixels in length with one mask having a 2-pixel width and the other a 10-pixel width. From many-hour long observing sequences we obtain time series photometry with deliberate offsets introduced to test sensitivity to pointing jitter and other effects. We can modify the star- planet brightness contrast by factors up to 104:1. With cross correlation techniques we calculate positional shifts which are then used to decorrelate the effects of vertical and lateral offsets due to turbulence and instrumental vibrations on the photometry. Using Principal Component Analysis (PCA), we reject correlated temporal noise to achieve a precision lower than 50 ppm (Clanton et al 2012). Testbed experiments are ongoing to provide quantitative information on the achievable spectroscopic precision using realistic exoplanet spectra with the goal to define optimized data acquisition sequences for use, for example, with the

Thermal structure and minor species distribution of Venus mesosphere by ALMA submm observations

NASA Astrophysics Data System (ADS)

Piccialli, Arianna; Moreno, Raphael; Encrenaz, Therese; Fouchet, Thierry; Lellouch, Emmanuel; Moullet, Arielle; Widemann, Thomas

2015-11-01

Venus upper atmosphere (70-150 km altitude) is a transition region characterized by a complex dynamics: strong retrograde zonal winds dominate the lower mesosphere while a solar-to-antisolar circulation is observed in the upper mesosphere/lower thermosphere. In addition, photochemical processes play an important role at these altitudes and affect the thermal structure and chemical stability of the entire atmosphere. Sulfur dioxide and water vapor are key species in the photochemical cycles taking place in the troposphere and mesosphere of Venus. They are carried by convective transport, together with the Hadley circulation, up to about 60 km where SO2 is photodissociated and oxydated, leading to the formation of H2SO4 which condenses in the clouds enshrouding the planet. Previous observations obtained by several instruments on board Venus Express and during ground-based campaigns have shown evidence of strong temporal variations, both on day-to-day as well as longer timescales, of density, temperature and SO2 abundance. Such strong variability is still not well understood.Submillimeter observations obtained with the Atacama Large Millimeter Array (ALMA) offer the possibility of probing Venus upper mesosphere and of monitoring minor species, winds and the thermal structure. A first set of observations was obtained on November 14, 15, 26 and 27, 2011 during the first ALMA Early Science observation cycle. These observations targeted SO2, SO, HDO and CO transitions around 345 GHz during four sequences of 30 minutes each. The Venus’ disk was about 11” with an illumination factor of 90%, so that mostly the dayside of the planet was mapped.Assuming nominal night-time and dayside CO abundance profiles from Clancy et al. 2013, we retrieved vertical temperature profiles over the entire disk as a function of latitude and local time for the four days of observation. Temperature profiles were later used to derive the abundances of minor species (HDO, SO, SO2) in each pixel

Structure Dependence of Lysosomal Transit of Chitosan-Based Polyplexes for Gene Delivery.

PubMed

Thibault, Marc; Lavertu, Marc; Astolfi, Mélina; Buschmann, Michael D

2016-10-01

Chitosan-based polyplexes are known to traffic through lysosomes for a relatively long time, independent of the degree of deacetylation (DDA) and the number average molecular weight (Mn) of the polymer, even though both of these parameters have profound effects on polyplex stability and transfection efficiency. A better understanding of the lysosomal barrier is paramount to the rational design of vectors capable of overcoming obstacles to transgene expression. The aim of the present study was to investigate if lysosomal transit affects chitosan-based polyplex transfection efficiency in a structure-dependent (DDA, Mn) manner. Toward this end, we analyzed the effects of intracellular trafficking modifying agents on transfection efficiency and intracellular vesicular trafficking of polyplexes with different structural properties and stabilities or nucleic acid binding affinity. The use of agents that modify endosome/lysosome acidification and transit processes by distinct mechanisms and their effect on cell viability, polyplex uptake, vesicular trafficking, and transfection efficiency revealed novel and strong chitosan structure-dependent consequences of lysosomal transit. Inhibiting lysosomal transit using chloroquine significantly increased the efficiency of unstable polyplexes, while having minimal effects for polyplexes with intermediate or high stability. In parallel, specifically inhibiting the acidification of vesicles abrogated transfection for all formulations, suggesting that vesicular acidification is essential to promote transfection, most probably by facilitating lysosomal escape. These results provide novel insights into the structure-performance relationship of chitosan-based gene delivery systems.

Electronic structure and quantum spin fluctuations at the magnetic phase transition in MnSi

NASA Astrophysics Data System (ADS)

Povzner, A. A.; Volkov, A. G.; Nogovitsyna, T. A.

2018-05-01

The effect of spin fluctuations on the heat capacity and homogeneous magnetic susceptibility of the chiral magnetic MnSi in the vicinity of magnetic transition has been investigated by using the free energy functional of the coupled electron and spin subsystems and taking into account the Dzyaloshinsky-Moriya interaction. For helical ferromagnetic ordering, we found that zero-point fluctuations of the spin density are large and comparable with fluctuations of the non-uniform magnetization. The amplitude of zero-point spin fluctuations shows a sharp decrease in the region of the magnetic phase transition. It is shown that sharp decrease of the amplitude of the quantum spin fluctuations results in the lambda-like maxima of the heat capacity and the homogeneous magnetic susceptibility. Above the temperature of the lambda anomaly, the spin correlation radius becomes less than the period of the helical structure and chiral fluctuations of the local magnetization appear. It is shown that formation of a "shoulder" on the temperature dependence of the heat capacity is due to disappearance of the local magnetization. Our finding allows to explain the experimentally observed features of the magnetic phase transition of MnSi as a result of the crossover of quantum and thermodynamic phase transitions.

Role of cooperative structural distortions in the metal--insulator transitions of perovskite ferrates

NASA Astrophysics Data System (ADS)

Cammarata, Antonio; Rondinelli, James

2012-02-01

Transition-metal oxides within the perovskite crystal family exhibit strong electron--electron correlation effects that coexist with complex structural distortions, leading to metal-insulator (MI) transitions. Using first-principles density functional calculations, we investigate the effects of cooperative octahedral rotations and dilations/contractions on the charge-ordering MI-transition in CaFeO3. By calculating the evolution in the lattice phonons, which describe the different octahedral distortions present in the low-symmetry monoclinic phase of CaFeO3 with increasing electron correlation, we show that the MI-transition results from a complex interplay between these modes and correlation effects. We combine this study with group theoretical tools to disentangle the electron--lattice interactions by computing the evolution in the low-energy electronic band structure with the lattice phonons, demonstrating the MI-transition in CaFeO3 proceeds through a symmetry-lowering transition driven by a cooperative three-dimensional octahedral dilation/contraction pattern. Finally, we suggest a possible route by which to control the charge ordering by fine-tuning the electron--lattice coupling.

Observation of a Pseudogap in the Vicinity of the Metal-Insulator Transition in the Perovskite-type Vanadium Oxides Nd1-xSrxVO3

NASA Astrophysics Data System (ADS)

Yamamoto, Shintaro; Ootsuki, Daiki; Shimonaka, Daiya; Shibata, Daisuke; Kodera, Kenjiro; Okawa, Mario; Saitoh, Tomohiko; Horio, Masafumi; Fujimori, Atsushi; Kumigashira, Hiroshi; Ono, Kanta; Ikenaga, Eiji; Miyasaka, Shigeki; Tajima, Setsuko; Yoshida, Teppei

2018-02-01

We have performed a photoemission study of the Mott-Hubbard system Nd1-xSrxVO3 (x = 0.20 and 0.30) to investigate the electronic structure in the vicinity of the metal-insulator transition. By using bulk sensitive hard X-ray photoemission spectroscopy, we have observed a large coherent spectral weight near the Fermi level compared to those observed with surface-sensitive low photons. In particular, a pseudogap with an energy of ˜0.2 eV has been observed near the Fermi level, which is consistent with a prediction with a dynamical cluster approximation calculation. In order to understand the characteristic features in the Mott-Hubbard-type metal-insulator transition, particularly the pseudogap opening at x = 0.2 and 0.3, a phenomenological model of the self-energy has been proposed.

Stabilization of Lithium Transition Metal Silicates in the Olivine Structure

DOE PAGES

Sun, Xiaoqi; Tripathi, Rajesh; Popov, Guerman; ...

2017-07-28

While olivine LiFePO 4 shows amongst the best electrochemical properties of Li-ion positive electrodes with respect to rate behavior owing to facile Li + migration pathways in the framework, replacing the [PO 4] 3- polyanion with a silicate [SO 4] 4- moitie in olivine is desirable. This would allow additional balancing alkali content and hence electron transfer, and increase the capacity. We demonstrate the first stabilization of a lithium transition-metal silicate (as a pure silicate) in the olivine structure type. Using LiInSiO 4 and LiScSiO 4 as the parent materials, transition metal (Mn, Fe, Co) substitutions on the In/Sc sitemore » were investigated by computational modelling via atomic scale simulation. Transition metal substitution was found to be only favourable for Co, a finding confirmed by the successful solid state synthesis of olivine LixInyCo 2-x-ySiO 4. Finally, the stabilization of the structure was achieved by entropy provided by cation disorder.« less

Elucidating the pH-Dependent Structural Transition of T7 Bacteriophage Endolysin.

PubMed

Sharma, Meenakshi; Kumar, Dinesh; Poluri, Krishna Mohan

2016-08-23

Bacteriophages are the most abundant and diverse biological entities on earth. Bacteriophage endolysins are unique peptidoglycan hydrolases and have huge potential as effective enzybiotics in various infectious models. T7 bacteriophage endolysin (T7L), also known as N-acetylmuramoyl-l-alanine amidase or T7 lysozyme, is a 17 kDa protein that lyses a range of Gram-negative bacteria by hydrolyzing the amide bond between N-acetylmuramoyl residues and the l-alanine of the peptidoglycan layer. Although the activity profiles of several of the T7 family members have been known for many years, the molecular basis for their pH-dependent differential activity is not clear. In this study, we explored the pH-induced structural, stability, and activity characteristics of T7L by applying a variety of biophysical techniques and protein nuclear magnetic resonance (NMR) spectroscopy. Our studies established a reversible structural transition of T7L below pH 6 and the formation of a partially denatured conformation at pH 3. This low-pH conformation is thermally stable and exposed its hydrophobic pockets. Further, NMR relaxation measurements and structural analysis unraveled that T7L is highly dynamic in its native state and a network of His residues are responsible for the observed pH-dependent conformational dynamics and transitions. As bacteriophage chimeric and engineered endolysins are being developed as novel therapeutics against multiple drug resistance pathogens, we believe that our results are of great help in designing these entities as broadband antimicrobial and/or antibacterial agents.

Observations of a mode transition in a hydrogen hollow cathode discharge using phase resolved optical emission spectroscopy

NASA Astrophysics Data System (ADS)

Dixon, Sam; Charles, Christine; Dedrick, James; Gans, Timo; O'Connell, Deborah; Boswell, Rod

2014-07-01

Two distinct operational modes are observed in a radio frequency (rf) low pressure hydrogen hollow cathode discharge. The mode transition is characterised by a change in total light emission and differing expansion structures. An intensified CCD camera is used to make phase resolved images of Balmer α emission from the discharge. The low emission mode is consistent with a typical γ discharge, and appears to be driven by secondary electrons ejected from the cathode surface. The bright mode displays characteristics common to an inductive discharge, including increased optical emission, power factor, and temperature of the H2 gas. The bright mode precipitates the formation of a stationary shock in the expansion, observed as a dark region adjacent to the source-chamber interface.

Convection and Easterly Wave Structure Observed in the Eastern Pacific Warm-Pool during EPIC-2001

NASA Technical Reports Server (NTRS)

Peterson, Walter A.; Cifelli, R.; Boccippio, D.; Rutledge, S. A.; Fairall, C. W.; Arnold, James E. (Technical Monitor)

2002-01-01

(leading the peak in CAPE). From a radar echo coverage perspective, larger areas of light rain and slightly larger (10%) area averaged rain rates occurred in the vicinity of, and just behind, the trough axes in southerly flow. Importantly, the transition in convective structure observed across the trough axis when considered with the relatively small change in area mean rain rates suggests the presence of a transition in the vertical structure of diabatic heating across the easterly waves examined. The inferred transition in heating structure is supported by radar diagnosed divergence profiles that exhibit convective (stratiform) characteristics ahead of (behind) the trough.

Superconductivity versus structural phase transition in the closely related Bi 2Rh 3.5S 2 and Bi 2Rh 3S 2

DOE PAGES

Kaluarachchi, Udhara S.; Xie, Weiwei; Lin, Qisheng; ...

2015-05-19

Single crystals of Bi 2Rh 3S 2 and Bi 2Rh 3.5S 2 were synthesized by solution growth, and the crystal structures and thermodynamic and transport properties of both compounds were studied. In the case of Bi 2Rh 3S 2, a structural first-order transition at around 165 K is identified by single-crystal diffraction experiments, with clear signatures visible in resistivity, magnetization, and specific heat data. No superconducting transition for Bi 2Rh 3S 2 was observed down to 0.5 K. In contrast, no structural phase transition at high temperature was observed for Bi 2Rh 3.5S 2; however, bulk superconductivity with a criticalmore » temperature, T c ≈ 1.7 K, was observed. The Sommerfeld coefficient γ and the Debye temperature (Θ D) were found to be 9.41 mJ mol –1K –2 and 209 K, respectively, for Bi 2Rh 3S 2, and 22 mJ mol –1K –2 and 196 K, respectively, for Bi 2Rh 3.5S 2. As a result, the study of the specific heat in the superconducting state of Bi 2Rh 3.5S 2 suggests that Bi 2Rh 3.5S 2 is a weakly coupled, BCS superconductor.« less

Phase transition studies of germanium to 1. 25 Mbar

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

Vohra, Y.K.; Brister, K.E.; Desgreniers, S.

1986-05-05

New phase transitions in Ge were observed by energy-dispersive x-ray diffraction techniques for pressures up to 125 GPa (1.25 Mbar) as follows: the ..beta..-Sn structure to the simple hexagonal (sh) phase at 75 +- 3 GPa and to the double hexagonal close-packed structure (dhcp) at 102 +- 5 GPa. These are the highest pressures for which a crystalline structure change has been directly observed in any material by x-ray diffraction. Total-energy pseudopotential calculations predict 84 +- 10 GPa for the ..beta..-Sn to sh phase transition and 105 +- 21 GPa for sh to hcp (not dhcp) transition. The role ofmore » 3d core electrons in increasing the transformation pressures in Ge, as compared to Si, is emphasized.« less

Analysis of Some New Electronic Transitions Observed Using Intracavity Laser Spectroscopy (ils): Possible Identification of HCuN

NASA Astrophysics Data System (ADS)

Harms, Jack C.; Grames, Ethan M.; O'Brien, Leah C.; O'Brien, James J.

2017-06-01

Four new electronic transitions with blue-degraded bandheads were observed in the orange-red region of the visible spectrum. The transitions were observed in the plasma discharge of a hollow copper cathode placed within the cavity of a tunable dye laser system, allowing molecular absorbance to be enhanced upon laser amplification. To produce the molecules, the surface of the copper cathode was soaked in a dilute ammonia solution prior to installation, and 1 torr of H_2 was used as the sputter gas in the dc plasma discharge. The bandheads were observed at 16,560 \\wn, 16,485 \\wn, 16,027 \\wn, and 15,960 \\wn. Using 1.5 torr of D_2 as the sputter gas resulted in a -3 \\wn shift in origin for the bands in the 16,000 \\wn region. Four rotational branches have been identified in each transition, and the transitions have been fit to independent ^{2}Σ - ^{2}Π transitions using PGOPHER, with spin-orbit splittings in the Hund's case (a) Π-states of -71.2 \\wn and -65.4 \\wn. The transitions have tentatively been assigned to HCuN. Results of this analysis will be presented.

Experimental Observation of the Aubry Transition in Two-Dimensional Colloidal Monolayers

NASA Astrophysics Data System (ADS)

Brazda, T.; Silva, A.; Manini, N.; Vanossi, A.; Guerra, R.; Tosatti, E.; Bechinger, C.

2018-01-01

The possibility to achieve entirely frictionless, i.e., superlubric, sliding between solids holds enormous potential for the operation of mechanical devices. At small length scales, where mechanical contacts are well defined, Aubry predicted a transition from a superlubric to a pinned state when the mechanical load is increased. Evidence for this intriguing Aubry transition (AT), which should occur in one dimension (1D) and at zero temperature, was recently obtained in few-atom chains. Here, we experimentally and theoretically demonstrate the occurrence of the AT in an extended two-dimensional (2D) system at room temperature using a colloidal monolayer on an optical lattice. Unlike the continuous nature of the AT in 1D, we observe a first-order transition in 2D leading to a coexistence regime of pinned and unpinned areas. Our data demonstrate that the original concept of Aubry not only survives in 2D but is relevant for the design of nanoscopic machines and devices at ambient temperature.

Structure-Reactivity Relationships in Multi-Component Transition Metal Oxide Catalysts FINAL Report

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

Altman, Eric I.

2015-10-06

the individual binary oxides and to the structure and properties of transition metal oxide clusters. For the latter, surprising results were found including the observation that small clusters can actually be orders of magnitude more difficult than bulk materials to oxidize and that even weak substrate interactions can dictate the structure and reactivity of the oxide clusters. It was shown that these results could be explained in terms of simple thermodynamic arguments that extend to materials beyond the Co oxide system studied.« less

A stochastic estimation procedure for intermittently-observed semi-Markov multistate models with back transitions.

PubMed

Aralis, Hilary; Brookmeyer, Ron

2017-01-01

Multistate models provide an important method for analyzing a wide range of life history processes including disease progression and patient recovery following medical intervention. Panel data consisting of the states occupied by an individual at a series of discrete time points are often used to estimate transition intensities of the underlying continuous-time process. When transition intensities depend on the time elapsed in the current state and back transitions between states are possible, this intermittent observation process presents difficulties in estimation due to intractability of the likelihood function. In this manuscript, we present an iterative stochastic expectation-maximization algorithm that relies on a simulation-based approximation to the likelihood function and implement this algorithm using rejection sampling. In a simulation study, we demonstrate the feasibility and performance of the proposed procedure. We then demonstrate application of the algorithm to a study of dementia, the Nun Study, consisting of intermittently-observed elderly subjects in one of four possible states corresponding to intact cognition, impaired cognition, dementia, and death. We show that the proposed stochastic expectation-maximization algorithm substantially reduces bias in model parameter estimates compared to an alternative approach used in the literature, minimal path estimation. We conclude that in estimating intermittently observed semi-Markov models, the proposed approach is a computationally feasible and accurate estimation procedure that leads to substantial improvements in back transition estimates.

A theoretical study of the structure and stability of borohydride on 3d transition metals

NASA Astrophysics Data System (ADS)

Arevalo, Ryan Lacdao; Escaño, Mary Clare Sison; Gyenge, Elod; Kasai, Hideaki

2012-12-01

The adsorption of borohydride on 3d transition metals (Cr, Mn, Fe, Co, Ni and Cu) was studied using first principles calculations within spin-polarized density functional theory. Magnetic effect on the stability of borohydride is noted. Molecular adsorption is favorable on Co, Ni and Cu, which is characterized by the strong s-dzz hybridization of the adsorbate-substrate states. Dissociated adsorption structure yielding one or two H adatom fragments on the surface is observed for Cr, Mn and Fe.

Coherent structures and flow topology of transitional separated-reattached flow over two and three dimensional geometrical shapes

NASA Astrophysics Data System (ADS)

Diabil, Hayder Azeez; Li, Xin Kai; Abdalla, Ibrahim Elrayah

2017-09-01

Large-scale organized motions (commonly referred to coherent structures) and flow topology of a transitional separated-reattached flow have been visualised and investigated using flow visualisation techniques. Two geometrical shapes including two-dimensional flat plate with rectangular leading edge and three-dimensional square cylinder are chosen to shed a light on the flow topology and present coherent structures of the flow over these shapes. For both geometries and in the early stage of the transition, two-dimensional Kelvin-Helmholtz rolls are formed downstream of the leading edge. They are observed to be twisting around the square cylinder while they stay flat in the case of the two-dimensional flat plate. For both geometrical shapes, the two-dimensional Kelvin-Helmholtz rolls move downstream of the leading edge and they are subjected to distortion to form three-dimensional hairpin structures. The flow topology in the flat plate is different from that in the square cylinder. For the flat plate, there is a merging process by a pairing of the Kelvin-Helmholtz rolls to form a large structure that breaks down directly into many hairpin structures. For the squire cylinder case, the Kelvin-Helmholtz roll evolves topologically to form a hairpin structure. In the squire cylinder case, the reattachment length is much shorter and a forming of the three-dimensional structures is closer to the leading edge than that in the flat plate case.

Pressure-induced structural and electronic transitions, metallization, and enhanced visible-light responsiveness in layered rhenium disulphide

NASA Astrophysics Data System (ADS)

Wang, Pei; Wang, Yonggang; Qu, Jingyu; Zhu, Qiang; Yang, Wenge; Zhu, Jinlong; Wang, Liping; Zhang, Weiwei; He, Duanwei; Zhao, Yusheng

2018-06-01

Triclinic rhenium disulphide (Re S2 ) is a promising candidate for postsilicon electronics because of its unique optic-electronic properties. The electrical and optical properties of Re S2 under high pressure, however, remain unclear. Here we present a joint experimental and theoretical study on the structure, electronic, and vibrational properties, and visible-light responses of Re S2 up to 50 GPa. There is a direct-to-indirect band-gap transition in 1 T -Re S2 under low-pressure regime up to 5 GPa. Upon further compression, 1 T -Re S2 undergoes a structural transition to distorted-1 T' phase at 7.7 GPa, followed by the isostructural metallization at 38.5 GPa. Both in situ Raman spectrum and electronic structure analysis reveal that interlayer sulfur-sulfur interaction is greatly enhanced during compression, leading to the remarkable modifications on the electronic properties observed in our subsequent experimental measurements, such as band-gap closure and enhanced photoresponsiveness. This study demonstrates the critical role of pressure in tuning materials properties and the potential usage of layered Re S2 for pressure-responsive optoelectronic applications.

Lanthanum induced B-to-Z transition in self-assembled Y-shaped branched DNA structure

PubMed Central

Nayak, Ashok K.; Mishra, Aseem; Jena, Bhabani S.; Mishra, Barada K.; Subudhi, Umakanta

2016-01-01

Controlled conversion of right-handed B-DNA to left-handed Z-DNA is one of the greatest conformational transitions in biology. Recently, the B-Z transition has been explored from nanotechnological points of view and used as the driving machinery of many nanomechanical devices. Using a combination of CD spectroscopy, fluorescence spectroscopy, and PAGE, we demonstrate that low concentration of lanthanum chloride can mediate B-to-Z transition in self-assembled Y-shaped branched DNA (bDNA) structure. The transition is sensitive to the sequence and structure of the bDNA. Thermal melting and competitive dye binding experiments suggest that La3+ ions are loaded to the major and minor grooves of DNA and stabilize the Z-conformation. Our studies also show that EDTA and EtBr play an active role in reversing the transition from Z-to-B DNA. PMID:27241949

Lanthanum induced B-to-Z transition in self-assembled Y-shaped branched DNA structure

NASA Astrophysics Data System (ADS)

Nayak, Ashok K.; Mishra, Aseem; Jena, Bhabani S.; Mishra, Barada K.; Subudhi, Umakanta

2016-05-01

Controlled conversion of right-handed B-DNA to left-handed Z-DNA is one of the greatest conformational transitions in biology. Recently, the B-Z transition has been explored from nanotechnological points of view and used as the driving machinery of many nanomechanical devices. Using a combination of CD spectroscopy, fluorescence spectroscopy, and PAGE, we demonstrate that low concentration of lanthanum chloride can mediate B-to-Z transition in self-assembled Y-shaped branched DNA (bDNA) structure. The transition is sensitive to the sequence and structure of the bDNA. Thermal melting and competitive dye binding experiments suggest that La3+ ions are loaded to the major and minor grooves of DNA and stabilize the Z-conformation. Our studies also show that EDTA and EtBr play an active role in reversing the transition from Z-to-B DNA.

Evaluating transition state structures of vanadium-phosphatase protein complexes using shape analysis.

PubMed

Sánchez-Lombardo, Irma; Alvarez, Santiago; McLauchlan, Craig C; Crans, Debbie C

2015-06-01

Shape analysis of coordination complexes is well-suited to evaluate the subtle distortions in the trigonal bipyramidal (TBPY-5) geometry of vanadium coordinated in the active site of phosphatases and characterized by X-ray crystallography. Recent studies using the tau (τ) analysis support the assertion that vanadium is best described as a trigonal bipyramid, because this geometry is the ideal transition state geometry of the phosphate ester substrate hydrolysis (C.C. McLauchlan, B.J. Peters, G.R. Willsky, D.C. Crans, Coord. Chem. Rev. http://dx.doi.org/10.1016/j.ccr.2014.12.012 ; D.C. Crans, M.L. Tarlton, C.C. McLauchlan, Eur. J. Inorg. Chem. 2014, 4450-4468). Here we use continuous shape measures (CShM) analysis to investigate the structural space of the five-coordinate vanadium-phosphatase complexes associated with mechanistic transformations between the tetrahedral geometry and the five-coordinate high energy TBPY-5 geometry was discussed focusing on the protein tyrosine phosphatase 1B (PTP1B) enzyme. No evidence for square pyramidal geometries was observed in any vanadium-protein complexes. The shape analysis positioned the metal ion and the ligands in the active site reflecting the mechanism of the cleavage of the organic phosphate in a phosphatase. We identified the umbrella distortions to be directly on the reaction path between tetrahedral phosphate and the TBPY-5-types of high-energy species. The umbrella distortions of the trigonal bipyramid are therefore identified as being the most relevant types of transition state structures for the phosphoryl group transfer reactions for phosphatases and this may be related to the possibility that vanadium is an inhibitor for enzymes that support both exploded and five-coordinate transition states. Copyright © 2015 Elsevier Inc. All rights reserved.

VO{sub 2} (A): Reinvestigation of crystal structure, phase transition and crystal growth mechanisms

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

Rao Popuri, Srinivasa; University of Bordeaux, ICMCB, UPR 9048, F-33608 Pessac; National Institute for Research and Development in Electrochemistry and Condensed Matter, Timisoara, Plautius Andronescu Str. No. 1, 300224 Timisoara

2014-05-01

Well crystallized VO{sub 2} (A) microrods were grown via a single step hydrothermal reaction in the presence of V{sub 2}O{sub 5} and oxalic acid. With the advantage of high crystalline samples, we propose P4/ncc as an appropriate space group at room temperature. From morphological studies, we found that the oriented attachment and layer by layer growth mechanisms are responsible for the formation of VO{sub 2} (A) micro rods. The structural and electronic transitions in VO{sub 2} (A) are strongly first order in nature, and a marked difference between the structural transition temperatures and electronic transitions temperature was evidenced. The reversiblemore » intra- (LTP-A to HTP-A) and irreversible inter- (HTP-A to VO{sub 2} (M1)) structural phase transformations were studied by in-situ powder X-ray diffraction. Attempts to increase the size of the VO{sub 2} (A) microrods are presented and the possible formation steps for the flower-like morphologies of VO{sub 2} (M1) are described. - Graphical abstract: Using a single step and template free hydrothermal synthesis, well crystallized VO{sub 2} (A) microrods were prepared and the P4/ncc space group was assigned to the room temperature crystal structure. Reversible and irreversible phase transitions among different VO{sub 2} polymorphs were identified and their progressive nature was highlighted. Attempts to increase the microrods size, involving layer by layer formation mechanisms, are presented. - Highlights: • Highly crystallized VO{sub 2} (A) microrods were grown via a single step hydrothermal process. • The P4/ncc space group was determined for VO{sub 2} (A) at room temperature. • The electronic structure and progressive nature of the structural phase transition were investigated. • A weak coupling between structural and electronic phase transitions was identified. • Different crystallite morphologies were discussed in relation with growth mechanisms.« less

Geometric structure and information change in phase transitions

NASA Astrophysics Data System (ADS)

Kim, Eun-jin; Hollerbach, Rainer

2017-06-01

We propose a toy model for a cyclic order-disorder transition and introduce a geometric methodology to understand stochastic processes involved in transitions. Specifically, our model consists of a pair of forward and backward processes (FPs and BPs) for the emergence and disappearance of a structure in a stochastic environment. We calculate time-dependent probability density functions (PDFs) and the information length L , which is the total number of different states that a system undergoes during the transition. Time-dependent PDFs during transient relaxation exhibit strikingly different behavior in FPs and BPs. In particular, FPs driven by instability undergo the broadening of the PDF with a large increase in fluctuations before the transition to the ordered state accompanied by narrowing the PDF width. During this stage, we identify an interesting geodesic solution accompanied by the self-regulation between the growth and nonlinear damping where the time scale τ of information change is constant in time, independent of the strength of the stochastic noise. In comparison, BPs are mainly driven by the macroscopic motion due to the movement of the PDF peak. The total information length L between initial and final states is much larger in BPs than in FPs, increasing linearly with the deviation γ of a control parameter from the critical state in BPs while increasing logarithmically with γ in FPs. L scales as |lnD | and D-1 /2 in FPs and BPs, respectively, where D measures the strength of the stochastic forcing. These differing scalings with γ and D suggest a great utility of L in capturing different underlying processes, specifically, diffusion vs advection in phase transition by geometry. We discuss physical origins of these scalings and comment on implications of our results for bistable systems undergoing repeated order-disorder transitions (e.g., fitness).

Geometric structure and information change in phase transitions.

PubMed

Kim, Eun-Jin; Hollerbach, Rainer

2017-06-01

We propose a toy model for a cyclic order-disorder transition and introduce a geometric methodology to understand stochastic processes involved in transitions. Specifically, our model consists of a pair of forward and backward processes (FPs and BPs) for the emergence and disappearance of a structure in a stochastic environment. We calculate time-dependent probability density functions (PDFs) and the information length L, which is the total number of different states that a system undergoes during the transition. Time-dependent PDFs during transient relaxation exhibit strikingly different behavior in FPs and BPs. In particular, FPs driven by instability undergo the broadening of the PDF with a large increase in fluctuations before the transition to the ordered state accompanied by narrowing the PDF width. During this stage, we identify an interesting geodesic solution accompanied by the self-regulation between the growth and nonlinear damping where the time scale τ of information change is constant in time, independent of the strength of the stochastic noise. In comparison, BPs are mainly driven by the macroscopic motion due to the movement of the PDF peak. The total information length L between initial and final states is much larger in BPs than in FPs, increasing linearly with the deviation γ of a control parameter from the critical state in BPs while increasing logarithmically with γ in FPs. L scales as |lnD| and D^{-1/2} in FPs and BPs, respectively, where D measures the strength of the stochastic forcing. These differing scalings with γ and D suggest a great utility of L in capturing different underlying processes, specifically, diffusion vs advection in phase transition by geometry. We discuss physical origins of these scalings and comment on implications of our results for bistable systems undergoing repeated order-disorder transitions (e.g., fitness).

Cook, Green, Maskelyne and the 1769 transit of Venus: the legacy of the Tahitian observations

NASA Astrophysics Data System (ADS)

Orchiston, Wayne

2017-04-01

The 1769 transit of Venus was seen by astronomers as an important opportunity to pin down a figure for the solar parallax (P), and thus establish the Astronomical Unit and the size of the Solar System. Britain therefore mounted a number of expeditions, the most important of which was led by Lieutenant James Cook in the Endeavour, with Tahiti as the intended observing location. In this paper we trace the planning that preceded this expedition; provide biographical accounts of the Endeavour's two astronomers and others who also carried out astronomical observations; describe the astronomical instruments taken on the voyage; document the various transit observations; and track the post-transit path of the Endeavour as it returned to England. We then discuss the values of P that derived from this expedition and others, and end the paper by examining a number of research issues relating to the astronomical aspects of Cook's voyage that have yet to be resolved.

Ground-based transit observations of the super-Earth GJ 1214 b

NASA Astrophysics Data System (ADS)

Cáceres, C.; Kabath, P.; Hoyer, S.; Ivanov, V. D.; Rojo, P.; Girard, J. H.; Miller-Ricci Kempton, E.; Fortney, J. J.; Minniti, D.

2014-05-01

Context. GJ 1214 b is one of the few known transiting super-Earth-sized exoplanets with a measured mass and radius. It orbits an M-dwarf, only 14.55 pc away, making it a favorable candidate for follow-up studies. However, the composition of GJ 1214 b's mysterious atmosphere has yet to be fully unveiled. Aims: Our goal is to distinguish between the various proposed atmospheric models to explain the properties of GJ 1214 b: hydrogen-rich or hydrogen-He mix, or a heavy molecular weight atmosphere with reflecting high clouds, as latest studies have suggested. Methods: Wavelength-dependent planetary radii measurements from the transit depths in the optical/NIR are the best tool to investigate the atmosphere of GJ 1214 b. We present here (i) photometric transit observations with a narrow-band filter centered on 2.14 μm and a broad-band I-Bessel filter centered on 0.8665 μm, and (ii) transmission spectroscopy in the H and K atmospheric windows that cover three transits. The photometric and spectrophotometric time series obtained were analyzed with MCMC simulations to measure the planetary radii as a function of wavelength. We determined radii ratios of 0.1173-0.0024+0.0022 for I-Bessel and 0.11735-0.00076+0.00072 at 2.14 μm. Results: Our measurements indicate a flat transmission spectrum, in agreement with the last atmospheric models that favor featureless spectra with clouds and high molecular weight compositions. Based on observations obtained at the Southern Astrophysical Research (SOAR) Telescope, which is a joint project of the Ministério da Ciência, Tecnologia, e Inovação (MCTI) da República Federativa do Brasil, the US National Optical Astronomy Observatory (NOAO), the University of North Carolina at Chapel Hill (UNC), and Michigan State University (MSU). SofI results are based on observations made with ESO Telescopes at the La Silla Paranal Observatory under programme ID 087.C-0509.Tables of the lightcurve data are only available at the CDS via anonymous

The Electronic Structure of Transition Metal Coated Fullerenes

NASA Astrophysics Data System (ADS)

Patton, David C.; Pederson, Mark R.; Kaxiras, Efthimios

1998-03-01

Clusters composed of fullerene molecules with an outer shell of transition metal atoms in the composition C_60M_62 (M being a transition metal) have been produced with laser vaporisation techniques(F. Tast, N. Malinowski, S. Frank, M. Heinebrodt, I.M.L. Billas, and T. P. Martin, Z. Phys D 40), 351 (1997).. We have studied several of these very large systems with a parallel version of the all-electron NRLMOL cluster code. Optimized geometries of the metal encased fullerenes C_60Ti_62 and C_60V_62 are presented along with their HOMO-LUMO gaps, electron affinities, ionization energies, and cohesive energies. We compare the stability of these clusters to relaxed met-car structures (e.g. Ti_8C_12) and to relaxed rocksalt metal-carbide fragments (TiC)n with n=8 and 32. In addition to metal-coated fullerenes we consider the possibility of a trilayered structure consisting of a small shell of metal atoms enclosed by a metal coated fullerene. The nature of bonding in these systems is analyzed by studying the electronic charge distributions.

Experimental Identification of Electric Field Excitation Mechanisms in a Structural Transition of Tokamak Plasmas

PubMed Central

Kobayashi, T.; Itoh, K.; Ido, T.; Kamiya, K.; Itoh, S.-I.; Miura, Y.; Nagashima, Y.; Fujisawa, A.; Inagaki, S.; Ida, K.; Hoshino, K.

2016-01-01

Self-regulation between structure and turbulence, which is a fundamental process in the complex system, has been widely regarded as one of the central issues in modern physics. A typical example of that in magnetically confined plasmas is the Low confinement mode to High confinement mode (L-H) transition, which is intensely studied for more than thirty years since it provides a confinement improvement necessary for the realization of the fusion reactor. An essential issue in the L-H transition physics is the mechanism of the abrupt “radial” electric field generation in toroidal plasmas. To date, several models for the L-H transition have been proposed but the systematic experimental validation is still challenging. Here we report the systematic and quantitative model validations of the radial electric field excitation mechanism for the first time, using a data set of the turbulence and the radial electric field having a high spatiotemporal resolution. Examining time derivative of Poisson’s equation, the sum of the loss-cone loss current and the neoclassical bulk viscosity current is found to behave as the experimentally observed radial current that excites the radial electric field within a few factors of magnitude. PMID:27489128

Pressure-induced structural and semiconductor-semiconductor transitions in C o0.5M g0.5C r2O4

NASA Astrophysics Data System (ADS)

Rahman, S.; Saqib, Hajra; Zhang, Jinbo; Errandonea, D.; Menéndez, C.; Cazorla, C.; Samanta, Sudeshna; Li, Xiaodong; Lu, Junling; Wang, Lin

2018-05-01

The effect of pressure on the structural, vibrational, and electronic properties of Mg-doped Cr bearing spinel C o0.5M g0.5C r2O4 was studied up to 55 GPa at room-temperature using x-ray diffraction, Raman spectroscopy, electrical transport measurements, and ab initio calculations. We found that the ambient-pressure phase is cubic (spinel-type, F d 3 ¯m ) and underwent a pressure-induced structural transition to a tetragonal phase (space group I 4 ¯m 2 ) above 28 GPa. The ab initio calculation confirmed this first-order phase transition. The resistivity of the sample decreased at low pressures with the existence of a low-pressure (LP) phase and started to increase with the emergence of a high-pressure (HP) phase. The temperature dependent resistivity experiments at different pressures illustrated the wide band gap semiconducting nature of both the LP and HP phases with different activation energies, suggesting a semiconductor-semiconductor transition at HP. No evidence of chemical decomposition or a semiconductor-metal transition was observed in our studies.

Warps and intra-cavity kinematics in transition disks

NASA Astrophysics Data System (ADS)

Casassus, S.

2017-07-01

The inferrence of radial gaps in the "transition disk" stage of protoplanetary disk evolution motivates questions on their origin, and possible link to planet formation. This talk presented recent observations of cavities in transition disks. Here we report on the aspects related to the observations of warps, and on the structure and kinematics of the residual gas inside TD cavities.

Effect of tacticity on the structure and glass transition temperature of polystyrene adsorbed onto solid surfaces

NASA Astrophysics Data System (ADS)

Negash, Solomon; Tatek, Yergou B.; Tsige, Mesfin

2018-04-01

We have carried out atomistic (all-atom) molecular dynamics simulations to investigate the effect of tacticity on the structure and glass transition temperature (Tg) of polystyrene (PS) thin films adsorbed on two distinct types of solid substrates. The systems consist of thin films made of atactic, isotactic, and syndiotactic PS chains supported by graphite or hydroxylated α-quartz substrates, which are known to be atomically flat but chemically and structurally different. We have observed a marked dependence of the film structure on substrate type as well as on tacticity. For instance, rings' orientation near substrate surfaces depends on substrate type for atactic PS and isotactic PS films, while no such dependence is observed for syndiotactic PS films whose interfacial structure seems to result from their propensity to adopt the trans conformation rather than their specific interaction with the substrates. Moreover, our results indicate that glass transition temperatures of substrate supported polystyrene films are higher compared to those of the corresponding free-standing films. More specifically, PS films on graphite exhibit larger Tg values than those on α-quartz, and we have noticed that syndiotactic PS has the largest Tg irrespective of the substrate type. Furthermore, the local Tg in the region of the film in contact with the substrates shows a strong tacticity and substrate dependence, whereas no dependencies were found for the local Tg in the middle of the film. Substrate-film interaction energy and chains' dynamics near substrate-film interfaces were subsequently investigated in order to substantiate the obtained Tgs, and it was found that films with higher Tgs are strongly adsorbed on the substrates and/or exhibit smaller interfacial chains' dynamics essentially due to steric hindrance.

27Al-NMR studies of the structural phase transition in LaPd2Al2

NASA Astrophysics Data System (ADS)

Aoyama, Taisuke; Kobayashi, Fumiaki; Kotegawa, Hisashi; Tou, Hideki; Doležal, Petr; Kriegner, Dominik; Javorský, Pavel; Uhlířová, Klára

2018-05-01

We performed 27Al-NMR measurements for the CaBe2Ge2 type single crystalline LaPd2Al2 in the temperature range from 100 K to 5 K to investigate the origin of the structural phase transition. We found that the line profile of the 27Al-NMR spectrum does not change entirely on passing through the structural phase transition at Tst. Meanwhile, the peak position of the central line slightly change (≈ 30 ppm) below 70 K, suggesting the orbital shift changes below Tst. The present 27Al-NMR studies evidence that the local electronic state at Al site is hardly affected by the structural phase transition.

Pressure induced structural phase transition of OsB 2: First-principles calculations

NASA Astrophysics Data System (ADS)

Ren, Fengzhu; Wang, Yuanxu; Lo, V. C.

2010-04-01

Orthorhombic OsB 2 was synthesized at 1000 °C and its compressibility was measured by using the high-pressure X-ray diffraction in a Diacell diamond anvil cell from ambient pressure to 32 GPa [R.W. Cumberland, et al. (2005)]. First-principles calculations were performed to study the possibility of the phase transition of OsB 2. An analysis of the calculated enthalpy shows that orthorhombic OsB 2 can transfer to the hexagonal phase at 10.8 GPa. The calculated results with the quasi-harmonic approximation indicate that this phase transition pressure is little affected by the thermal effect. The calculated phonon band structure shows that the hexagonal P 6 3/ mmc structure (high-pressure phase) is stable for OsB 2. We expect the phase transition can be further confirmed by the experimental work.

Transition from two-dimensional photonic crystals to dielectric metasurfaces in the optical diffraction with a fine structure

PubMed Central

Rybin, Mikhail V.; Samusev, Kirill B.; Lukashenko, Stanislav Yu.; Kivshar, Yuri S.; Limonov, Mikhail F.

2016-01-01

We study experimentally a fine structure of the optical Laue diffraction from two-dimensional periodic photonic lattices. The periodic photonic lattices with the C4v square symmetry, orthogonal C2v symmetry, and hexagonal C6v symmetry are composed of submicron dielectric elements fabricated by the direct laser writing technique. We observe surprisingly strong optical diffraction from a finite number of elements that provides an excellent tool to determine not only the symmetry but also exact number of particles in the finite-length structure and the sample shape. Using different samples with orthogonal C2v symmetry and varying the lattice spacing, we observe experimentally a transition between the regime of multi-order diffraction, being typical for photonic crystals to the regime where only the zero-order diffraction can be observed, being is a clear fingerprint of dielectric metasurfaces characterized by effective parameters. PMID:27491952

Swinging Symmetry, Multiple Structural Phase Transitions, and Versatile Physical Properties in RECuGa3 (RE = La-Nd, Sm-Gd).

PubMed

Subbarao, Udumula; Rayaprol, Sudhindra; Dally, Rebecca; Graf, Michael J; Peter, Sebastian C

2016-01-19

The compounds RECuGa3 (RE = La-Nd, Sm-Gd) were synthesized by various techniques. Preliminary X-ray diffraction (XRD) analyses at room temperature suggested that the compounds crystallize in the tetragonal system with either the centrosymmetric space group I4/mmm (BaAl4 type) or the non-centrosymmetric space group I4mm (BaNiSn3 type). Detailed single-crystal XRD, neutron diffraction, and synchrotron XRD studies of selected compounds confirmed the non-centrosymmetric BaNiSn3 structure type at room temperature with space group I4mm. Temperature-dependent single-crystal XRD, powder XRD, and synchrotron beamline measurements showed a structural transition between centro- and non-centrosymmetry followed by a phase transition to the Rb5Hg19 type (space group I4/m) above 400 K and another transition to the Cu3Au structure type (space group Pm3̅m) above 700 K. Combined single-crystal and synchrotron powder XRD studies of PrCuGa3 at high temperatures revealed structural transitions at higher temperatures, highlighting the closeness of the BaNiSn3 structure to other structure types not known to the RECuGa3 family. The crystal structure of RECuGa3 is composed of eight capped hexagonal prism cages [RE4Cu4Ga12] occupying one rare-earth atom in each ring, which are shared through the edge of Cu and Ga atoms along the ab plane, resulting in a three-dimensional network. Resistivity and magnetization measurements demonstrated that all of these compounds undergo magnetic ordering at temperatures between 1.8 and 80 K, apart from the Pr and La compounds: the former remains paramagnetic down to 0.3 K, while superconductivity was observed in the La compound at T = 1 K. It is not clear whether this is intrinsic or due to filamentary Ga present in the sample. The divalent nature of Eu in EuCuGa3 was confirmed by magnetization measurements and X-ray absorption near edge spectroscopy and is further supported by the crystal structure analysis.

Structural and electronic phase transitions of MoTe2 induced by Li ionic gating

NASA Astrophysics Data System (ADS)

Hwang, Jeongwoon; Zhang, Chenxi; Cho, Kyeongjae

2017-12-01

Monolayer MoTe2 has semiconducting and semimetallic phases with small energy difference, and the relative stability is readily reversed by gating. By first-principles calculations, we investigate the changes in atomic structure, electronic structure, and relative stability of two phases induced by Li ionic gating. To model Li ionic gating, we employ two approaches; one is direct adsorption of Li on MoTe2 and the other is introducing non-contacting Li plate over MoTe2. We show phonon instability in H-phase of MoTe2 with increasing the amount of charge transfer from Li, which implies a large electron-phonon coupling in the system resulting in a charge density wave state. Structural distortion is also observed in highly doped T d phase. The transition energy barrier from distorted H phase to distorted T d phase is reduced considerably compared to that of pristine MoTe2.

Impacts of land cover transitions on surface temperature in China based on satellite observations

NASA Astrophysics Data System (ADS)

Zhang, Yuzhen; Liang, Shunlin

2018-02-01

China has experienced intense land use and land cover changes during the past several decades, which have exerted significant influences on climate change. Previous studies exploring related climatic effects have focused mainly on one or two specific land use changes, or have considered all land use and land cover change types together without distinguishing their individual impacts, and few have examined the physical processes of the mechanism through which land use changes affect surface temperature. However, in this study, we considered satellite-derived data of multiple land cover changes and transitions in China. The objective was to obtain observational evidence of the climatic effects of land cover transitions in China by exploring how they affect surface temperature and to what degree they influence it through the modification of biophysical processes, with an emphasis on changes in surface albedo and evapotranspiration (ET). To achieve this goal, we quantified the changes in albedo, ET, and surface temperature in the transition areas, examined their correlations with temperature change, and calculated the contributions of different land use transitions to surface temperature change via changes in albedo and ET. Results suggested that land cover transitions from cropland to urban land increased land surface temperature (LST) during both daytime and nighttime by 0.18 and 0.01 K, respectively. Conversely, the transition of forest to cropland tended to decrease surface temperature by 0.53 K during the day and by 0.07 K at night, mainly through changes in surface albedo. Decreases in both daytime and nighttime LST were observed over regions of grassland to forest transition, corresponding to average values of 0.44 and 0.20 K, respectively, predominantly controlled by changes in ET. These results highlight the necessity to consider the individual climatic effects of different land cover transitions or conversions in climate research studies. This short

Transition wave in the collapse of the San Saba bridge

NASA Astrophysics Data System (ADS)

Brun, Michele; Giaccu, Gian Felice; Movchan, Alexander; Slepyan, Leonid

2014-09-01

A domino wave is a well-known illustration of a transition wave, which appears to reach a stable regime of propagation. Nature also provides spectacular cases of gravity driven transition waves at large scale, observed in snow avalanches and landslides. On a different scale, the micro-structure level interaction between different constituents of the macro-system may influence critical regimes leading to instabilities in avalanche-like flow systems. Most transition waves observed in systems such as bulletproof vests, racing helmets under impact, shock-wave driven fracture in solids, are transient. For some structured waveguides a transition wave may stabilize to achieve a steady regime. Here we show that the failure of a long bridge is also driven by a transition wave that may allow for steady-state regimes. The recent observation of a failure of the San Saba Bridge in Texas provides experimental evidence supporting an elegant theory based on the notion of transition failure wave. No one would think of an analogy between a snow avalanche and a collapsing bridge. Despite an apparent controversy of such a comparison, these two phenomena can both be described in the framework of a model of the dynamic gravity driven transition fault.

Transition in Pulsatile Pipe Flow

NASA Astrophysics Data System (ADS)

Vlachos, Pavlos; Brindise, Melissa

2016-11-01

Transition has been observed to occur in the aorta, and stenotic vessels, where pulsatile flow exists. However, few studies have investigated the characteristics and effects of transition in oscillating or pulsatile flow and none have utilized a physiological waveform. In this work, we explore transition in pipe flow using three pulsatile waveforms which all maintain the same mean and maximum flow rates and range to zero flow, as is physiologically typical. Velocity fields were obtained using planar particle image velocimetry for each pulsatile waveform at six mean Reynolds numbers ranging between 500 and 4000. Turbulent statistics including turbulent kinetic energy (TKE) and Reynolds stresses were computed. Quadrant analysis was used to identify characteristics of the production and dissipation of turbulence. Coherent structures were identified using the λci method. We developed a wavelet-Hilbert time-frequency analysis method to identify high frequency structures and compared these to the coherent structures. The results of this study demonstrate that the different pulsatile waveforms induce different levels of TKE and high frequency structures, suggesting that the rates of acceleration and deceleration influence the onset and development of transition.

Factor Structure and Basic Psychometric Properties of the "Transition Assessment and Goal Generator"

ERIC Educational Resources Information Center

Hennessey, Maeghan N.; Terry, Robert; Martin, James E.; McConnell, Amber E.; Willis, Donna M.

2018-01-01

We examined the theoretical factor structure fit and psychometric properties of the "Transition Assessment and Goal Generator" (TAGG). In the first study, 349 transition-aged students with disabilities, their special educators, and family members completed TAGG assessments, and using exploratory factor analysis (EFA)/confirmatory factor…

Shape and symmetry of heptacoordinate transition-metal complexes: structural trends.

PubMed

Casanova, David; Alemany, Pere; Bofill, Josep M; Alvarez, Santiago

2003-03-17

The stereochemistries of heptacoordinate transition-metal complexes are analyzed by using continuous symmetry and shape measures of their coordination spheres. The distribution of heptacoordination through the transition-metal series is presented based on structural database searches including organometallic and Werner-type molecular complexes, metalloproteins, and extended solids. The most common polyhedron seems to be the pentagonal bipyramid, while different preferences are found for specific families of compounds, as in the complexes with three or four carbonyl or phosphine ligands, which prefer the capped octahedron or the capped trigonal prism rather than the pentagonal bipyramid. The symmetry maps for heptacoordination are presented and shown to be helpful for detecting stereochemical trends. The maximal symmetry interconversion pathways between the three most common polyhedra are defined in terms of symmetry constants and a large number of experimental structures are seen to fall along those paths.

Study on the structural transition of CoNi nanoclusters using molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Xia, J. H.; Gao, Xue-Mei

2018-04-01

In this work, the segregation and structural transitions of CoNi clusters, between 1500 and 300 K, have been investigated using molecular dynamics simulations with the embedded atom method potential. The radial distribution function was used to analyze the segregation during the cooling processes. It is found that Co atoms segregate to the inside and Ni atoms preferably to the surface during the cooling processes, the Co147Ni414 cluster becomes a core-shell structure. We discuss the structural transition according to the pair-correction function and pair-analysis technique, and finally the liquid Co147Ni414 crystallizes into the coexistence of hcp and fcc structure at 300 K. At the same time, it is found that the frozen structure of CoNi cluster is strongly related to the Co concentration.

Family Structure Transitions and Changes in Maternal Resources and Well-Being

PubMed Central

Osborne, Cynthia; Berger, Lawrence M.; Magnuson, Katherine

2013-01-01

This paper uses data from the Fragile Families and Child Wellbeing Study to examine whether family instability is associated with changes in perceived social support, material hardship, maternal depression, and parenting stress among mothers of young children. In addition to accounting for the number of transitions a mother experiences over the first five years of her child’s life, we pay close attention to the type and timing of these transitions. We find that mothers who transition to cohabitation or marriage with their child’s biological father experience declines in material hardship and that those who transition to cohabitation or marriage with another man exhibit modest declines in both material hardship and depression. Mothers who exit cohabiting or marital relationships encounter decreases in perceived social support and increases in material hardship, depression, and parenting stress. Overall, our results suggest that both the type and, to a much lesser degree, the timing of family structure transitions may influence maternal well-being. PMID:22215507

Study of a structural phase transition by two dimensional Fourier transform NMR method

NASA Astrophysics Data System (ADS)

Trokiner, A.; Man, P. P.; Théveneau, H.; Papon, P.

1985-09-01

The fluoroperovskite RbCaF 3 undergoes a structural phase transition at 195.5 K, from a cubic phase where the 87Rb nuclei have no quadrupolar interaction ( ωQ= 0) to a tetragonal phase where ω Q ≠ O. The transition is weakly first-order. A two-dimensional FT NMR experiment has been performed on 87Rb ( I = {3}/{2}) in a single crystal in both phases and in the vicinity of the phase transition. Our results show the coexistence of the two phases at the phase transition.

Structural properties of pressure-induced structural phase transition of Si-doped GaAs by angular-dispersive X-ray diffraction

NASA Astrophysics Data System (ADS)

Lin, Kung-Liang; Lin, Chih-Ming; Lin, Yu-Sheng; Jian, Sheng-Rui; Liao, Yen-Fa; Chuang, Yu-Chun; Wang, Chuan-Sheng; Juang, Jenh-Yih

2016-02-01

Pressure-induced phase transitions in n-type silicon-doped gallium arsenide (GaAs:Si ) at ambient temperature were investigated by using angular-dispersive X-ray diffraction (ADXRD) under high pressure up to around 18.6 (1) GPa, with a 4:1 (in volume ratio) methanol-ethanol mixture as the pressure-transmitting medium. In situ ADXRD measurements revealed that n-type GaAs:Si starts to transform from zinc- blende structure to an orthorhombic structure [GaAs-II phase], space group Pmm2, at 16.4 (1) GPa. In contrast to previous studies of pure GaAs under pressure, our results show no evidence of structural transition to Fmmm or Cmcm phase. The fitting of volume compression data to the third-order Birch-Murnaghan equation of state yielded that the zero-pressure isothermal bulk moduli and the first-pressure derivatives were 75 (3) GPa and 6.4 (9) for the B3 phase, respectively. After decompressing to the ambient pressure, the GaAs:Si appears to revert to the B3 phase completely. By fitting to the empirical relations, the Knoop microhardness numbers are between H PK = 6.21 and H A = 5.85, respectively, which are substantially smaller than the values of 7-7.5 for pure GaAs reported previously. A discontinuous drop in the pressure-dependent lattice parameter, N- N distances, and V/ V 0 was observed at a pressure of 11.5 (1) GPa, which was tentatively attributed to the pressure-induced dislocation activities in the crystal grown by vertical gradient freeze method.

Observational constraint on Pluto's atmospheric CO with ASTE

NASA Astrophysics Data System (ADS)

Iino, Takahiro; Hirahara, Yasuhiro; Hidemori, Takehiro; Tsukagoshi, Takashi; Nakajima, Taku; Nakamoto, Satoru; Kato, Chihaya

2016-02-01

To confirm the previous observational results of Pluto's atmospheric CO in the J = 2-1 rotational transition, we conducted a new observation of CO (J = 3-2) in Pluto's atmosphere in 2014 August with the Atacama Submillimeter Telescope Experiment 10 m single-dish telescope. In contrast to the previous observational result obtained with the James Clerk Maxwell Telescope in 2009 and 2010 by using the J = 2-1 transition, no emission structure was observed near the rest frequency in our attempt. Possible explanations for the nondetection result of the J = 3-2 transition are discussed.

NARROW-LINE-WIDTH UV BURSTS IN THE TRANSITION REGION ABOVE SUNSPOTS OBSERVED BY IRIS

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

Hou, Zhenyong; Huang, Zhenghua; Xia, Lidong

Various small-scale structures abound in the solar atmosphere above active regions, playing an important role in the dynamics and evolution therein. We report on a new class of small-scale transition region structures in active regions, characterized by strong emissions but extremely narrow Si iv line profiles as found in observations taken with the Interface Region Imaging Spectrograph (IRIS). Tentatively named as narrow-line-width UV bursts (NUBs), these structures are located above sunspots and comprise one or multiple compact bright cores at sub-arcsecond scales. We found six NUBs in two data sets (a raster and a sit-and-stare data set). Among these, fourmore » events are short-lived with a duration of ∼10 minutes, while two last for more than 36 minutes. All NUBs have Doppler shifts of 15–18 km s{sup −1}, while the NUB found in sit-and-stare data possesses an additional component at ∼50 km s{sup −1} found only in the C ii and Mg ii lines. Given that these events are found to play a role in the local dynamics, it is important to further investigate the physical mechanisms that generate these phenomena and their role in the mass transport in sunspots.« less

Effect of artemin on structural transition of β-lactoglobulin

NASA Astrophysics Data System (ADS)

Hassani, Leila; Sajedi, Reza H.

2013-03-01

Encysted embryos of Artemia are exceptionally resistant to severe environmental stress. This resistance is thought to depend in part on the existence of a protein termed artemin. There is only little information about the function of artemin. It has been reported artemin is a thermostable protein with RNA-binding ability. In addition, it reduces the extent of aggregation significantly and enhances the efficiency of refolding and activity recovery of carbonic anhydrase and horseradish peroxidase. In this study, the effect of artemin purified from Artemia urmiana on bovine β-lactoglobulin (BLG) and its α-helical intermediate state has been evaluated by circular dichroism and intrinsic and extrinsic fluorescence spectroscopy. The results obtained in aqueous buffer show, artemin decreases the compactness of BLG structure and causes to the exposure of some hydrophobic groups. The results also indicate artemin has an inhibitory effect on β-sheet → α-helix transition in the secondary structure of β-lactoglobulin. Since this transition occurs during unfolding of β-lactoglobulin, it seems artemin influences on the folding pathway of β-lactoglobulin. This structural effect of artemin can result from its high surface hydrophobicity. Consequently, it is expected that artemin has chaperoning potency because of its effect on the folding of BLG.

Factor Structure and Basic Psychometric Properties of the "Transition Assessment" and "Goal Generator"

ERIC Educational Resources Information Center

Hennessey, Maeghan N.; Terry, Robert; Martin, James E.; McConnell, Amber E.; Willis, Donna M.

2017-01-01

The researchers examined the theoretical factor structure fit and psychometric properties of the Transition Assessment and Goal Generator (TAGG). In the first study, 349 transition-aged students with disabilities, their special educators, and family members completed TAGG assessments, and using exploratory factor analysis (EFA)/confirmatory factor…

Velocity structure of the mantle transition zone beneath the southeastern margin of the Tibetan Plateau

NASA Astrophysics Data System (ADS)

Li, Guohui; Bai, Ling; Zhou, Yuanze; Wang, Xiaoran; Cui, Qinghui

2017-11-01

P-wave triplications related to the 410 km discontinuity (the 410) were clearly observed from the vertical component seismograms of three intermediate-depth earthquakes that occurred in the Indo-Burma Subduction Zone (IBSZ) and were recorded by the Chinese Digital Seismic Network (CDSN). By matching the observed P-wave triplications with synthetics through a grid search, we obtained the best-fit models for four azimuthal profiles (I-IV from north to south) to constrain the P-wave velocity structure near the 410 beneath the southeastern margin of the Tibetan Plateau (TP). A ubiquitous low-velocity layer (LVL) resides atop the mantle transition zone (MTZ). The LVL is 25 to 40 km thick, with a P-wave velocity decrement ranging from approximately - 5.3% to - 3.6% related to the standard Earth model IASP91. An abrupt transition in the velocity decrement of the LVL was observed between profiles II and III. We postulate that the mantle structure beneath the southeastern margin of the TP is primarily controlled by the southeastern extrusion of the TP to the north combined with the eastward subduction of the Indian plate to the south, but not affected by the Emeishan mantle plume. We attribute the LVL to the partial melting induced by water and/or other volatiles released from the subducted Indian plate and the stagnant Pacific plate, but not from the upwelling or the remnants of the Emeishan mantle plume. A high-velocity anomaly ranging from approximately 1.0% to 1.5% was also detected at a depth of 542 to 600 km, providing additional evidence for the remnants of the subducted Pacific plate within the MTZ.

Pressure induced structural phase transition in metal nitrides: An effective interionic potential calculations

NASA Astrophysics Data System (ADS)

Soni, Shubhangi; Choudhary, K. K.; Kaurav, Netram

2018-05-01

Structural and elastic properties of transition metal nitrides, XN (X = Co, Fe and Cu), are investigated through an effective inter-ionic potential method. The B3(ZnS) type ambient crystal structure of these compounds undergoes to B1(NaCl) type structure with pressure. Structural phase transition pressure in CoN, FeN and CuN was 35, 55 and 35 GPa, respectively, predicated by computing Gibbs' free energy (G) as a function of pressure and has good agreement with available theoretical results. The elastic properties were also estimated as a function of pressure. It is found that the elastic constants increased linearly with increasing pressure due to stronger hybridization, bonding and covalent properties of constituent elements of a compound.

Lyman-alpha transit observations of the warm rocky exoplanet GJ1132b

NASA Astrophysics Data System (ADS)

Waalkes, William; Berta-Thompson, Zachory K.; Charbonneau, David; Irwin, Jonathan; Newton, Elisabeth; Dittmann, Jason; Bourrier, Vincent; Ehrenreich, David; Kempton, Eliza; Will

2018-06-01

GJ1132b is one of the few known Earth-sized planets, and at 12pc away it is also one of the closest known transiting planets. With an equilibrium temperature of 500 K, this planet is too hot to be habitable but we can use it to learn about the presence and volatile content of rocky planet atmospheres around M dwarf stars. Using Hubble STIS spectra obtained during primary transit, we search for a Lyman-α transit. If we were to observe a deep Lyman-α transit, that would indicate the presence of a neutral hydrogen envelope flowing from GJ1132b. On the other hand, ruling out deep absorption from neutral hydrogen may indicate that this planet has either retained its volatiles or lost them very early in the star’s life. We carry out this analysis by extracting 1D spectra from the STIS pipeline, splitting the time-tagged spectra into higher resolution samples, and producing light curves of the red and blue wings of the Lyman-α line. We fit for the baseline stellar flux and transit depths in order to constrain the characteristics of the cloud of neutral hydrogen gas that may surround the planet. We do not conclusively detect a transit but the results provide an upper limit for the transit depth. We also analyze the stellar variability and Lyman-α spectrum of GJ1132, a slowly-rotating 0.18 solar mass M dwarf with previously uncharacterized UV activity. Understanding the role that UV variability plays in planetary atmospheres and volatile retention is crucial to assess atmospheric evolution and the habitability of cooler rocky planets.

Structural phase transitions in SrTiO 3 nanoparticles

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

Zhang, Han; Liu, Sizhan; Scofield, Megan E.

2017-07-31

Pressure dependent structural measurements on monodispersed nanoscale SrTiO3 samples with average diameters of 10 to ~80 nm were conducted to enhance the understanding of the structural phase diagram of nanoscale SrTiO3. A robust pressure independent polar structure was found in the 10 nm sample for pressures up to 13 GPa, while a size dependent cubic to tetragonal transition occurs (at P = Pc) for larger particle sizes. The results suggest that the growth of ~10 nm STO particles on substrates with significant lattice mismatch may maintain a polar state for a large range of strain values, possibly enabling device use.

Bifurcations in the theory of current transfer to cathodes of DC discharges and observations of transitions between different modes

NASA Astrophysics Data System (ADS)

Bieniek, M. S.; Santos, D. F. N.; Almeida, P. G. C.; Benilov, M. S.

2018-04-01

General scenarios of transitions between different spot patterns on electrodes of DC gas discharges and their relation to bifurcations of steady-state solutions are analyzed. In the case of cathodes of arc discharges, it is shown that any transition between different modes of current transfer is related to a bifurcation of steady-state solutions. In particular, transitions between diffuse and spot modes on axially symmetric cathodes, frequently observed in the experiment, represent an indication of the presence of pitchfork or fold bifurcations of steady-state solutions. Experimental observations of transitions on cathodes of DC glow microdischarges are analyzed and those potentially related to bifurcations of steady-state solutions are identified. The relevant bifurcations are investigated numerically and the computed patterns are found to conform to those observed in the course of the corresponding transitions in the experiment.

Structural influence of mixed transition metal ions on lithium bismuth borate glasses

NASA Astrophysics Data System (ADS)

Yadav, Arti; Dahiya, Manjeet S.; Hooda, A.; Chand, Prem; Khasa, S.

2017-08-01

glass matrix. Trends in both these parameters suggested an increase in ionic bonding on substitution of divalent transition metal cations causing a more bonding compaction in glass structure. The UV-Vis-NIR spectra suggest that cobalt ions exist as Co2+ states in octahedral coordination in glass network. Inter-electronic repulsion parameter and crystal field splitting energy were evaluated to understand the site symmetry around Co2+-ion in glass. X-band EPR spectra suggest that vanadium ions (V4+) exists as VO2+-ions in octahedral coordination with tetragonal compression. Spin Hamiltonian parameters g-values and A-values of VO2+ ions in glass were calculated. For sample CLBB two resonance lines in EPR spectrum attribute to octahedral symmetry around Co2+-ions were observed.

Community structure of the metabolically active rumen bacterial and archaeal communities of dairy cows over the transition period

PubMed Central

Zhu, Zhigang; Noel, Samantha Joan; Difford, Gareth Frank; Al-Soud, Waleed Abu; Brejnrod, Asker; Sørensen, Søren Johannes; Lassen, Jan; Løvendahl, Peter; Højberg, Ole

2017-01-01

Dairy cows experience dramatic changes in host physiology from gestation to lactation period and dietary switch from high-forage prepartum diet to high-concentrate postpartum diet over the transition period (parturition +/- three weeks). Understanding the community structure and activity of the rumen microbiota and its associative patterns over the transition period may provide insight for e.g. improving animal health and production. In the present study, rumen samples from ten primiparous Holstein dairy cows were collected over seven weeks spanning the transition period. Total RNA was extracted from the rumen samples and cDNA thereof was subsequently used for characterizing the metabolically active bacterial (16S rRNA transcript amplicon sequencing) and archaeal (qPCR, T-RFLP and mcrA and 16S rRNA transcript amplicon sequencing) communities. The metabolically active bacterial community was dominated by three phyla, showing significant changes in relative abundance range over the transition period: Firmicutes (from prepartum 57% to postpartum 35%), Bacteroidetes (from prepartum 22% to postpartum 18%) and Proteobacteria (from prepartum 7% to postpartum 32%). For the archaea, qPCR analysis of 16S rRNA transcript number, revealed a significant prepartum to postpartum increase in Methanobacteriales, in accordance with an observed increase (from prepartum 80% to postpartum 89%) in relative abundance of 16S rRNA transcript amplicons allocated to this order. On the other hand, a significant prepartum to postpartum decrease (from 15% to 2%) was observed in relative abundance of Methanomassiliicoccales 16S rRNA transcripts. In contrast to qPCR analysis of the 16S rRNA transcripts, quantification of mcrA transcripts revealed no change in total abundance of metabolically active methanogens over the transition period. According to T-RFLP analysis of the mcrA transcripts, two Methanobacteriales genera, Methanobrevibacter and Methanosphaera (represented by the T-RFs 39 and 267

Predicting the Crystal Structure and Phase Transitions in High-Entropy Alloys

NASA Astrophysics Data System (ADS)

King, D. M.; Middleburgh, S. C.; Edwards, L.; Lumpkin, G. R.; Cortie, M.

2015-06-01

High-entropy alloys (HEAs) have advantageous properties compared with other systems as a result of their chemistry and crystal structure. The transition between a face-centered cubic (FCC) and body-centered cubic (BCC) structure in the Al x CoCrFeNi high-entropy alloy system has been investigated on the atomic scale in this work. The Al x CoCrFeNi system, as well as being a useful system itself, can also be considered a model HEA material. Ordering in the FCC structure was investigated, and an order-disorder transition was predicted at ~600 K. It was found that, at low temperatures, an ordered lattice is favored over a truly random lattice. The fully disordered BCC structure was found to be unstable. When partial ordering was imposed (lowering the symmetry), with Al and Ni limited specific sites of the BCC system, the BCC packing was stabilized. Decomposition of the ordered BCC single phase into a dual phase (Al-Ni rich and Fe-Cr rich) is also considered.

The Colorado Ultraviolet Transit Experiment (CUTE): Observing Mass Loss on Short-Period Exoplanets

NASA Astrophysics Data System (ADS)

Egan, Arika; Fleming, Brian; France, Kevin

2018-06-01

The Colorado Ultraviolet Transit Experiment (CUTE) is an NUV spectrograph packaged into a 6U CubeSat, designed to characterize the interaction between exoplanetary atmospheres and their host stars. CUTE will conduct a transit spectroscopy survey, gathering data over multiple transits on more than 12 short-period exoplanets with a range of masses and radii. The instrument will characterize the spectral properties of the transit light curves to < 1% depth sensitivity. The NUV is host to several high oscillator strength atomic and molecular absorption features predicted to exist in the upper atmospheres of these planets, including Mg I, Mg II, Fe II, and OH. The shape and evolution of these spectral light curves will be used to quantify mass loss rates, the stellar drives of that mass loss, and the possible existence of exoplanetary magnetic fiends. This poster presents the science motivation for CUTE, planned observation and data analysis methods, and expected results.

Transitional behavior of different energy protons based on Van Allen Probes observations

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

Yue, Chao; Bortnik, Jacob; Chen, Lunjin

Understanding the dynamical behavior of ~1 eV to 50 keV ions and identifying the energies at which the morphologies transit are important in that they involve the relative intensities and distributions of the large-scale electric and magnetic fields, the outflow, and recombination rates. However, there have been only few direct observational investigations of the transition in drift behaviors of different energy ions before the Van Allen Probes era. In this paper, we statistically analyze ~1 eV to 50 keV hydrogen (H +) differential flux distributions near geomagnetic equator by using Van Allen Probes observations to investigate the H + dynamicsmore » under the regulation of large-scale electric and magnetic fields. Our survey clearly indicates three types of H + behaviors within different energy ranges, which is consistent with previous theory predictions. Finally, using simple electric and magnetic field models in UBK coordinates, we have further constrained the source regions of different energy ions and their drift directions.« less

Transitional behavior of different energy protons based on Van Allen Probes observations

DOE PAGES

Yue, Chao; Bortnik, Jacob; Chen, Lunjin; ...

2016-12-09

Understanding the dynamical behavior of ~1 eV to 50 keV ions and identifying the energies at which the morphologies transit are important in that they involve the relative intensities and distributions of the large-scale electric and magnetic fields, the outflow, and recombination rates. However, there have been only few direct observational investigations of the transition in drift behaviors of different energy ions before the Van Allen Probes era. In this paper, we statistically analyze ~1 eV to 50 keV hydrogen (H +) differential flux distributions near geomagnetic equator by using Van Allen Probes observations to investigate the H + dynamicsmore » under the regulation of large-scale electric and magnetic fields. Our survey clearly indicates three types of H + behaviors within different energy ranges, which is consistent with previous theory predictions. Finally, using simple electric and magnetic field models in UBK coordinates, we have further constrained the source regions of different energy ions and their drift directions.« less

High School Transfer Students and the Transition to College: Timing and the Structure of the School Year

PubMed Central

Sutton, April; Muller, Chandra; Langenkamp, Amy G.

2013-01-01

The timing of a high school transfer may shape students’ transitions to college through its (mis)alignment with the structure of the school year. A transfer that occurs during the summer interrupts the four-year high school career, whereas a transfer that occurs midyear disrupts both the four-year high school career and the structure of the school year. Using the Education Longitudinal Study of 2002 (ELS), the investigators find that the penalty suffered after the transfer depends on the degree to which students’ high school pathways synchronize with the curricular and extracurricular structure of the school year. Midyear transfer students appear to suffer the greatest postsecondary matriculation penalty. Students who transfer midyear are less likely to attend a four-year college compared with nontransfer and summer transfer students, whereas summer transfer students are less likely to attend a highly selective four-year college compared with their nontransfer counterparts. Curricular and extracurricular disruptions that transfer students experience after their school move explain some, but not all, of the negative associations observed between transferring and the transition to college. Directions for future research and the theoretical and policy implications of the results are discussed. PMID:24683277

QUIESCENT PROMINENCES IN THE ERA OF ALMA: SIMULATED OBSERVATIONS USING THE 3D WHOLE-PROMINENCE FINE STRUCTURE MODEL

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

Gunár, Stanislav; Heinzel, Petr; Mackay, Duncan H.

2016-12-20

We use the detailed 3D whole-prominence fine structure model to produce the first simulated high-resolution ALMA observations of a modeled quiescent solar prominence. The maps of synthetic brightness temperature and optical thickness shown in the present paper are produced using a visualization method for synthesis of the submillimeter/millimeter radio continua. We have obtained the simulated observations of both the prominence at the limb and the filament on the disk at wavelengths covering a broad range that encompasses the full potential of ALMA. We demonstrate here extent to which the small-scale and large-scale prominence and filament structures will be visible inmore » the ALMA observations spanning both the optically thin and thick regimes. We analyze the relationship between the brightness and kinetic temperature of the prominence plasma. We also illustrate the opportunities ALMA will provide for studying the thermal structure of the prominence plasma from the cores of the cool prominence fine structure to the prominence–corona transition region. In addition, we show that detailed 3D modeling of entire prominences with their numerous fine structures will be important for the correct interpretation of future ALMA observations of prominences.« less

Skill of ship-following large-eddy simulations in reproducing MAGIC observations across the northeast Pacific stratocumulus to cumulus transition region

NASA Astrophysics Data System (ADS)

McGibbon, J.; Bretherton, C. S.

2017-06-01

During the Marine ARM GPCI Investigation of Clouds (MAGIC) in October 2011 to September 2012, a container ship making periodic cruises between Los Angeles, CA, and Honolulu, HI, was instrumented with surface meteorological, aerosol and radiation instruments, a cloud radar and ceilometer, and radiosondes. Here large-eddy simulation (LES) is performed in a ship-following frame of reference for 13 four day transects from the MAGIC field campaign. The goal is to assess if LES can skillfully simulate the broad range of observed cloud characteristics and boundary layer structure across the subtropical stratocumulus to cumulus transition region sampled during different seasons and meteorological conditions. Results from Leg 15A, which sampled a particularly well-defined stratocumulus to cumulus transition, demonstrate the approach. The LES reproduces the observed timing of decoupling and transition from stratocumulus to cumulus and matches the observed evolution of boundary layer structure, cloud fraction, liquid water path, and precipitation statistics remarkably well. Considering the simulations of all 13 cruises, the LES skillfully simulates the mean diurnal variation of key measured quantities, including liquid water path (LWP), cloud fraction, measures of decoupling, and cloud radar-derived precipitation. The daily mean quantities are well represented, and daily mean LWP and cloud fraction show the expected correlation with estimated inversion strength. There is a -0.6 K low bias in LES near-surface air temperature that results in a high bias of 5.6 W m-2 in sensible heat flux (SHF). Overall, these results build confidence in the ability of LES to represent the northeast Pacific stratocumulus to trade cumulus transition region.