Optimization of stress relief heat treatment of PHWR pressure tubes (Zr 2.5Nb alloy)

NASA Astrophysics Data System (ADS)

Choudhuri, Gargi; Srivastava, D.; Gurumurthy, K. R.; Shah, B. K.

2008-12-01

The micro-structure of cold worked Zr-2.5%Nb pressure tube material consists of elongated grains of α-zirconium enclosed by a thin film of β-zirconium phase. This β-Zr phase is unstable and on heating, progressively decomposes to α-Zr phase and β-phase enriched with Nb and ultimately form β Nb. Meta-stable ω-phase precipitates as an intermediate step during decomposition depending on the heat treatment schedule, β→α+β→α+ω+β→α+β→α+β Morphological changes occur in the β-zirconium phase during the decomposition. The continuous ligaments of β Zr phase turn into a discontinuous array of particles followed by globulization of the β-phase. The morphological changes impose a significant effect on the creep rate and on the delayed hydride cracking velocity due to reduction in the hydrogen diffusion coefficient in α Zr. If the continuity of β-phase is disrupted by heat treatment, the effective diffusion coefficient decreases with a concomitant reduction in DHC velocity. The pressure tubes for the Indian PHWRs are made by a process of hot extrusion followed by cold pilgering in two stages and an intermediate annealing. Autoclaving at 400 °C for 36 h ensures stress relieving of the finished tubes. In the present studies, autoclaving duration at 400 °C was varied from 24 h to 96 h at 12 h-steps and the micro-structural changes in the β-phase were observed by TEM. Dislocation density, hardness and the micro-structural features such as thickness of β-phase, inter-particle spacing and volume fraction of the phases were measured at each stage. Autoclaving for a longer duration was found to change the morphology of β-phase and increase the inter-particle spacing. Progressive changes in the aspect ratio of the β-phase and their size and distribution are documented and reported. These micro-structural modifications are expected to decrease DHC velocity during reactor operation.

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

Key experimental information on intermediate-range atomic structures in amorphous Ge2Sb2Te5 phase change material

NASA Astrophysics Data System (ADS)

Hosokawa, Shinya; Pilgrim, Wolf-Christian; Höhle, Astrid; Szubrin, Daniel; Boudet, Nathalie; Bérar, Jean-François; Maruyama, Kenji

2012-04-01

Laser-induced crystalline-amorphous phase change of Ge-Sb-Te alloys is the key mechanism enabling the fast and stable writing/erasing processes in rewritable optical storage devices, such as digital versatile disk (DVD) or blu-ray disk. Although the structural information in the amorphous phase is essential for clarifying this fast process, as well as long lasting stabilities of both the phases, experimental works were mostly limited to the short-range order by x ray absorption fine structure. Here we show both the short and intermediate-range atomic structures of amorphous DVD material, Ge2Sb2Te5 (GST), investigated by a combination of anomalous x ray scattering and reverse Monte Carlo modeling. From the obtained atomic configurations of amorphous GST, we have found that the Sb atoms and half of the Ge atoms play roles in the fast phase change process of order-disorder transition, while the remaining Ge atoms act for the proper activation energy of barriers between the amorphous and crystalline phases.

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.

Microscopic origin of resistance drift in the amorphous state of the phase-change compound GeTe

NASA Astrophysics Data System (ADS)

Gabardi, S.; Caravati, S.; Sosso, G. C.; Behler, J.; Bernasconi, M.

2015-08-01

Aging is a common feature of the glassy state. In the case of phase-change chalcogenide alloys the aging of the amorphous state is responsible for an increase of the electrical resistance with time. This phenomenon called drift is detrimental in the application of these materials in phase-change nonvolatile memories, which are emerging as promising candidates for storage class memories. By means of combined molecular dynamics and electronic structure calculations based on density functional theory, we have unraveled the atomistic origin of the resistance drift in the prototypical phase-change compound GeTe. The drift results from a widening of the band gap and a reduction of Urbach tails due to structural relaxations leading to the removal of chains of Ge-Ge homopolar bonds. The same structural features are actually responsible for the high mobility above the glass transition which boosts the crystallization speed exploited in the device.

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

The Effect of SiC Polytypes on the Heat Distribution Efficiency of a Phase Change Memory.

NASA Astrophysics Data System (ADS)

Aziz, M. S.; Mohammed, Z.; Alip, R. I.

2018-03-01

The amorphous to crystalline transition of germanium-antimony-tellurium (GST) using three types of silicon carbide’s structure as a heating element was investigated. Simulation was done using COMSOL Multiphysic 5.0 software with separate heater structure. Silicon carbide (SiC) has three types of structure; 3C-SiC, 4H-SiC and 6H-SiC. These structures have a different thermal conductivity. The temperature of GST and phase transition of GST can be obtained from the simulation. The temperature of GST when using 3C-SiC, 4H-SiC and 6H-SiC are 467K, 466K and 460K, respectively. The phase transition of GST from amorphous to crystalline state for three type of SiC’s structure can be determined in this simulation. Based on the result, the thermal conductivity of SiC can affecting the temperature of GST and changed of phase change memory (PCM).

Theoretical potential for low energy consumption phase change memory utilizing electrostatically-induced structural phase transitions in 2D materials

NASA Astrophysics Data System (ADS)

Rehn, Daniel A.; Li, Yao; Pop, Eric; Reed, Evan J.

2018-01-01

Structural phase-change materials are of great importance for applications in information storage devices. Thermally driven structural phase transitions are employed in phase-change memory to achieve lower programming voltages and potentially lower energy consumption than mainstream nonvolatile memory technologies. However, the waste heat generated by such thermal mechanisms is often not optimized, and could present a limiting factor to widespread use. The potential for electrostatically driven structural phase transitions has recently been predicted and subsequently reported in some two-dimensional materials, providing an athermal mechanism to dynamically control properties of these materials in a nonvolatile fashion while achieving potentially lower energy consumption. In this work, we employ DFT-based calculations to make theoretical comparisons of the energy required to drive electrostatically-induced and thermally-induced phase transitions. Determining theoretical limits in monolayer MoTe2 and thin films of Ge2Sb2Te5, we find that the energy consumption per unit volume of the electrostatically driven phase transition in monolayer MoTe2 at room temperature is 9% of the adiabatic lower limit of the thermally driven phase transition in Ge2Sb2Te5. Furthermore, experimentally reported phase change energy consumption of Ge2Sb2Te5 is 100-10,000 times larger than the adiabatic lower limit due to waste heat flow out of the material, leaving the possibility for energy consumption in monolayer MoTe2-based devices to be orders of magnitude smaller than Ge2Sb2Te5-based devices.

Local structure of the crystalline and amorphous states of Ga2Te3 phase-change alloy without resonant bonding: A combined x-ray absorption and ab initio study

NASA Astrophysics Data System (ADS)

Kolobov, A. V.; Fons, P.; Krbal, M.; Mitrofanov, K.; Tominaga, J.; Uruga, T.

2017-02-01

Phase-change memories are usually associated with GeTe-Sb2Te3 quasibinary alloys, where the large optical contrast between the crystalline and amorphous phases is attributed to the formation of resonant bonds in the crystalline phase, which has a rocksalt-like structure. The recent findings that tetrahedrally bonded Ga2Te3 possesses a similarly large property contrast and very low thermal conductivity in the crystalline phase and undergoes low-energy switching [H. Zhu et al., Appl. Phys. Lett. 97, 083504 (2010), 10.1063/1.3483762; K. Kurosaki et al., Appl. Phys. Lett. 93, 012101 (2008), 10.1063/1.2940591] challenge the existing paradigm. In this work we report on the local structure of the crystalline and amorphous phases of Ga2Te3 obtained from x-ray absorption measurements and ab initio simulations. Based on the obtained results, a model of phase change in Ga2Te3 is proposed. We argue that efficient switching in Ga2Te3 is due to the presence of primary and secondary bonding in the crystalline phase originating from the high concentration of Ga vacancies, whereas the structural stability of both phases is ensured by polyvalency of Te atoms due to the presence of lone-pair electrons and the formation of like-atom bonds in the amorphous phase.

Self-assembled phase-change nanowire for nonvolatile electronic memory

NASA Astrophysics Data System (ADS)

Jung, Yeonwoong

One of the most important subjects in nanosciences is to identify and exploit the relationship between size and structural/physical properties of materials and to explore novel material properties at a small-length scale. Scale-down of materials is not only advantageous in realizing miniaturized devices but nanometer-sized materials often exhibit intriguing physical/chemical properties that greatly differ from their bulk counterparts. This dissertation studies self-assembled phase-change nanowires for future nonvolatile electronic memories, mainly focusing on their size-dependent memory switching properties. Owing to the one-dimensional, unique geometry coupled with the small and tunable sizes, bottom-designed nanowires offer great opportunities in terms for both fundamental science and practical engineering perspectives, which would be difficult to realize in conventional top-down based approaches. We synthesized chalcogenide phase-change nanowires of different compositions and sizes, and studied their electronic memory switching owing to the structural change between crystalline and amorphous phases. In particular, we investigated nanowire size-dependent memory switching parameters, including writing current, power consumption, and data retention times, as well as studying composition-dependent electronic properties. The observed size and composition-dependent switching and recrystallization kinetics are explained based on the heat transport model and heterogeneous nucleation theories, which help to design phase-change materials with better properties. Moreover, we configured unconventional heterostructured phase-change nanowire memories and studied their multiple memory states in single nanowire devices. Finally, by combining in-situ/ex-situ electron microscopy techniques and electrical measurements, we characterized the structural states involved in electrically-driven phase-change in order to understand the atomistic mechanism that governs the electronic memory switching through phase-change.

Bulk and dispersed aqueous behaviour of an endogenous lipid, selachyl alcohol: Effect of Tween 80 and Pluronic F127 on nanostructure.

PubMed

Younus, Mohammad; Hawley, Adrian; Boyd, Ben J; Rizwan, Shakila B

2018-05-07

Tween 80 has been reported to provide a means of targeting drug nanocarriers to the blood- brain barrier. This study investigated the influence of addition of Tween 80 on the formation of different bulk and dispersed lyotropic liquid crystalline phases in selachyl alcohol-based systems. The effect of increasing concentrations of Tween 80 and Pluronic F127 (as a control) (0-25% w/w relative to SA) on the bulk phase behaviour and dispersions of selachyl alcohol (SA) were investigated using small angle X-ray scattering, dynamic light scattering, and cryogenic transmission electron microscopy. The addition of Tween 80 to SA bulk phase samples triggered concentration-dependent phase changes with the structure sequentially evolving from a reverse hexagonal phase (H 2 ) to a mixed H 2 and inverse bicontinuous cubic (V 2 ) then a V 2 phase alone. In contrast, the addition of Pluronic F127 resulted in a phase change from H 2 phase to a mixed lamellar and H 2 phase system. The mean particle size of internally structured particles was 125-190 nm with low polydispersity indices (0.1-0.2). Nanoparticles retained the bulk phase internal structure in the presence of Tween 80, whereas in the presence of Pluronic F127, the additional lamellar phase that formed in bulk phase systems was not observed. Cryo-TEM revealed the formation of cubosomes and hexosomes by SA in excess water in the presence of Tween 80 and Pluronic F127 respectively. In summary, it was shown that stabilisation of SA dispersions using Tween 80 resulted in a decrease in negative curvature leading to a change in internal structure from H 2 to V 2 phase. The studies provide the core understanding of particle structure to progress these structured lipid nanocarriers into delivery studies with Tween 80 as a mechanism to target the blood-brain barrier. Crown Copyright © 2018. Published by Elsevier B.V. All rights reserved.

Atomic Migration Induced Crystal Structure Transformation and Core-Centered Phase Transition in Single Crystal Ge2Sb2Te5 Nanowires.

PubMed

Lee, Jun-Young; Kim, Jeong-Hyeon; Jeon, Deok-Jin; Han, Jaehyun; Yeo, Jong-Souk

2016-10-12

A phase change nanowire holds a promise for nonvolatile memory applications, but its transition mechanism has remained unclear due to the analytical difficulties at atomic resolution. Here we obtain a deeper understanding on the phase transition of a single crystalline Ge 2 Sb 2 Te 5 nanowire (GST NW) using atomic scale imaging, diffraction, and chemical analysis. Our cross-sectional analysis has shown that the as-grown hexagonal close-packed structure of the single crystal GST NW transforms to a metastable face-centered cubic structure due to the atomic migration to the pre-existing vacancy layers in the hcp structure going through iterative electrical switching. We call this crystal structure transformation "metastabilization", which is also confirmed by the increase of set-resistance during the switching operation. For the set to reset transition between crystalline and amorphous phases, high-resolution imaging indicates that the longitudinal center of the nanowire mainly undergoes phase transition. According to the atomic scale analysis of the GST NW after repeated electrical switching, partial crystallites are distributed around the core-centered amorphous region of the nanowire where atomic migration is mainly induced, thus potentially leading to low power electrical switching. These results provide a novel understanding of phase change nanowires, and can be applied to enhance the design of nanowire phase change memory devices for improved electrical performance.

Formation of the molecular crystal structure during the vacuum sublimation of paracetamol

NASA Astrophysics Data System (ADS)

Belyaev, A. P.; Rubets, V. P.; Antipov, V. V.; Bordei, N. S.

2015-04-01

The results from structural and thermal studies on the formation of molecular crystals during the vacuum sublimation of paracetamol from its vapor phase are given. It is established that the vapor-crystal phase transition proceeds in a complicated way as the superposition of two phase transitions: a first-order phase transition with a change in density, and a second-order phase transition with a change in ordering. It is shown that the latter is a smeared phase transition that proceeds with the formation of a pretransitional phase that is irreversibly dissipated during phase transformation, leading to the formation of crystals of the rhombic syngony. Data from differential scanning calorimetry and X-ray diffraction analysis are presented along with microphotographs.

Grain size dependent phase stabilities and presence of a monoclinic (Pm) phase in the morphotropic phase boundary region of (1−x)Bi(Mg{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} piezoceramics

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

Upadhyay, Ashutosh; Singh, Akhilesh Kumar, E-mail: akhilesh-bhu@yahoo.com, E-mail: aksingh.mst@itbhu.ac.in

2015-04-14

Results of the room temperature structural studies on (1−x)Bi(Mg{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} ceramics using Rietveld analysis of the powder x-ray diffraction data in the composition range 0.28 ≤ x ≤ 0.45 are presented. The morphotropic phase boundary region exhibits coexistence of monoclinic (space group Pm) and tetragonal (space group P4 mm) phases in the composition range 0.33 ≤ x ≤ 0.40. The structure is nearly single phase monoclinic (space group Pm) in the composition range 0.28 ≤ x ≤ 0.32. The structure for the compositions with x ≥ 0.45 is found to be predominantly tetragonal with space group P4 mm. Rietveld refinement of the structure rules out the coexistence of rhombohedral and tetragonal phases inmore » the morphotropic phase boundary region reported by earlier authors. The Rietveld structure analysis for the sample x = .35 calcined at various temperatures reveals that phase fraction of the coexisting phases in the morphotropic phase boundary region varies with grain size. The structural parameters of the two coexisting phases also change slightly with changing grain size.« less

Chalcogenide phase-change thin films used as grayscale photolithography materials.

PubMed

Wang, Rui; Wei, Jingsong; Fan, Yongtao

2014-03-10

Chalcogenide phase-change thin films are used in many fields, such as optical information storage and solid-state memory. In this work, we present another application of chalcogenide phase-change thin films, i.e., as grayscale photolithgraphy materials. The grayscale patterns can be directly inscribed on the chalcogenide phase-change thin films by a single process through direct laser writing method. In grayscale photolithography, the laser pulse can induce the formation of bump structure, and the bump height and size can be precisely controlled by changing laser energy. Bumps with different height and size present different optical reflection and transmission spectra, leading to the different gray levels. For example, the continuous-tone grayscale images of lifelike bird and cat are successfully inscribed onto Sb(2)Te(3) chalcogenide phase-change thin films using a home-built laser direct writer, where the expression and appearance of the lifelike bird and cat are fully presented. This work provides a way to fabricate complicated grayscale patterns using laser-induced bump structures onto chalcogenide phase-change thin films, different from current techniques such as photolithography, electron beam lithography, and focused ion beam lithography. The ability to form grayscale patterns of chalcogenide phase-change thin films reveals many potential applications in high-resolution optical images for micro/nano image storage, microartworks, and grayscale photomasks.

Reversible structure manipulation by tuning carrier concentration in metastable Cu2S

PubMed Central

Tao, Jing; Chen, Jingyi; Li, Jun; Mathurin, Leanne; Zheng, Jin-Cheng; Li, Yan; Lu, Deyu; Cao, Yue; Wu, Lijun; Cava, Robert Joseph; Zhu, Yimei

2017-01-01

The optimal functionalities of materials often appear at phase transitions involving simultaneous changes in the electronic structure and the symmetry of the underlying lattice. It is experimentally challenging to disentangle which of the two effects––electronic or structural––is the driving force for the phase transition and to use the mechanism to control material properties. Here we report the concurrent pumping and probing of Cu2S nanoplates using an electron beam to directly manipulate the transition between two phases with distinctly different crystal symmetries and charge-carrier concentrations, and show that the transition is the result of charge generation for one phase and charge depletion for the other. We demonstrate that this manipulation is fully reversible and nonthermal in nature. Our observations reveal a phase-transition pathway in materials, where electron-induced changes in the electronic structure can lead to a macroscopic reconstruction of the crystal structure. PMID:28855335

Thermal properties of lauric acid filled in carbon nanotubes as shape-stabilized phase change materials.

PubMed

Feng, Yanhui; Wei, Runzhi; Huang, Zhi; Zhang, Xinxin; Wang, Ge

2018-03-14

Carbon nanotubes (CNTs) filled with lauric acid (LA) as a kind of shape-stabilized phase change material were prepared and their structures and phase change properties were characterized. The results showed that the melting point and latent heat of LA confined in carbon nanotubes were lower than those of the bulk material, and both decrease as the diameters of CNTs and the filling ratios of LA decrease. Molecular dynamics (MD) simulations indicated that LA molecules form a liquid layer near pore walls and crystallize at the pore center. When the LA filling ratio was reduced to a certain value, all LA molecules were attached to the inner walls of CNTs, hindering their crystallization. A linear relationship between the melting temperature shift and structural properties was obtained based on the modified Gibbs-Thomson equation, which gives a reliable interpretation of the size effect of nanochannels in phase change materials. We also found that the thermal conductivity of the composite CNTs/LA was four times larger than that of pure LA. This study will provide insights into the design of novel composite phase change materials with better thermal properties by the selection of suitable porous materials and tailoring their pore structures.

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.

Pressure-induced structural phase transformation and superconducting properties of titanium mononitride

NASA Astrophysics Data System (ADS)

Li, Qian; Guo, Yanan; Zhang, Miao; Ge, Xinlei

2018-03-01

In this work, we have systematically performed the first-principles structure search on titanium mononitride (TiN) within Crystal Structure AnaLYsis by Particle Swarm Optimization (CALYPSO) methodology at high pressures. Here, we have confirmed a phase transition from cubic rock-salt (fcc) phase to CsCl (bcc) phase of TiN at ∼348 GPa. Further simulations reveal that the bcc phase is dynamically stable, and could be synthesized experimentally in principle. The calculated elastic anisotropy decreases with the phase transformation from fcc to bcc structure under high pressures, and the material changes from ductile to brittle simultaneously. Moreover, we found that both structures are superconductive with the superconducting critical temperature of 2-12 K.

Role of valence electrons in phase transformation kinetics of thallium and its dilute alloys

NASA Technical Reports Server (NTRS)

Ahmed, R.; Ahmed, S.

1991-01-01

The kinetics of the phase transformation of thallium and its dilute alloys were investigated using XRD and calorimetry. Pure thallium exhibits a beta(bcc) to alpha(hcp) phase transformation on cooling at 508 K. With alloying additions, the crystal structure for each phase does not change, although the size of the unit cell increases. The enthalpy and the temperature of phase transformation of each alloy have been determined. The chemical free energy change associated with the phase transformation of each alloy was calculated. The valence electrons make an outstanding contribution to the chemical free energy change required for the phase change.

Origin of Pressure-induced Superconducting Phase in K xFe 2-ySe 2 studied by Synchrotron X-ray Diffraction and Spectroscopy

DOE PAGES

Yamamoto, Yoshiya; Yamaoka, Hitoshi; Tanaka, Masashi; ...

2016-08-08

Pressure dependence of the electronic and crystal structures of K xFe 2–ySe 2, which has pressure-induced two superconducting domes of SC I and SC II, was investigated by x-ray emission spectroscopy and diffraction. X-ray diffraction data show that compressibility along the c-axis changes around 12 GPa, where a new superconducting phase of SC II appears. This suggests a possible tetragonal to collapsed tetragonal phase transition. X-ray emission spectroscopy data also shows the change in the electronic structure around 12 GPa. These results can be explained by the scenario that the two SC domes under pressure originate from the change ofmore » Fermi surface topology. Lastly, our results here show the pronounced increase of the density of states near the Fermi surface under pressure with a structural phase transition, which can help address our fundamental understanding for the appearance of the SC II phase.« less

Origin of Pressure-induced Superconducting Phase in KxFe2-ySe2 studied by Synchrotron X-ray Diffraction and Spectroscopy

NASA Astrophysics Data System (ADS)

Yamamoto, Yoshiya; Yamaoka, Hitoshi; Tanaka, Masashi; Okazaki, Hiroyuki; Ozaki, Toshinori; Takano, Yoshihiko; Lin, Jung-Fu; Fujita, Hidenori; Kagayama, Tomoko; Shimizu, Katsuya; Hiraoka, Nozomu; Ishii, Hirofumi; Liao, Yen-Fa; Tsuei, Ku-Ding; Mizuki, Jun'Ichiro

2016-08-01

Pressure dependence of the electronic and crystal structures of KxFe2-ySe2, which has pressure-induced two superconducting domes of SC I and SC II, was investigated by x-ray emission spectroscopy and diffraction. X-ray diffraction data show that compressibility along the c-axis changes around 12 GPa, where a new superconducting phase of SC II appears. This suggests a possible tetragonal to collapsed tetragonal phase transition. X-ray emission spectroscopy data also shows the change in the electronic structure around 12 GPa. These results can be explained by the scenario that the two SC domes under pressure originate from the change of Fermi surface topology. Our results here show the pronounced increase of the density of states near the Fermi surface under pressure with a structural phase transition, which can help address our fundamental understanding for the appearance of the SC II phase.

Effects of Structural Flexibility on Motorcycle Straight Running Stability by using Energy Flow Method

NASA Astrophysics Data System (ADS)

Marumo, Yoshitaka; Katayama, Tsuyoshi

This study uses the energy flow method to analyze how structural flexibility affects the motorcycle wobble and weave modes. Lateral bending of the front fork and torsion of the main frame affect the wobble mode stability. These are based on the gyroscopic effect of the front wheel in the steering motion by considering structural flexibility. At high speeds, lateral bending of the front fork and torsion of the rear swing arm more significantly affect the weave mode stability. These are primarily due to the phase changes of the external force generated by the yaw rate in the lateral motion. The phase change of the yaw rate force in the lateral motion originates from the phase change of the tire side forces.

Structural changes concurrent with ferromagnetic transition

NASA Astrophysics Data System (ADS)

Yang, Sen; Bao, Hui-Xin; Zhou, Chao; Wang, Yu; Ren, Xiao-Bing; Song, Xiao-Ping; Yoshitaka, Matsushita; Yoshio, Katsuya; Masahiko, Tanaka; Keisuke, Kobayashi

2013-04-01

Ferromagnetic transition has generally been considered to involve only an ordering of magnetic moment with no change in the host crystal structure or symmetry, as evidenced by a wealth of crystal structure data from conventional X-ray diffractometry (XRD). However, the existence of magnetostriction in all known ferromagnetic systems indicates that the magnetic moment is coupled to the crystal lattice; hence there is a possibility that magnetic ordering may cause a change in crystal structure. With the development of high-resolution synchrotron XRD, more and more magnetic transitions have been found to be accompanied by simultaneous structural changes. In this article, we review our recent progress in understanding the structural change at a ferromagnetic transition, including synchrotron XRD evidence of structural changes at the ferromagnetic transition, a phenomenological theory of crystal structure changes accompanying ferromagnetic transitions, new insight into magnetic morphotropic phase boundaries (MPB) and so on. Two intriguing implications of non-centric symmetry in the ferromagnetic phase and the first-order nature of ferromagnetic transition are also discussed here. In short, this review is intended to give a self-consistent and logical account of structural change occurring simultaneously with a ferromagnetic transition, which may provide new insight for developing highly magneto-responsive materials.

Irradiation induced structural change in Mo 2Zr intermetallic phase

DOE PAGES

Gan, J.; Keiser, Jr., D. D.; Miller, B. D.; ...

2016-05-14

The Mo 2Zr phase has been identified as a major interaction product at the interface of U-10Mo and Zr. Transmission electron microscopy in-situ irradiation with Kr ions at 200 °C with doses up to 2.0E+16 ions/cm 2 was carried out to investigate the radiation stability of the Mo 2Zr. The Mo 2Zr undergoes a radiation-induced structural change, from a large cubic (cF24) to a small cubic (cI2), along with an estimated 11.2% volume contraction without changing its composition. The structural change begins at irradiation dose below 1.0E+14 ions/cm 2. Furthermore, the transformed Mo 2Zr phase demonstrates exceptional radiation tolerance withmore » the development of dislocations without bubble formation.« less

Magnetic and electrical control of engineered materials

DOEpatents

Schuller, Ivan K.; de La Venta Granda, Jose; Wang, Siming; Ramirez, Gabriel; Erekhinskiy, Mikhail; Sharoni, Amos

2016-08-16

Methods, systems, and devices are disclosed for controlling the magnetic and electrical properties of materials. In one aspect, a multi-layer structure includes a first layer comprising a ferromagnetic or ferrimagnetic material, and a second layer positioned within the multi-layer structure such that a first surface of the first layer is in direct physical contact with a second surface of the second layer. The second layer includes a material that undergoes structural phase transitions and metal-insulator transitions upon experiencing a change in temperature. One or both of the first and second layers are structured to allow a structural phase change associated with the second layer cause a change magnetic properties of the first layer.

Temperature induced phase transition of CaMn{sub 0.5}Zr{sub 1.5}(PO{sub 4}){sub 3} phosphate

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

Orlova, Maria, E-mail: maria.p.orlova@gmail.com; Perfler, Lukas; Tribus, Martina

2016-03-15

In this work we investigated the structural behaviour of a CaMn{sub 0.5}Zr{sub 1.5}(PO{sub 4}){sub 3}. Due to the presence of divalent Mn{sup 2+} cations this compound can possess interesting luminescence properties. It was recently understood that this phosphate undergoes a temperature induced irreversible phase transition in the range of 800–875 °C. It has also been shown that the 3d–3d luminescence of Mn{sup 2+} increases 10 fold for the high temperature polymorph. To determine the Mn environment structural investigations of both phases have been performed by the X-ray powder diffraction and Raman spectroscopy methods. The low temperature modification adopts the trigonalmore » NZP structure type with a slightly lower symmetry (space group R32, a=8.7850(2) Å, c=22.6496(7) Å, V=1514.8(1) Å{sup 3}). The high temperature form in turn has orthorhombic symmetry (space group Pnma, a=6.2350(3) Å, b=6.6281(3) Å, c=14.4731(6) Å, V=598.13(5) Å{sup 3}). Both structures were solved ab-initio from powder data and structural analysis was performed. In-situ and RT Raman spectra are consistent with the XRD derived structural model. Mn{sup 2+} cations occupy different types of positions in these structures and a change in Mn coordination number (6 for LT phase, 7 for HT phase) results in different Mn–O bond lengths. These differences may explain the change in the optical properties between the polymorphs. - Graphical abstract: The compound CaMn{sub 0.5}Zr{sub 1.5}(PO{sub 4}){sub 3} was synthesized in order to create a material with enhanced luminescent properties. The goal of present studies is to define Mn{sup 2+} environment and its changes due to the structural transformations of the phosphate along phase transition at the T range of 800–875 °C. It was found that LT modification adopts the trigonal NZP structure type, sp.gr. R32, the HT form in turn exhibits orthorhombic symmetry sp.gr. Pnma. Mn2+ cations occupy different types of positions in those structures and a change in coordination number of Mn (6 for LT phase, 7 for HT phase) results in a change in Mn–O bond lengths.« less

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

Sandoval-Paz, M.G., E-mail: myrnasandoval@udec.cl; Rodríguez, C.A.; Porcile-Saavedra, P.F.

Copper (I) selenide thin films with orthorhombic and cubic structure were deposited on glass substrates by using the chemical bath deposition technique. The effects of the solution pH on the films growth and subsequently the structural, optical and electrical properties of the films were studied. Films with orthorhombic structure were obtained from baths wherein both metal complex and hydroxide coexist; while films with cubic structure were obtained from baths where the metal hydroxide there is no present. The structural modifications are accompanied by changes in bandgap energy, morphology and electrical resistivity of the films. - Graphical abstract: “Study of themore » crystallographic phase change on copper (I) selenide thin films prepared through chemical bath deposition by varying the pH of the solution” by M. G. Sandoval-Paz, C. A. Rodríguez, P. F. Porcile-Saavedra, C. Trejo-Cruz. Display Omitted - Highlights: • Copper (I) selenide thin films were obtained by chemical bath deposition. • Orthorhombic to cubic phase change was induced by varying the reaction solution pH. • Orthorhombic phase is obtained mainly from a hydroxides cluster mechanism. • Cubic phase is obtained mainly from an ion by ion mechanism. • Structural, optical and electrical properties are presented as a function of pH.« less

Sensitivity of Space Shuttle Weight and Cost to Structure Subsystem Weights

NASA Technical Reports Server (NTRS)

Wedge, T. E.; Williamson, R. P.

1973-01-01

Quantitative relationships between changes in space shuttle weights and costs with changes in weight of various portions of space shuttle structural subsystems are investigated. These sensitivity relationships, as they apply at each of three points in the development program (preliminary design phase, detail design phase, and test/operational phase) have been established for five typical space shuttle designs, each of which was responsive to the missions in the NASA Shuttle RFP, and one design was that selected by NASA.

Phase Synchronization and Desynchronization of Structural Response Induced by Turbulent and External Sound

NASA Technical Reports Server (NTRS)

Maestrello, Lucio

2002-01-01

Acoustic and turbulent boundary layer flow loadings over a flexible structure are used to study the spatial-temporal dynamics of the response of the structure. The stability of the spatial synchronization and desynchronization by an active external force is investigated with an array of coupled transducers on the structure. In the synchronous state, the structural phase is locked, which leads to the formation of spatial patterns while the amplitude peaks exhibit chaotic behaviors. Large amplitude, spatially symmetric loading is superimposed on broadband, but in the desynchronized state, the spectrum broadens and the phase space is lost. The resulting pattern bears a striking resemblance to phase turbulence. The transition is achieved by using a low power external actuator to trigger broadband behaviors from the knowledge of the external acoustic load inducing synchronization. The changes are made favorably and efficiently to alter the frequency distribution of power, not the total power level. Before synchronization effects are seen, the panel response to the turbulent boundary layer loading is discontinuously spatio-temporally correlated. The stability develops from different competing wavelengths; the spatial scale is significantly shorter than when forced with the superimposed external sound. When the external sound level decreases and the synchronized phases are lost, changes in the character of the spectra can be linked to the occurrence of spatial phase transition. These changes can develop broadband response. Synchronized responses of fuselage structure panels have been observed in subsonic and supersonic aircraft; results from two flights tests are discussed.

Theoretical and experimental investigations of the properties of Ge2Sb2Te5 and indium-doped Ge2Sb2Te5 phase change material

NASA Astrophysics Data System (ADS)

Singh, Gurinder; Kaura, Aman; Mukul, Monika; Singh, Janpreet; Tripathi, S. K.

2014-06-01

We have carried out comprehensive computational and experimental study on the face-centered cubic Ge2Sb2Te5 (GST) and indium (In)-doped GST phase change materials. Structural calculations, total density of states and crystal orbital Hamilton population have been calculated using first-principle calculation. 5 at.% doping of In weakens the Ge-Te, Sb-Te and Te-Te bond lengths. In element substitutes Sb to form In-Te-like structure in the GST system. In-Te has a weaker bond strength compared with the Sb-Te bond. However, both GST and doped alloy remain in rock salt structure. It is more favorable to replace Sb with In than with any other atomic position. X-ray diffraction (XRD) analysis has been carried out on thin film of In-doped GST phase change materials. XRD graph reveals that In-doped phase change materials have rock salt structure with the formation of In2Te3 crystallites in the material. Temperature dependence of impedance spectra has been calculated for thin films of GST and doped material. Thickness of the as-deposited films is calculated from Swanepoel method. Absorption coefficient (α) has been calculated for amorphous and crystalline thin films of the alloys. The optical gap (indirect band gap) energy of the amorphous and crystalline thin films has also been calculated by the equation α hν = β (hν - E_{{g }} )2 . Optical contrast (C) of pure and doped phase change materials have also been calculated. Sufficient optical contrast has been found for pure and doped phase change materials.

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

Sequence-Mandated, Distinct Assembly of Giant Molecules

DOE PAGES

Zhang, Wei; Lu, Xinlin; Mao, Jialin; ...

2017-10-24

Although controlling the primary structure of synthetic polymers is itself a great challenge, the potential of sequence control for tailoring hierarchical structures remains to be exploited, especially in the creation of new and unconventional phases. A series of model amphiphilic chain-like giant molecules was designed and synthesized by interconnecting both hydrophobic and hydrophilic molecular nanoparticles in precisely defined sequence and composition to investigate their sequence-dependent phase structures. Not only compositional variation changed the self-assembled supramolecular phases, but also specific sequences induce unconventional phase formation, including Frank-Kasper phases. The formation mechanism was attributed to the conformational change driven by the collectivemore » hydrogen bonding and the sequence-mandated topology of the molecules. Lastly, these results show that sequence control in synthetic polymers can have a dramatic impact on polymer properties and self-assembly.« less

Sequence-Mandated, Distinct Assembly of Giant Molecules

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

Zhang, Wei; Lu, Xinlin; Mao, Jialin

Although controlling the primary structure of synthetic polymers is itself a great challenge, the potential of sequence control for tailoring hierarchical structures remains to be exploited, especially in the creation of new and unconventional phases. A series of model amphiphilic chain-like giant molecules was designed and synthesized by interconnecting both hydrophobic and hydrophilic molecular nanoparticles in precisely defined sequence and composition to investigate their sequence-dependent phase structures. Not only compositional variation changed the self-assembled supramolecular phases, but also specific sequences induce unconventional phase formation, including Frank-Kasper phases. The formation mechanism was attributed to the conformational change driven by the collectivemore » hydrogen bonding and the sequence-mandated topology of the molecules. Lastly, these results show that sequence control in synthetic polymers can have a dramatic impact on polymer properties and self-assembly.« less

The effect of low temperature thermal annealing on the magnetic properties of Heusler Ni-Mn-Sn melt-spun ribbons

NASA Astrophysics Data System (ADS)

Llamazares, J. L. Sánchez; Quintana-Nedelcos, A.; Ríos-Jara, D.; Sánchez-Valdes, C. F.; García-Fernández, T.; García, C.

2016-03-01

We report the effect of low temperature vacuum annealing (823 K; 550 °C) on the elemental chemical composition, structural phase transition temperatures, phase structure, and magnetic properties of Ni50.6Mn36.3Sn13.1 as-solidified ribbons. Their elemental chemical composition, highly oriented columnar-like microstructure and single-phase character (L21-type crystal structure for austenite) remain unchanged after this low temperature annealing. Annealed ribbons show a reduction of interatomic distances which lead to a small change in the characteristic phase transition temperatures ( 3-6 K) but to a significant rise of 73 and 63% in the saturation magnetization of the martensite and austenite phases, respectively, that can be strictly ascribed to the strengthening of ferromagnetic interactions due to the change in interatomic distances.

Structural comparison of nickel electrodes and precursor phases

NASA Technical Reports Server (NTRS)

Cornilsen, Bahne C.; Shan, Xiaoyin; Loyselle, Patricia

1989-01-01

Researchers summarize previous Raman spectroscopic results and discuss important structural differences in the various phases of active mass and active mass precursors. Raman spectra provide unique signatures for these phases, and allow one to distinguish each phase, even when the compound is amorphous to x rays (i.e., does not scatter x rays because of a lack of order and/or small particle size). The structural changes incurred during formation, charge and discharge, cobalt addition, and aging are discussed. The oxidation states and dopant contents are explained in terms of the nonstoichiometric structures.

Mesoscopic structural phase progression in photo-excited VO 2 revealed by time-resolved x-ray diffraction microscopy

DOE PAGES

Zhu, Yi; Cai, Zhonghou; Chen, Pice; ...

2016-02-26

Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition, is difficult to reveal by measurements that are spatially averaged over many phase seperated regions. The ability to simultanousely track the spatial and temporal evolution of such systems is essential to understanding mesoscopic processes during a phase transition. Using state-of- the-art time-resolved hard x-ray diffraction microscopy, we directly visualize the structural phase progression in a VO 2 film upon photoexcitation. Following a homogenous in-plane optical excitation, the phase transformation ismore » initiated at discrete sites and completed by the growth of one lattice structure into the other, instead of a simultaneous isotropic lattice symmetry change. The time-dependent x-ray diffraction spatial maps show that the in-plane phase progression in laser-superheated VO 2 is via a displacive lattice transformation as a result of relaxation from an excited monoclinic phase into a rutile phase. The speed of the phase front progression is quantitatively measured, which is faster than the process driven by in-plane thermal diffusion but slower than the sound speed in VO 2. Lastly, the direct visualization of localized structural changes in the time domain opens a new avenue to study mesoscopic processes in driven systems.« less

Mesoscopic structural phase progression in photo-excited VO2 revealed by time-resolved x-ray diffraction microscopy

NASA Astrophysics Data System (ADS)

Zhu, Yi; Cai, Zhonghou; Chen, Pice; Zhang, Qingteng; Highland, Matthew J.; Jung, Il Woong; Walko, Donald A.; Dufresne, Eric M.; Jeong, Jaewoo; Samant, Mahesh G.; Parkin, Stuart S. P.; Freeland, John W.; Evans, Paul G.; Wen, Haidan

2016-02-01

Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition, is difficult to reveal by measurements that are spatially averaged over many phase separated regions. The ability to simultaneously track the spatial and temporal evolution of such systems is essential to understanding mesoscopic processes during a phase transition. Using state-of-the-art time-resolved hard x-ray diffraction microscopy, we directly visualize the structural phase progression in a VO2 film upon photoexcitation. Following a homogenous in-plane optical excitation, the phase transformation is initiated at discrete sites and completed by the growth of one lattice structure into the other, instead of a simultaneous isotropic lattice symmetry change. The time-dependent x-ray diffraction spatial maps show that the in-plane phase progression in laser-superheated VO2 is via a displacive lattice transformation as a result of relaxation from an excited monoclinic phase into a rutile phase. The speed of the phase front progression is quantitatively measured, and is faster than the process driven by in-plane thermal diffusion but slower than the sound speed in VO2. The direct visualization of localized structural changes in the time domain opens a new avenue to study mesoscopic processes in driven systems.

Mesoscopic structural phase progression in photo-excited VO2 revealed by time-resolved x-ray diffraction microscopy.

PubMed

Zhu, Yi; Cai, Zhonghou; Chen, Pice; Zhang, Qingteng; Highland, Matthew J; Jung, Il Woong; Walko, Donald A; Dufresne, Eric M; Jeong, Jaewoo; Samant, Mahesh G; Parkin, Stuart S P; Freeland, John W; Evans, Paul G; Wen, Haidan

2016-02-26

Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition, is difficult to reveal by measurements that are spatially averaged over many phase separated regions. The ability to simultaneously track the spatial and temporal evolution of such systems is essential to understanding mesoscopic processes during a phase transition. Using state-of-the-art time-resolved hard x-ray diffraction microscopy, we directly visualize the structural phase progression in a VO2 film upon photoexcitation. Following a homogenous in-plane optical excitation, the phase transformation is initiated at discrete sites and completed by the growth of one lattice structure into the other, instead of a simultaneous isotropic lattice symmetry change. The time-dependent x-ray diffraction spatial maps show that the in-plane phase progression in laser-superheated VO2 is via a displacive lattice transformation as a result of relaxation from an excited monoclinic phase into a rutile phase. The speed of the phase front progression is quantitatively measured, and is faster than the process driven by in-plane thermal diffusion but slower than the sound speed in VO2. The direct visualization of localized structural changes in the time domain opens a new avenue to study mesoscopic processes in driven systems.

An agent-based method for simulating porous fluid-saturated structures with indistinguishable components

NASA Astrophysics Data System (ADS)

Kashani, Jamal; Pettet, Graeme John; Gu, YuanTong; Zhang, Lihai; Oloyede, Adekunle

2017-10-01

Single-phase porous materials contain multiple components that intermingle up to the ultramicroscopic level. Although the structures of the porous materials have been simulated with agent-based methods, the results of the available methods continue to provide patterns of distinguishable solid and fluid agents which do not represent materials with indistinguishable phases. This paper introduces a new agent (hybrid agent) and category of rules (intra-agent rule) that can be used to create emergent structures that would more accurately represent single-phase structures and materials. The novel hybrid agent carries the characteristics of system's elements and it is capable of changing within itself, while also responding to its neighbours as they also change. As an example, the hybrid agent under one-dimensional cellular automata formalism in a two-dimensional domain is used to generate patterns that demonstrate the striking morphological and characteristic similarities with the porous saturated single-phase structures where each agent of the ;structure; carries semi-permeability property and consists of both fluid and solid in space and at all times. We conclude that the ability of the hybrid agent to change locally provides an enhanced protocol to simulate complex porous structures such as biological tissues which could facilitate models for agent-based techniques and numerical methods.

Ferri-magnetic order in Mn induced spinel Co3-xMnxO4 (0.1≤x≤1.0) ceramic compositions

NASA Astrophysics Data System (ADS)

Meena, P. L.; Sreenivas, K.; Singh, M. R.; Kumar, Ashok; Singh, S. P.; Kumar, Ravi

2016-04-01

We report structural and magnetic properties of spinel Co3-xMnxO4 (x=0.1-1.0) synthesized by solid state reaction technique. Rietveld refinement analysis of X-ray diffraction (XRD) data, revealed the formation of polycrystalline single phase Co3-xMnxO4 without any significant structural change in cubic crystal symmetry with Mn substitution, except change in lattice parameter. Temperature dependent magnetization data show changes in magnetic ordering temperature, indicating formation of antiferromagnetic (AFM) and ferrimagnetic (FM) phase at low Mn concentration (x≤0.3) and well-defined FM phase at high Mn concentration (x≥0.5). The isothermal magnetization records established an AFM/FM mixed phase for composition ranging 0.10.5.

Structural steady states and relaxation oscillations in a two-phase fluid under shear flow: Experiments and phenomenological model

NASA Astrophysics Data System (ADS)

Courbin, L.; Benayad, A.; Panizza, P.

2006-01-01

By means of several rheophysics techniques, we report on an extensive study of the couplings between flow and microstructures in a two-phase fluid made of lamellar (Lα) and sponge (L3) phases. Depending on the nature of the imposed dynamical parameter (stress or shear rate) and on the experimental conditions (brine salinity or temperature), we observe several different structural steady states consisting of either multilamellar droplets (with or without a long range order) or elongated (L3) phase domains. Two different astonishing phenomena, shear-induced phase inversion and relaxation oscillations, are observed. We show that (i) phase inversion is related to a shear-induced topological change between monodisperse multilamellar droplets and elongated structures and (ii) droplet size relaxation oscillations result from a shear-induced change of the surface tension between both coexisting (Lα) and (L3) phases. To explain these relaxation oscillations, we present a phenomenological model and compare its numerical predictions to our experimental results.

Microstrip Antennas with Broadband Integrated Phase Shifting

NASA Technical Reports Server (NTRS)

Bernhard, Jennifer T.; Romanofsky, Robert R. (Technical Monitor)

2001-01-01

The goal of this research was to investigate the feasibility of using a spiral microstrip antenna that incorporates a thin ferroelectric layer to achieve both radiation and phase shifting. This material is placed between the conductive spiral antenna structure and the grounded substrate. Application of a DC bias between the two arms of the spiral antenna will change the effective permittivity of the radiating structure and the degree of coupling between contiguous spiral arms, therefore changing the phase of the RF signal transmitted or received by the antenna. This could eliminate the need for a separate phase shifter apart from the antenna structure. The potential benefits of such an antenna element compared to traditional phased array elements include: continuous, broadband phase shifting at the antenna, lower overall system losses, lighter, more efficient, and more compact phased arrays, and simpler control algorithms. Professor Jennifer Bernhard, graduate student Gregory Huff, and undergraduate student Brian Huang participated in this effort from March 1, 2000 to February 28, 2001. No inventions resulted from the research undertaken in this cooperative agreement.

Dynamic functional-structural coupling within acute functional state change phases: Evidence from a depression recognition study.

PubMed

Bi, Kun; Hua, Lingling; Wei, Maobin; Qin, Jiaolong; Lu, Qing; Yao, Zhijian

2016-02-01

Dynamic functional-structural connectivity (FC-SC) coupling might reflect the flexibility by which SC relates to functional connectivity (FC). However, during the dynamic acute state change phases of FC, the relationship between FC and SC may be distinctive and embody the abnormality inherent in depression. This study investigated the depression-related inter-network FC-SC coupling within particular dynamic acute state change phases of FC. Magnetoencephalography (MEG) and diffusion tensor imaging (DTI) data were collected from 26 depressive patients (13 women) and 26 age-matched controls (13 women). We constructed functional brain networks based on MEG data and structural networks from DTI data. The dynamic connectivity regression algorithm was used to identify the state change points of a time series of inter-network FC. The time period of FC that contained change points were partitioned into types of dynamic phases (acute rising phase, acute falling phase,acute rising and falling phase and abrupt FC variation phase) to explore the inter-network FC-SC coupling. The selected FC-SC couplings were then fed into the support vector machine (SVM) for depression recognition. The best discrimination accuracy was 82.7% (P=0.0069) with FC-SC couplings, particularly in the acute rising phase of FC. Within the FC phases of interest, the significant discriminative network pair was related to the salience network vs ventral attention network (SN-VAN) (P=0.0126) during the early rising phase (70-170ms). This study suffers from a small sample size, and the individual acute length of the state change phases was not considered. The increased values of significant discriminative vectors of FC-SC coupling in depression suggested that the capacity to process negative emotion might be more directly related to the SC abnormally and be indicative of more stringent and less dynamic brain function in SN-VAN, especially in the acute rising phase of FC. We demonstrated that depressive brain dysfunctions could be better characterized by reduced FC-SC coupling flexibility in this particular phase. Copyright © 2015 Elsevier B.V. All rights reserved.

Understanding the fast phase-change mechanism of tetrahedrally bonded Cu2GeTe3 : Comprehensive analyses of electronic structure and transport phenomena

NASA Astrophysics Data System (ADS)

Kobayashi, Keisuke; Skelton, Jonathan M.; Saito, Yuta; Shindo, Satoshi; Kobata, Masaaki; Fons, Paul; Kolobov, Alexander V.; Elliott, Stephen; Ando, Daisuke; Sutou, Yuji

2018-05-01

Cu2GeTe3 (CGT) phase-change material, a promising candidate for advanced fast nonvolatile random-access-memory devices, has a chalcopyritelike structure with s p3 bonding in the crystalline phase; thus, the phase-change (PC) mechanism is considered to be essentially different from that of the standard PC materials (e.g., Ge-Sb-Te) with threefold to sixfold p -like bonding. In order to reveal the PC mechanism of CGT, the electronic structure change due to PC has been investigated by laboratory hard x-ray photoelectron spectroscopy and combined first-principles density-functional theory molecular-dynamics simulations. The valence-band spectra, in both crystalline and amorphous phases, are well simulated by the calculations. An inherent tendency of Te 5 s lone-pair formation and an enhanced participation of Cu 3 d orbitals in the bonding are found to play dominant roles in the PC mechanism. The electrical conductivity of as-deposited films and its change during the PC process is investigated in connection with valence-band spectral changes near the Fermi level. The results are successfully analyzed, based on a model proposed by Davis and Mott for chalcogenide amorphous semiconductors. The results suggest that robustness of the defect-band states against thermal stress is a key to the practical application of this material for memory devices.

Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds

NASA Astrophysics Data System (ADS)

Gabardi, Silvia; Caravati, Sebastiano; Los, Jan H.; Kühne, Thomas D.; Bernasconi, Marco

2016-05-01

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge2Sb2Te5 phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.

Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds.

PubMed

Gabardi, Silvia; Caravati, Sebastiano; Los, Jan H; Kühne, Thomas D; Bernasconi, Marco

2016-05-28

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge2Sb2Te5 phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.

On entropy change measurements around first order phase transitions in caloric materials.

PubMed

Caron, Luana; Ba Doan, Nguyen; Ranno, Laurent

2017-02-22

In this work we discuss the measurement protocols for indirect determination of the isothermal entropy change associated with first order phase transitions in caloric materials. The magneto-structural phase transitions giving rise to giant magnetocaloric effects in Cu-doped MnAs and FeRh are used as case studies to exemplify how badly designed protocols may affect isothermal measurements and lead to incorrect entropy change estimations. Isothermal measurement protocols which allow correct assessment of the entropy change around first order phase transitions in both direct and inverse cases are presented.

Transient Structures and Possible Limits of Data Recording in Phase-Change Materials.

PubMed

Hu, Jianbo; Vanacore, Giovanni M; Yang, Zhe; Miao, Xiangshui; Zewail, Ahmed H

2015-07-28

Phase-change materials (PCMs) represent the leading candidates for universal data storage devices, which exploit the large difference in the physical properties of their transitional lattice structures. On a nanoscale, it is fundamental to determine their performance, which is ultimately controlled by the speed limit of transformation among the different structures involved. Here, we report observation with atomic-scale resolution of transient structures of nanofilms of crystalline germanium telluride, a prototypical PCM, using ultrafast electron crystallography. A nonthermal transformation from the initial rhombohedral phase to the cubic structure was found to occur in 12 ps. On a much longer time scale, hundreds of picoseconds, equilibrium heating of the nanofilm is reached, driving the system toward amorphization, provided that high excitation energy is invoked. These results elucidate the elementary steps defining the structural pathway in the transformation of crystalline-to-amorphous phase transitions and describe the essential atomic motions involved when driven by an ultrafast excitation. The establishment of the time scales of the different transient structures, as reported here, permits determination of the possible limit of performance, which is crucial for high-speed recording applications of PCMs.

An x-ray absorption spectroscopy study of Ni-Mn-Ga shape memory alloys.

PubMed

Sathe, V G; Dubey, Aditi; Banik, Soma; Barman, S R; Olivi, L

2013-01-30

The austenite to martensite phase transition in Ni-Mn-Ga ferromagnetic shape memory alloys was studied by extended x-ray absorption fine structure (EXAFS) and x-ray absorption near-edge structure (XANES) spectroscopy. The spectra at all the three elements', namely, Mn, Ga and Ni, K-edges in several Ni-Mn-Ga samples (with both Ni and Mn excess) were analyzed at room temperature and low temperatures. The EXAFS analysis suggested a displacement of Mn and Ga atoms in opposite direction with respect to the Ni atoms when the compound transforms from the austenite phase to the martensite phase. The first coordination distances around the Mn and Ga atoms remained undisturbed on transition, while the second and subsequent shells showed dramatic changes indicating the presence of a modulated structure. The Mn rich compounds showed the presence of antisite disorder of Mn and Ga. The XANES results showed remarkable changes in the unoccupied partial density of states corresponding to Mn and Ni, while the electronic structure of Ga remained unperturbed across the martensite transition. The post-edge features in the Mn K-edge XANES spectra changed from a double peak like structure to a flat peak like structure upon phase transition. The study establishes strong correlation between the crystal structure and the unoccupied electronic structure in these shape memory alloys.

Influence of the local structure in phase-change materials on their dielectric permittivity.

PubMed

Shportko, Kostiantyn V; Venger, Eugen F

2015-01-01

Ge-Sb-Te alloys, which belong to the phase-change materials, are promising materials for data storage and display and data visualization applications due to their unique properties. This includes a remarkable difference of their electrical and optical properties in the amorphous and crystalline state. Pronounced change of optical properties for Ge-Sb-Te alloys is linked to the different bonding types and different atomic arrangements in amorphous and crystalline states. The dielectric function of phase-change materials has been investigated in the far infrared (FIR) range. Phonons have been detected by FTIR spectroscopy. Difference of the dispersion of the dielectric permittivity of amorphous and crystalline samples is caused by different structures in different states which contribute to the dielectric permittivity.

Effect of heat treatment on morphology evolution of Ti2Ni phase in Ti-Ni-Al-Zr alloy

NASA Astrophysics Data System (ADS)

Sheng, Liyuan; Yang, Yang; Xi, Tingfei

2018-03-01

The Ti6Al2Zr alloy with 15 wt.% Ni addition was prepared and then heat treated in the research. The microstructure of the alloy and evolution of Ti2Ni precipitate were investigated. The microstructure observations demonstrate that the Ni addition could promote the formation of eutectoid and eutectic structures in Ti-Al-Zr alloy. In the eutectoid structure, the ultrafine Ti2Ni fiber precipitates in the α-Ti matrix, but in the eutectic structure, the fine α-Ti phases precipitate in the Ti2Ni matrix. The heat treatment could change the morphology of Ti2Ni precipitates by thinning, fragmenting, merging and spherizing. In the alloy heat treated at and below 1073K, the coarsening of α-Ti precipitates in eutectic structure and Ti2Ni precipitates in eutectoid structure is the mainly characteristic. In the alloy heat treated above 1073K, the phase transformation of α to β phase is the main characteristic, which changes the morphology and amount of Ti2Ni phase by the solid solution of Ni. The phase transformation temperature of Ti-Ni-Al-Zr alloy is between 1073-1123K, which is increased compared with that of the Ti-Ni binary phase diagram.

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.

Theoretical calculations of high-pressure phases of NiF2: An ab initio constant-pressure study

NASA Astrophysics Data System (ADS)

Kürkçü, Cihan; Merdan, Ziya; Öztürk, Hülya

2016-12-01

We have studied the structural properties of the antiferromagnetic NiF2 tetragonal structure with P42/ mnm symmetry using density functional theory (DFT) under rapid hydrostatic pressure up to 400 GPa. For the exchange correlation energy we used the local density approximation (LDA) of Ceperley and Alder (CA). Two phase transformations are successfully observed through the simulations. The structures of XF2-type compounds crystallize in rutile-type structure. NiF2 undergoes phase transformations from the tetragonal rutile-type structure with space group P42/ mnm to orthorhombic CaCl2-type structure with space group Pnnm and from this orthorhombic phase to monoclinic structure with space group C2/ m at 152 GPa and 360 GPa, respectively. These phase changes are also studied by total energy and enthalpy calculations. According to these calculations, we perdict these phase transformations at about 1.85 and 30 GPa.

Time-dependent local and average structural evolution of δ-phase 239Pu-Ga alloys

DOE PAGES

Smith, Alice I.; Page, Katharine L.; Siewenie, Joan E.; ...

2016-08-05

Here, plutonium metal is a very unusual element, exhibiting six allotropes at ambient pressure, between room temperature and its melting point, a complicated phase diagram, and a complex electronic structure. Many phases of plutonium metal are unstable with changes in temperature, pressure, chemical additions, or time. This strongly affects structure and properties, and becomes of high importance, particularly when considering effects on structural integrity over long periods of time [1]. This paper presents a time-dependent neutron total scattering study of the local and average structure of naturally aging δ-phase 239Pu-Ga alloys, together with preliminary results on neutron tomography characterization.

Local bonding structure of tellurium and antimony in the phase change chalcogenides germanium-antimony-tellurium: A nuclear magnetic resonance study

NASA Astrophysics Data System (ADS)

Bobela, David C.

Recent technological applications of some chalcogenide materials, compounds containing a group VI atom, have prompted studies of the local atomic structure of the amorphous phase. In the case of Ge2Sb2Te 5, metastability in the local bonding structure is responsible for its usefulness as a phase-change memory material. There is no consensus on the exact phase-change mechanism, which is partly due to the inadequacy of standard scattering techniques to probe the structure of the amorphous phase. Nuclear magnetic resonance methods, on the other hand, are well suited to study local structural order even in the absence of a periodic lattice. In this technique, structural information is encoded as an oscillating voltage caused by the nuclear spin. For the tellurium isotope, 125Te (spin = 1/2 in the ground state), the dominant interaction comes from the core and valence electrons that carry angular momentum. This interaction is helpful in identifying Te sites of different local coordination since the number of neighboring atoms should markedly change the local electronic structure. The antimony isotope 125Sb has a spin = 5/2 in the ground state and possesses an asymmetric nuclear charge. This quadrupole moment will interact with an electric field gradient at the nuclear site, which is provided by an asymmetric electron cloud surrounding the nucleus. The frequency-space spectra will reflect the strength of the interaction as well as the symmetry of the local electronic environment. This work investigates the nuclear magnetic resonance spectrum of 125Te and 125Sb in the crystalline and amorphous forms of several GexSbyTe 1-x-y compounds where 0 < (x, y) < 1. Results from the crystalline phase 125Te data show a trend in the spectral position that can be related to the tellurium bonded to three and six neighbors. In the amorphous phase, the same trend is observed, and the nuclear magnetic resonance fingerprint of two-fold and three-fold coordinated tellurium is obtained. It is concluded, based upon this comparison that the Te atoms see a dramatically different bonding environment depending on which phase the lattice has. The 125Sb data for the crystalline phase indicate electric field gradients that are consistent with similarly bonded quadrupolar nuclei, such as Sb atoms in crystalline Sb or five-fold coordinated Sb in crystalline MnSb. The NMR data exemplify the consequences of combinatorial disorder on the spectra via the absence of certain line-shape features. In the amorphous phase, the electric field gradients are approximately seven times larger, and the fingerprints of both highly-symmetric and asymmetric antimony sites emerge. Details of field gradient, i.e. the magnitude and symmetry, are remarkably similar to those found in Sb containing compounds where the Sb sites are three-fold pyramidal, such as in crystalline Sb2X3 where X = O, S, or Se. The observations from the NMR data provide a critical litmus test for recent structural models of the amorphous phase. In particular, the amorphous phase data provides clear evidence that the Te atoms are two-fold and three-fold coordinated while the Sb atoms are most likely bonded in three-fold pyramidal configurations. These observations imply a structural model of the amorphous phase that agrees best with a models based upon the "8 minus n", or "8-n" rule for chemical bonding in amorphous semiconductors. Thus, the lattice of these compounds is arranged such that the constituent elements have enough bonds, on average, to satisfy their valence requirement. The implications of the NMR data on theoretical modeling data are immediate. Theoretical models of these systems must possess some aspect of the "8-n" mentality. With this idea as a foundation for physically realistic representations of the amorphous phase, the origin of the phase-change mechanism may be unraveled, which will ultimately speed the process of compositional optimization of phase-change materials.

Two-bit multi-level phase change random access memory with a triple phase change material stack structure

NASA Astrophysics Data System (ADS)

Gyanathan, Ashvini; Yeo, Yee-Chia

2012-11-01

This work demonstrates a novel two-bit multi-level device structure comprising three phase change material (PCM) layers, separated by SiN thermal barrier layers. This triple PCM stack consisted of (from bottom to top), Ge2Sb2Te5 (GST), an ultrathin SiN barrier, nitrogen-doped GST, another ultrathin SiN barrier, and Ag0.5In0.5Sb3Te6. The PCM layers can selectively amorphize to form 4 different resistance levels ("00," "01," "10," and "11") using respective voltage pulses. Electrical characterization was extensively performed on these devices. Thermal analysis was also done to understand the physics behind the phase changing characteristics of the two-bit memory devices. The melting and crystallization temperatures of the PCMs play important roles in the power consumption of the multi-level devices. The electrical resistivities and thermal conductivities of the PCMs and the SiN thermal barrier are also crucial factors contributing to the phase changing behaviour of the PCMs in the two-bit multi-level PCRAM device.

Properties of the correlated metal phase induced by electrolyte gating of insulating vanadium dioxide nanobeams

NASA Astrophysics Data System (ADS)

Singh, Sujay; Horrocks, Gregory; Marley, Peter; Banerjee, Sarbajit; Sambandamurthy, G.

2014-03-01

Vanadium oxide (VO2) undergoes a first order metal to insulator transition (MIT) and a structural phase transition (monoclinic insulator to rutile metal) near 340 K. Over the past few years, several attempts are made to trigger the MIT in VO2 using ionic liquids (IL). Parkin's group has recently showed that IL gating leads to the creation of oxygen vacancies in VO2 and stabilizes the metallic phase. Our goal is to study the electronic properties, changes in the stoichiometry and structure of this metallic phase created by oxygen vacancies. Electrical transport measurements on single crystal nanobeams show that the metallic phase has a higher resistance while IL gating is applied and results from Raman spectroscopy studies on any structural change during IL gating will be presented. The role of substitutional dopants (such as W, Mo) on the creation of oxygen vacancies and subsequent stabilization of metallic phase in IL gated experiments will also be discussed. The work is supported by NSF DMR 0847324 and 0847169.

Estimated phase transition and melting temperature of APTES self-assembled monolayer using surface-enhanced anti-stokes and stokes Raman scattering

NASA Astrophysics Data System (ADS)

Sun, Yingying; Yanagisawa, Masahiro; Kunimoto, Masahiro; Nakamura, Masatoshi; Homma, Takayuki

2016-02-01

A structure's temperature can be determined from the Raman spectrum using the frequency and the ratio of the intensities of the anti-Stokes and Stokes signals (the Ias/Is ratio). In this study, we apply this approach and an equation relating the temperature, Raman frequency, and Ias/Is ratio to in-situ estimation of the phase change point of a (3-aminopropyl)triethoxysilane self-assembled monolayer (APTES SAM). Ag nanoparticles were deposited on APTES to enhance the Raman signals. A time-resolved measurement mode was used to monitor the variation in the Raman spectra in situ. Moreover, the structural change in APTES SAM (from ordered to disordered structure) under heating was discussed in detail, and the phase change point (around 118 °C) was calculated.

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.

Plasmonic Structures for CMOS Photonics and Control of Spontaneous Emission

DTIC Science & Technology

2013-04-01

structures; v) developed CMOS Si photonic switching device based on the vanadium dioxide ( VO2 ) phase transition. vi) also engaged in a partnership with...CMOS Si photonic switching device based on the vanadium dioxide ( VO2 ) phase transition. vii. exploring approaches to enhance spontaneous emission in...size and bandwidth, we are exploring phase-change materials and, in particular, vanadium dioxide. VO2 undergoes an insulator-to-metal phase transition

Vibrational spectroscopic study on polymorphism of erucic acid and palmitoleic acid: γ1→α1 and γ→α reversible solid state phase transitions

NASA Astrophysics Data System (ADS)

Kaneko, Fumitoshi; Yamazaki, Kazuhiro; Kobayashi, Masamichi; Sato, Kiyotaka; Suzuki, Masao

1994-08-01

The infrared and Raman spectra of four polymorphic phases (α, α1, γ and γ1) of erucic acid ( cis-13-docosenoic acid) and those of two polymorphic phases (α and γ) of palmitoleic acid ( cis-9-hexadecenoic acid) were investigated. The γ and γ1 phases of erucic acid were analyzed on the basis of crystal structures determined by us. There were large spectral differences between γ and γ1 phases, which could be ascribed to the differences in the conformation of cis-olefin groups and the subcell structure. Two types of reversible solid state phase transitions (γ→α and γ1→α1 transitions) were followed by the infrared and Raman spectra. It was concluded that the mechanism of the γ→α phase transition of erucic and palmitoleic acids is essentially the same as that of oleic acid previously reported by us [ J. Phys. Chem.90, 6371 (1986)], i.e. this phase transition is of order-disorder type accompanied by a conformational disordering at the methyl-terminal chain. Spectral changes on the γ1→α1 transition suggested that a similar structural change took place during this transition but there were large structural differences between α and α1.

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

Zhu, Yi; Cai, Zhonghou; Chen, Pice

Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition, is difficult to reveal by measurements that are spatially averaged over many phase seperated regions. The ability to simultanousely track the spatial and temporal evolution of such systems is essential to understanding mesoscopic processes during a phase transition. Using state-of- the-art time-resolved hard x-ray diffraction microscopy, we directly visualize the structural phase progression in a VO 2 film upon photoexcitation. Following a homogenous in-plane optical excitation, the phase transformation ismore » initiated at discrete sites and completed by the growth of one lattice structure into the other, instead of a simultaneous isotropic lattice symmetry change. The time-dependent x-ray diffraction spatial maps show that the in-plane phase progression in laser-superheated VO 2 is via a displacive lattice transformation as a result of relaxation from an excited monoclinic phase into a rutile phase. The speed of the phase front progression is quantitatively measured, which is faster than the process driven by in-plane thermal diffusion but slower than the sound speed in VO 2. Lastly, the direct visualization of localized structural changes in the time domain opens a new avenue to study mesoscopic processes in driven systems.« less

Modeling and impacts of the latent heat of phase change and specific heat for phase change materials

NASA Astrophysics Data System (ADS)

Scoggin, J.; Khan, R. S.; Silva, H.; Gokirmak, A.

2018-05-01

We model the latent heats of crystallization and fusion in phase change materials with a unified latent heat of phase change, ensuring energy conservation by coupling the heat of phase change with amorphous and crystalline specific heats. We demonstrate the model with 2-D finite element simulations of Ge2Sb2Te5 and find that the heat of phase change increases local temperature up to 180 K in 300 nm × 300 nm structures during crystallization, significantly impacting grain distributions. We also show in electrothermal simulations of 45 nm confined and 10 nm mushroom cells that the higher amorphous specific heat predicted by this model increases nucleation probability at the end of reset operations. These nuclei can decrease set time, leading to variability, as demonstrated for the mushroom cell.

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, whereas in the compound with x = 0.33 one of the magnetic transitions disappears. 57Fe Mössbauer spectroscopic studies show a finger print evidence for disappearance of non-equivalent sites of Fe as the structure changes from Triclinic-Monoclinic-Orthorhombic phases with the increasing Cr content in Fe1-xCrxVO4. Comprehensive studies related to the structural changes in Fe1-xCrxVO4 solid solutions lead us to detailed phase diagrams which shall be characteristic for room temperature structural and temperature dependent magnetic transitions in these solid solutions, respectively.

Crystal structure of simple metals at high pressures

NASA Astrophysics Data System (ADS)

Degtyareva, Olga

2010-09-01

The effects of pressure on the crystal structure of simple (or sp-) elements are analysed in terms of changes in coordination number, packing density, and interatomic distances, and general rules are established. In the polyvalent elements from groups 14-17, the covalently bonded structures tend to transform to metallic phases with a gradual increase in coordination number and packing density, a behaviour normally expected under pressure. Group 1 and 2 metallic elements, however, show a reverse trend towards structures with low packing density due to intricate changes in their electronic structure. Complex crystal structures such as host-guest and incommensurately modulated structures found in these elements are given special attention in this review in an attempt to determine their role in the observed phase-transition sequences.

Diffusion paths formation for Cu + ions in superionic Cu 6PS 5I single crystals studied in terms of structural phase transition

NASA Astrophysics Data System (ADS)

Gągor, A.; Pietraszko, A.; Kaynts, D.

2005-11-01

In order to understand the structural transformations leading to high ionic conductivity of Cu + ions in Cu 6PS 5I argyrodite compound, the detailed structure analysis based on single-crystal X-ray diffraction has been performed. Below the phase transition at T=(144-169) K Cu 6PS 5I belongs to monoclinic, ferroelastic phase (space group Cc) with ordered copper sublattice. Above Tc delocalization of copper ions begins and crystal changes the symmetry to cubic superstructure with space group F-43 c ( a'=19.528 Å, z=32). Finally, above T1=274 K increasing disordering of the Cu + ions heightens the symmetry to F-43 m ( a=9.794 Å, z=4). In this work, the final structural model of two cubic phases is presented including the detailed temperature evolution of positions and site occupation factors of copper ions ( R1=0.0397 for F-43 c phase, and 0.0245 for F-43 m phase). Possible diffusion paths for the copper ions are represented by means of the atomic displacement factors and split model. The structural results coincide well with the previously reported non-Arrhenius behavior of conductivity and indicate significant change in conduction mechanism.

Magnetocaloric effects and electrical resistivity of Ni2Mn0.55CoxCr0.45-xGa - A Heusler alloy system exhibiting a partially-decoupled first-order phase transition

NASA Astrophysics Data System (ADS)

Brock, Jeffrey; Khan, Mahmud

2018-05-01

The phase transitions and associated magnetocaloric properties of the Ni2Mn0.55CoxCr0.45-xGa (0 ≤ x ≤ 0.25) Heusler alloy system have been investigated. All samples exhibit a first-order martensitic phase transition, evidenced by a sharp drop in the resistivity versus temperature data and a thermomagnetic irreversibility in the dc magnetization data of the respective samples. Large magnetic entropy changes have also been observed near the phase transitions. The martensitic transformation temperature increases as Cr is partially replaced with Co. Additionally, this substitution leads to a partial decoupling of the magnetic and structural phase transitions, dramatically suppressing any magnetic hysteresis losses. Furthermore, the change in electrical resistivity during the phase transition remains relatively constant across the system, despite major changes in the degree of structural disorder and magnetostructural phase transition coupling. Detailed experimental results and conjectures as to the origin of these behaviors have been provided.

Laser interference microscopy: a novel approach to the visualization of structural changes in myelin during the propagation of nerve impulses

NASA Astrophysics Data System (ADS)

Yusipovich, A. I.; Cherkashin, A. A.; Verdiyan, E. E.; Sogomonyan, I. A.; Maksimov, G. V.

2016-08-01

We used 3D phase images obtained by laser interference microscopy (LIM) for ex vivo evaluation of changes in the structure of myelin during repetitive stimulation. In this work we propose a simple model of myelinated nerve fiber (mNF), which describes phase images as a result of different geometry and membrane-to-cytoplasm ratio in various regions, particularly, the internode and paranodal-nodal-paranodal region, including the node of Ranvier. Application of this model provides clear interpretation of the phase images and also demonstrates that repetitive action potentials are accompanied by structural changes in myelin in the internode and cytoplasmic modification in the node of Ranvier. The first 20 min of stimulation did not induce significant changes in the measured parameters, but then the optical path difference at the periphery of mNF and at the node of Ranvier declined reversibly. We believe that our model is also applicable to other modifications of interference and non-interference imaging.

Influence of the exchange and correlation functional on the structure of amorphous InSb and In{sub 3}SbTe{sub 2} compounds

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

Gabardi, Silvia; Caravati, Sebastiano; Bernasconi, Marco, E-mail: marco.bernasconi@mater.unimib.it

2016-05-28

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In{sub 3}SbTe{sub 2} compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtainedmore » with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge{sub 2}Sb{sub 2}Te{sub 5} phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.« less

Structural changes in a commercial lithium-ion battery during electrochemical cycling: An in situ neutron diffraction study

NASA Astrophysics Data System (ADS)

Sharma, Neeraj; Peterson, Vanessa K.; Elcombe, Margaret M.; Avdeev, Maxim; Studer, Andrew J.; Blagojevic, Ned; Yusoff, Rozila; Kamarulzaman, Norlida

The structural response to electrochemical cycling of the components within a commercial Li-ion battery (LiCoO 2 cathode, graphite anode) is shown through in situ neutron diffraction. Lithuim insertion and extraction is observed in both the cathode and anode. In particular, reversible Li incorporation into both layered and spinel-type LiCoO 2 phases that comprise the cathode is shown and each of these components features several phase transitions attributed to Li content and correlated with the state-of-charge of the battery. At the anode, a constant cell voltage correlates with a stable lithiated graphite phase. Transformation to de-lithiated graphite at the discharged state is characterised by a sharp decrease in both structural cell parameters and cell voltage. In the charged state, a two-phase region exists and is composed of the lithiated graphite phase and about 64% LiC 6. It is postulated that trapping Li in the solid|electrolyte interface layer results in minimal structural changes to the lithiated graphite anode across the constant cell voltage regions of the electrochemical cycle.

Study of the solid-state amorphization of (GaSb){sub 1-x}Ge{sub x} semiconductors by real-time neutron diffraction and electron microscopy

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

Fedotov, V. K., E-mail: fedotov@issp.ac.ru; Ponyatovsky, E. G.

2011-12-15

The spontaneous amorphization of high-pressure quenched phases of the GaSb-Ge system has been studied by neutron diffraction while slowly heating the phases at atmospheric pressure. The sequence of changes in the structural parameters of the initial crystalline phase and the final amorphous phase is established. The behavior of the phases and the correlation in the structural features of the phase transitions and anomalous thermal effects exhibit signs of the inhomogeneous model of solid-state amorphization.

High-pressure behavior of methylammonium lead iodide (MAPbI3) hybrid perovskite

NASA Astrophysics Data System (ADS)

Capitani, Francesco; Marini, Carlo; Caramazza, Simone; Postorino, Paolo; Garbarino, Gaston; Hanfland, Michael; Pisanu, Ambra; Quadrelli, Paolo; Malavasi, Lorenzo

2016-05-01

In this paper we provide an accurate high-pressure structural and optical study of the MAPbI3 hybrid perovskite. Structural data show the presence of a phase transition toward an orthorhombic structure around 0.3 GPa followed by full amorphization of the system above 3 GPa. After releasing the pressure, the system keeps the high-pressure orthorhombic phase. The occurrence of these structural transitions is further confirmed by pressure induced variations of the photoluminescence signal at high pressure. These variations clearly indicate that the bandgap value and the electronic structure of MAPI change across the phase transition.

Intrinsic Origins of Crack Generation in Ni-rich LiNi0.8Co0.1Mn0.1O2 Layered Oxide Cathode Material.

PubMed

Lim, Jin-Myoung; Hwang, Taesoon; Kim, Duho; Park, Min-Sik; Cho, Kyeongjae; Cho, Maenghyo

2017-01-03

Ni-rich LiNi 0.8 Co 0.1 Mn 0.1 O 2 layered oxide cathodes have been highlighted for large-scale energy applications due to their high energy density. Although its specific capacity is enhanced at higher voltages as Ni ratio increases, its structural degradation due to phase transformations and lattice distortions during cycling becomes severe. For these reasons, we focused on the origins of crack generation from phase transformations and structural distortions in Ni-rich LiNi 0.8 Co 0.1 Mn 0.1 O 2 using multiscale approaches, from first-principles to meso-scale phase-field model. Atomic-scale structure analysis demonstrated that opposite changes in the lattice parameters are observed until the inverse Li content x = 0.75; then, structure collapses due to complete extraction of Li from between transition metal layers. Combined-phase investigations represent the highest phase barrier and steepest chemical potential after x = 0.75, leading to phase transformations to highly Li-deficient phases with an inactive character. Abrupt phase transformations with heterogeneous structural collapse after x = 0.81 (~220 mAh g -1 ) were identified in the nanodomain. Further, meso-scale strain distributions show around 5% of anisotropic contraction with lower critical energy release rates, which cause not only micro-crack generations of secondary particles on the interfaces between the contracted primary particles, but also mechanical instability of primary particles from heterogeneous strain changes.

Enhanced thermoelectric performance driven by high-temperature phase transition in the phase change material Ge 4SbTe 5

DOE PAGES

Williams, Jared B.; Lara-Curzio, Edgar; Cakmak, Ercan; ...

2015-05-15

Phase change materials are identified for their ability to rapidly alternate between amorphous and crystalline phases and have large contrast in the optical/electrical properties of the respective phases. The materials are primarily used in memory storage applications, but recently they have also been identified as potential thermoelectric materials. Many of the phase change materials researched today can be found on the pseudo-binary (GeTe) 1-x(Sb 2Te 3) x tie-line. While many compounds on this tie-line have been recognized as thermoelectric materials, here we focus on Ge 4SbTe 5, a single phase compound just off of the (GeTe) 1-x(Sb 2Te 3) xmore » tie-line, that forms in a stable rocksalt crystal structure at room temperature. We find that stoichiometric and undoped Ge 4SbTe 5 exhibits a thermal conductivity of ~1.2 W/m-K at high temperature and a large Seebeck coefficient of ~250 μV/K. The resistivity decreases dramatically at 623 K due to a structural phase transition which lends to a large enhancement in both thermoelectric power factor and thermoelectric figure of merit at 823 K. In a more general sense the research presents evidence that phase change materials can potentially provide a new route to highly efficient thermoelectric materials for power generation at high temperature.« less

Structural-Phase Transformations of CuZn Alloy Under Thermal-Impact Cycling

NASA Astrophysics Data System (ADS)

Potekaev, A. I.; Chaplygina, A. A.; Kulagina, V. V.; Chaplygin, P. A.; Starostenkov, M. D.; Grinkevich, L. S.

2017-02-01

Using the Monte Carlo method, special features of structural - phase transformations in β-brass are investigated during thermal impact using thermal cycling as an example (a number of successive order - disorder and disorder - order phase transitions in the course of several heating - cooling cycles). It is shown that a unique hysteresis is observed after every heating and cooling cycle, whose presence indicates irreversibility of the processes, which suggests a difference in the structural - phase states both in the heating and cooling stages. A conclusion is drawn that the structural - phase transformations in the heating and cooling stages occur within different temperature intervals, where the thermodynamic stimuli of one or the other structural - phase state are low. This is also demonstrated both in the plots of configurational energy, long- and short-range order parameter, atomic structure variations, and structural - phase state distributions. Simultaneously, there coexist ordered and disordered phases and a certain collection of superstructure domains. This implies the presence of low - stability states in the vicinity of the order - disorder phase transition. The results of investigations demonstrate that the structural - phase transitions within two successive heating and cooling cycles at the same temperature are different in both stages. These changes, though not revolutionary, occur in every cycle and decrease with the increasing cycle number. In fact, the system undergoes training with a tendency towards a certain sequence of structural - phase states.

Magneto-elastic coupling across the first-order transition in the distorted kagome lattice antiferromagnet Dy3Ru4Al12

PubMed Central

Henriques, M.S.; Gorbunov, D.I.; Kriegner, D.; Vališka, M.; Andreev, A.V.; Matěj, Z.

2018-01-01

Structural changes through the first-order paramagnetic-antiferromagnetic phase transition of Dy3Ru4Al12 at 7 K have been studied by means of X-ray diffraction and thermal expansion measurements. The compound crystallizes in a hexagonal crystal structure of Gd3Ru4Al12 type (P63/mmc space group), and no structural phase transition has been found in the temperature interval between 2.5 and 300 K. Nevertheless, due to the spin-lattice coupling the crystal volume undergoes a small orthorhombic distortion of the order of 2×10-5 as the compound enters the antiferromagnetic state. We propose that the first-order phase transition is not driven by the structural changes but rather by the exchange interactions present in the system. PMID:29445250

Polarizability of acetanilide and RDX in the crystal: effect of molecular geometry

NASA Astrophysics Data System (ADS)

Tsiaousis, D.; Munn, R. W.; Smith, P. J.; Popelier, P. L. A.

2004-10-01

Density-functional theory with the B3LYP functional at the 6-311++G** level is used to calculate the dipole moment and the static polarizability for acetanilide and 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) in their in-crystal structures. For acetanilide the dipole moment is 2{1}/{2}% larger than for the gas-phase structure and for RDX (where there is a gross geometry change) it is 15% larger. The polarizability for the in-crystal structure is smaller than for the gas-phase structure by 3% for both species, whereas the in-crystal effective optical polarizability is larger than the gas-phase static polarizability for both crystals. Hence, effects in addition to the molecular geometry change in the crystal must be considered in order to interpret the effective polarizability completely.

Preparation of fine powdered composite for latent heat storage

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

Fořt, Jan, E-mail: jan.fort.1@fsv.cvut.cz; Trník, Anton, E-mail: anton.trnik@fsv.cvut.cz; Pavlíková, Milena, E-mail: milena.pavlikova@fsv.cvut.cz

Application of latent heat storage building envelope systems using phase-change materials represents an attractive method of storing thermal energy and has the advantages of high-energy storage density and the isothermal nature of the storage process. This study deals with a preparation of a new type of powdered phase change composite material for thermal energy storage. The idea of a composite is based upon the impregnation of a natural silicate material by a reasonably priced commercially produced pure phase change material and forming the homogenous composite powdered structure. For the preparation of the composite, vacuum impregnation method is used. The particlemore » size distribution accessed by the laser diffraction apparatus proves that incorporation of the organic phase change material into the structure of inorganic siliceous pozzolana does not lead to the clustering of the particles. The compatibility of the prepared composite is characterized by the Fourier transformation infrared analysis (FTIR). Performed DSC analysis shows potential of the developed composite for thermal energy storage that can be easily incorporated into the cement-based matrix of building materials. Based on the obtained results, application of the developed phase change composite can be considered with a great promise.« less

Carbon-doped Ge2Sb2Te5 phase change material: A candidate for high-density phase change memory application

NASA Astrophysics Data System (ADS)

Zhou, Xilin; Wu, Liangcai; Song, Zhitang; Rao, Feng; Zhu, Min; Peng, Cheng; Yao, Dongning; Song, Sannian; Liu, Bo; Feng, Songlin

2012-10-01

Carbon-doped Ge2Sb2Te5 material is proposed for high-density phase-change memories. The carbon doping effects on electrical and structural properties of Ge2Sb2Te5 are studied by in situ resistance and x-ray diffraction measurements as well as optical spectroscopy. C atoms are found to significantly enhance the thermal stability of amorphous Ge2Sb2Te5 by increasing the degree of disorder of the amorphous phase. The reversible electrical switching capability of the phase-change memory cells is improved in terms of power consumption with carbon addition. The endurance of ˜2.1 × 104 cycles suggests that C-doped Ge2Sb2Te5 film will be a potential phase-change material for high-density storage application.

Change in the magnetic structure of (Bi,Sm)FeO3 thin films at the morphotropic phase boundary probed by neutron diffraction

NASA Astrophysics Data System (ADS)

Maruyama, Shingo; Anbusathaiah, Varatharajan; Fennell, Amy; Enderle, Mechthild; Takeuchi, Ichiro; Ratcliff, William D.

2014-11-01

We report on the evolution of the magnetic structure of BiFeO3 thin films grown on SrTiO3 substrates as a function of Sm doping. We determined the magnetic structure using neutron diffraction. We found that as Sm increases, the magnetic structure evolves from a cycloid to a G-type antiferromagnet at the morphotropic phase boundary, where there is a large piezoelectric response due to an electric-field induced structural transition. The occurrence of the magnetic structural transition at the morphotropic phase boundary offers another route towards room temperature multiferroic devices.

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.

Stimulation of processes of self-propagating high temperature synthesis in system Ti + Al at low temperatures by influence of γ-quanta

NASA Astrophysics Data System (ADS)

Sobachkin, A. V.; Loginova, M. V.; Sitnikov, A. A.; Yakovlev, V. I.; Filimonov, V. Yu; Gradoboev, A. V.

2018-03-01

In the present work, the influence of the irradiation with gamma-quanta 60Co upon the structural and phase state of the components of the mechanically activated powder composition of Ti+Al is investigated. The phase composition, structural parameters, and crystallinity are examined by means of X-ray diffractometry. It is found out that the irradiation with gamma-quanta changes the structure of the mechanically activated powder composition. The higher irradiation dose, the higher the structure crystallinity of both components with no change in phase state. At the same time, the parameters of Ti and Al crystal lattices approach to the initial parameters observed before the mechanical activation. The irradiation with gammaquanta leads to decrease of internal stresses in the mechanically activated powder composition while nanocrystallinity of the structure remains unchanged. Using of powder compositions exposed to the irradiation with gamma-quanta for the SH-synthesis helps to increase speed of the reaction, decrease the peak firing temperature and improve homogeneity, as well as the main phase of the produced material is TiAl.

Only the chemical state of Indium changes in Mn-doped In3Sb1Te2 (Mn: 10 at.%) during multi-level resistance changes

NASA Astrophysics Data System (ADS)

Lee, Y. M.; Ahn, D.; Kim, J.-Y.; Kim, Y. S.; Cho, S.; Ahn, M.; Cho, M.-H.; Jung, M. S.; Choi, D. K.; Jung, M.-C.; Qi, Y. B.

2014-04-01

We fabricated and characterized the material with Mn (10 at.%: atomic percent) doped In3Sb1Te2 (MIST) using co-sputtering and synchrotron radiation, respectively. The MIST thin film showed phase-changes at 97 and 320°C, with sheet resistances of ~10 kΩsq (amorphous), ~0.2 kΩsq (first phase-change), and ~10 Ωsq (second phase-change). MIST did not exhibit any chemical separation or increased structural instability during either phase-change, as determined with high-resolution x-ray photoelectron spectroscopy. Chemical state changes were only depended for In without concomitant changes of Sb and Te. Apparently, doped Mn atoms can be induced with movement of only In atoms.

Structural comparison of nickel electrodes and precursor phases

NASA Technical Reports Server (NTRS)

Cornilsen, Bahne C.; Shan, Xiaoyin; Loyselle, Patricia

1989-01-01

A summary of previous Raman spectroscopic results and a discussion of important structural differences in the various phases of active mass and active mass precurors are presented. Raman spectra provide unique signatures for these phases, and allow one to distinguish each phase, even when the compound is amorphous to X-rays (i.e., does not scatter X-rays because of a lack of order and/or small particle size). The structural changes incurred during formation, charge and discharge, cobalt addition, and aging will be discussed and related to electrode properties. Important structural differences include NiO2 layer stacking, nonstoichiometry (especially cation-deficit nonstoichiometry), disorder, dopant content, and water content. The results indicate that optimal nickel active mass is non-close packed and nonstoichiometric. The formation process transforms precursor phases into this structure. Therefore, the precursor disorder, or lack thereof, influences this final active mass structure and the rate of formation. Aging processes induce structural change which is believed to be detrimental. The role of cobalt addition can be appreciated in terms of structures favored or stabilized by the dopant. In recent work, the in situ Raman technique to characterize the critical structural parameters was developed. An in situ method relates structure, electrochemistry, and preparation. In situ Raman spectra of cells during charge and discharge, either during cyclic voltammetry or under constant current conditions were collected. With the structure-preparation knowledge and the in situ Raman tool, it will be possible to define the structure-property-preparation relations in more detail. This instrumentation has application to a variety of electrode systems.

Lightweight Phase-Change Material For Solar Power

NASA Technical Reports Server (NTRS)

Stark, Philip

1993-01-01

Lightweight panels containing phase-change materials developed for use as heat-storage elements of compact, lightweight, advanced solar dynamic power system. During high insolation, heat stored in panels via latent heat of fusion of phase-change material; during low insolation, heat withdrawn from panels. Storage elements consist mainly of porous carbon-fiber structures imbued with germanium. Developed for use aboard space station in orbit around Earth, also adapted to lightweight, compact, portable solar-power systems for use on Earth.

Energy storage crystalline gel materials for 3D printing application

NASA Astrophysics Data System (ADS)

Mao, Yuchen; Miyazaki, Takuya; Gong, Jin; Zhu, Meifang

2017-04-01

Phase change materials (PCMs) are considered one of the most reliable latent heat storage and thermoregulation materials. In this paper, a vinyl monomer is used to provide energy storage capacity and synthesize gel with phase change property. The side chain of copolymer form crystal microcell to storage/release energy through phase change. The crosslinking structure of the copolymer can protect the crystalline micro-area maintaining the phase change stable in service and improving the mechanical strength. By selecting different monomers and adjusting their ratios, we design the chemical structure and the crystallinity of gels, which in further affect their properties, such as strength, flexibility, thermal absorb/release transition temperature, transparency and the water content. Using the light-induced polymerization 3D printing techniques, we synthesize the energy storage gel and shape it on a 3D printer at the same time. By optimizing the 3D printing conditions, including layer thickness, curing time and light source, etc., the 3D printing objects are obtained.

Tropical-Forest Structure and Biomass Dynamics from TanDEM-X Radar Interferometry

Treesearch

Robert Treuhaft; Yang Lei; Fabio Gonçalves; Michael Keller; João Santos; Maxim Neumann; André Almeida

2017-01-01

Changes in tropical-forest structure and aboveground biomass (AGB) contribute directly to atmospheric changes in CO2, which, in turn, bear on global climate. This paper demonstrates the capability of radar-interferometric phase-height time series at X-band (wavelength = 3 cm) to monitor changes in vertical structure and AGB, with sub-hectare and monthly spatial and...

CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES: Switching Characteristics of Phase Change Memory Cell Integrated with Metal-Oxide Semiconductor Field Effect Transistor

NASA Astrophysics Data System (ADS)

Xu, Cheng; Liu, Bo; Chen, Yi-Feng; Liang, Shuang; Song, Zhi-Tang; Feng, Song-Lin; Wan, Xu-Dong; Yang, Zuo-Ya; Xie, Joseph; Chen, Bomy

2008-05-01

A Ge2Sb2Te5 based phase change memory device cell integrated with metal-oxide semiconductor field effect transistor (MOSFET) is fabricated using standard 0. 18 μm complementary metal-oxide semiconductor process technology. It shows steady switching characteristics in the dc current-voltage measurement. The phase changing phenomenon from crystalline state to amorphous state with a voltage pulse altitude of 2.0 V and pulse width of 50 ns is also obtained. These results show the feasibility of integrating phase change memory cell with MOSFET.

Morphology and phase transformations of tin oxide nanostructures synthesized by the hydrothermal method in the presence of dicarboxylic acids

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

Zima, Tatyana, E-mail: zima@solid.nsc.ru; Novosibirsk State Technical University, 20 K. Marx Prospect, Novosibirsk 630092; Bataev, Ivan

A new approach to the synthesis of non-stoichiometric tin oxide structures with different morphologies and the phase compositions has been evaluated. The nanostructures were synthesized by hydrothermal treatment of the mixtures of dicarboxylic acids ― aminoterephthalic or oxalic ― with nanocrystalline SnO{sub 2} powder, which was obtained via the sol-gel technology. The products were characterized by Raman and IR spectroscopy, SEM, HRTEM, and XRD analysis. It was shown that the controlled addition of a dicarboxylic acid leads not only to a change in the morphology of the nanostructures, but also to SnO{sub 2}–SnO{sub 2}/Sn{sub 3}O{sub 4}–Sn{sub 3}O{sub 4}–SnO phase transformations.more » A single-phase Sn{sub 3}O{sub 4} in the form of the well-separated hexagonal nanoplates and mixed SnO{sub 2}/Sn{sub 3}O{sub 4} phases in the form of hierarchical flower-like structures were obtained in the presence of organic additives. The effects of concentration, redox activity of the acids and heat treatment on the basic characteristics of the synthesized tin oxide nanostructures and phase transformations in the synthesized materials are discussed. - Graphical abstract: The controlled addition of aminoterephthalic or oxalic acid leads not only to a change in the morphology of the nanostructures, but also to SnO{sub 2}–SnO{sub 2}/Sn{sub 3}O{sub 4}–Sn{sub 3}O{sub 4}–SnO phase transformations. - Highlights: • A new approach to the synthesis of non-stoichiometric tin oxide structures is studied. • Tin oxide structures are synthesized via hydrothermal method with dicarboxylic acids. • Morphology and phase composition are changed with redox activity and dosage of acid. • The redox activity of acid has an effect on ratio of SnO and SnO{sub 2} in crystal structure. • A pure phase Sn{sub 3}O{sub 4} nanoplates and SnO{sub 2}/Sn{sub 3}O{sub 4} hierarchical structures are formed.« less

Structural and molecular remodeling of dendritic spine substructures during long-term potentiation

PubMed Central

Bosch, Miquel; Castro, Jorge; Saneyoshi, Takeo; Matsuno, Hitomi; Sur, Mriganka; Hayashi, Yasunori

2014-01-01

SUMMARY Synapses store information by long-lasting modifications of their structure and molecular composition, but the precise chronology of these changes has not been studied at single synapse resolution in real time. Here we describe the spatiotemporal reorganization of postsynaptic substructures during long-term potentiation (LTP) at individual dendritic spines. Proteins translocated to the spine in four distinct patterns through three sequential phases. In the initial phase, the actin cytoskeleton was rapidly remodeled while active cofilin was massively transported to the spine. In the stabilization phase, cofilin formed a stable complex with F-actin, was persistently retained at the spine, and consolidated spine expansion. In contrast, the postsynaptic density (PSD) was independently remodeled, as PSD scaffolding proteins did not change their amount and localization until a late protein synthesis-dependent third phase. Our findings show how and when spine substructures are remodeled during LTP and explain why synaptic plasticity rules change over time. PMID:24742465

Structural metatransition of energetically tangled crystalline phases.

PubMed

Zhou, Dan; Li, Quan; Zheng, Weitao; Ma, Yanming; Chen, Changfeng

2017-02-08

We solve the longstanding puzzle of pressure induced structural evolution of SnSe using a swarm structure search method combined with first-principles phonon and kinetic barrier calculations. Our results identify a dynamic set of nearly degenerate crystalline SnSe phases that are separated by low kinetic barriers and undergo an unusual type of structural transitions characterized by a dynamically changing mix of the constituent phases. We introduce a new concept of structural metatransition to highlight the transitional nature of such phase transitions. Our theoretical prediction is corroborated by X-ray diffraction measurements, and this intriguing phenomenon offers insights into the enigmatic property variations of SnSe under pressure. This work raises prospects of considerably improving characterization and understanding of intrinsic multiphase crystals and their dynamic evolution.

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.

High-throughput interpretation of gene structure changes in human and nonhuman resequencing data, using ACE

USDA-ARS?s Scientific Manuscript database

We describe a suite of software tools for identifying possible functional changes in gene structure that may result from sequence variants. ACE (“Assessing Changes to Exons”) converts phased genotype calls to a collection of explicit haplotype sequences, maps transcript annotations onto them, detect...

Crystal structure and phase transitions of sodium potassium niobate perovskites

NASA Astrophysics Data System (ADS)

Tellier, J.; Malic, B.; Dkhil, B.; Jenko, D.; Cilensek, J.; Kosec, M.

2009-02-01

This paper presents the crystal structure and the phase transitions of K xNa 1- xNbO 3 (0.4 ≤ x ≤ 0.6). X-ray diffraction measurements were used to follow the change of the unit-cell parameters and the symmetry in the temperature range 100-800 K. At room temperature all the compositions exhibited a monoclinic metric of the unit cell with a small monoclinic distortion (90.32° ≤ β ≤ 90.34°). No major change of symmetry was evidenced in the investigated compositional range, which should be characteristic of the morphotropic phase-boundary region. With increasing temperature, the samples underwent first-order monoclinic-tetragonal and tetragonal-cubic transitions. Only the potassium-rich phases were rhombohedral at 100 K.

Phase transition of a DPPC bilayer induced by an external surface pressure: from bilayer to monolayer behavior. a molecular dynamics simulation study.

PubMed

López Cascales, J J; Otero, T F; Fernandez Romero, A J; Camacho, L

2006-06-20

Understanding the lipid phase transition of lipid bilayers is of great interest from biophysical, physicochemical, and technological points of view. With the aim of elucidating the structural changes that take place in a DPPC phospholipid bilayer induced by an external isotropic surface pressure, five computer simulations were carried out in a range from 0.1 to 40 mN/m. Molecular dynamics simulations provided insight into the structural changes that took place in the lipid structure. It was seen that low pressures ranging from 0.1 to 1 mN/m had hardly any effect on the structure, electrical properties, or hydration of the lipid bilayer. However, for pressures above 40 mN/m, there was a sharp change in the lipid-lipid interactions, hydrocarbon lipid fluidity, and electrostatic potential, corresponding to the mesomorphic transition from a liquid crystalline state (L(alpha)) to its gel state (P'(beta)). The head lipid orientation remained almost unaltered, parallel to the lipid layer, as the surface pressure was increased, although a noticeable change in its angular distribution function was evident with the phase transition.

Simulation studies of GST phase change alloys

NASA Astrophysics Data System (ADS)

Martyna, Glenn

2008-03-01

In order to help drive post-Moore's Law technology development, switching processes involving novel materials, in particular, GeSbTe (GST) alloys are being investigated for use in memory and eFuse applications. An anneal/quench thermal process crystallizes/amorphosizes a GST alloy which then has a low/high resistance and thereby forms a readable/writeable bit; for example, a ``one'' might be the low resistance, conducting crystalline state and a ``zero'' might be the high resistance, glassy state. There are many open questions about the precise nature of the structural transitions and the coupling to electronic structure changes. Computational and experimental studies of the effect of pressure on the GST materials were initiated in order to probe the physics behind the thermal switching process. A new pathway to reversible phase change involving pressure-induced structural metal insulator transitions was discovered. In a binary GS system, a room-temperature, direct, pressure-induced transformation from the high resistance amorphous phase to the low resistance crystalline phase was observed experimentally while the reverse process under tensile load was demonstrated via ab initio MD simulations performed on IBM's Blue Gene/L enabled by massively parallel software. Pressure induced transformations of the ternary material GST-225 (Ge2Sb2Te5) were, also, examined In the talk, the behavior of the two systems will be compared and insight into the nature of the phase change given.

[Influence of mobile phase composition on chiral separation of organic selenium racemates].

PubMed

Han, Xiao-qian; Qi, Bang-feng; Dun, Hui-juan; Zhu, Xin-yi; Na, Peng-jun; Jiang, Sheng-xiang; Chen, Li-ren

2002-05-01

The chiral separation of some chiral compounds with similar structure on the cellulose tris (3,5-dimethylphenylcarbamate) chiral stationary phase prepared by us was obtained. Ternary mobile phases influencing chiral recognition were investigated. A mode of interaction between the structural character of samples and chiral stationary phase is discussed. The results indicated that the retention and chiral separation of the analytes had a bigger change with minute addition of alcohols or acetonitrile as modifier in n-hexane/2-propanol (80/20, volume ratio) binary mobile phase.

Phase space interrogation of the empirical response modes for seismically excited structures

NASA Astrophysics Data System (ADS)

Paul, Bibhas; George, Riya C.; Mishra, Sudib K.

2017-07-01

Conventional Phase Space Interrogation (PSI) for structural damage assessment relies on exciting the structure with low dimensional chaotic waveform, thereby, significantly limiting their applicability to large structures. The PSI technique is presently extended for structure subjected to seismic excitations. The high dimensionality of the phase space for seismic response(s) are overcome by the Empirical Mode Decomposition (EMD), decomposing the responses to a number of intrinsic low dimensional oscillatory modes, referred as Intrinsic Mode Functions (IMFs). Along with their low dimensionality, a few IMFs, retain sufficient information of the system dynamics to reflect the damage induced changes. The mutually conflicting nature of low-dimensionality and the sufficiency of dynamic information are taken care by the optimal choice of the IMF(s), which is shown to be the third/fourth IMFs. The optimal IMF(s) are employed for the reconstruction of the Phase space attractor following Taken's embedding theorem. The widely referred Changes in Phase Space Topology (CPST) feature is then employed on these Phase portrait(s) to derive the damage sensitive feature, referred as the CPST of the IMFs (CPST-IMF). The legitimacy of the CPST-IMF is established as a damage sensitive feature by assessing its variation with a number of damage scenarios benchmarked in the IASC-ASCE building. The damage localization capability, remarkable tolerance to noise contamination and the robustness under different seismic excitations of the feature are demonstrated.

Diffusion paths formation for Cu{sup +} ions in superionic Cu{sub 6}PS{sub 5}I single crystals studied in terms of structural phase transition

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

Gagor, A.; Pietraszko, A.; Kaynts, D.

2005-11-15

In order to understand the structural transformations leading to high ionic conductivity of Cu{sup +} ions in Cu{sub 6}PS{sub 5}I argyrodite compound, the detailed structure analysis based on single-crystal X-ray diffraction has been performed. Below the phase transition at T{sub c}=(144-169)K Cu{sub 6}PS{sub 5}I belongs to monoclinic, ferroelastic phase (space group Cc) with ordered copper sublattice. Above T{sub c} delocalization of copper ions begins and crystal changes the symmetry to cubic superstructure with space group F-43c (a{sup '}=19.528A, z=32). Finally, above T{sub 1}=274K increasing disordering of the Cu{sup +} ions heightens the symmetry to F-43m (a=9.794A, z=4). In this work,more » the final structural model of two cubic phases is presented including the detailed temperature evolution of positions and site occupation factors of copper ions (R{sub 1}=0.0397 for F-43c phase, and 0.0245 for F-43m phase). Possible diffusion paths for the copper ions are represented by means of the atomic displacement factors and split model. The structural results coincide well with the previously reported non-Arrhenius behavior of conductivity and indicate significant change in conduction mechanism.« less

High pressure polymorphs and amorphization of upconversion host material NaY(WO 4) 2

DOE PAGES

Hong, Fang; Yue, Binbin; Cheng, Zhenxiang; ...

2016-07-29

The pressure effect on the structural change of upconversion host material NaY(WO 4) 2 was studied in this paper by using in-situ synchrotron X-ray diffraction. A transition from the initial scheelite phase to the M-fergusonite phase occurs near 10 GPa, and another phase transition is found near 27.5 GPa, which could be an isostructural transition without symmetry change. The sample becomes amorphous when the pressure is fully released from high pressure. Finally, this work demonstrates the possibility of synthesizing various polymorph structures for non-linear optical applications with a high pressure, chemical doping, or strained thin-film nanostructure process.

In Operando XRD and TXM Study on the Metastable Structure Change of NaNi 1/3Fe 1/3Mn 1/3O 2 under Electrochemical Sodium-Ion Intercalation

DOE PAGES

Xie, Yingying; Wang, Hong; Xu, Guiliang; ...

2016-09-02

In operando XRD and TXM-XANES approaches demonstrate that structure evolution in NaNi 1/3Fe 1/3Mn 1/3O 2 during cycling follows a continuous change, and the formation of a nonequilibrium solid solution phase in the existence of two phases. Here, an O3' and P3' monoclinic phase occur, and redox couples of Ni 3+/Ni 4+ and Fe 3+/Fe 4+ are mainly responsible in the charge voltage range from 4.0 to 4.3 V.

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

Nigro, Valentina, E-mail: nigro@fis.uniroma3.it; Bruni, Fabio; Ricci, Maria Antonietta

The temperature dependence of the local intra-particle structure of colloidal microgel particles, composed of interpenetrated polymer networks, has been investigated by small-angle neutron scattering at different pH and concentrations, in the range (299÷315) K, where a volume phase transition from a swollen to a shrunken state takes place. Data are well described by a theoretical model that takes into account the presence of both interpenetrated polymer networks and cross-linkers. Two different behaviors are found across the volume phase transition. At neutral pH and T ≈ 307 K, a sharp change of the local structure from a water rich open inhomogeneousmore » interpenetrated polymer network to a homogeneous porous solid-like structure after expelling water is observed. Differently, at acidic pH, the local structure changes almost continuously. These findings demonstrate that a fine control of the pH of the system allows to tune the sharpness of the volume-phase transition.« less

Magnetostructural phase transformations in Tb 1-x Mn 2

DOE PAGES

Zou, Junding; Paudyal, Durga; Liu, Jing; ...

2015-01-16

Magnetism and phase transformations in non-stoichiometric Tb 1-xMn 2 (x = 0.056, 0.039) have been studied as functions of temperature and magnetic field using magnetization, heat capacity, and X-ray powder diffraction measurements. Lowering the temperature, the compounds sequentially order ferrimagnetically and antiferromagnetically, and finally, exhibit spin reorientation transitions. Moreover, these structural distortions from room temperature cubic to low temperature rhombohedral structures occur at T N, and are accompanied by large volume changes reaching ~-1.27% and -1.42%, respectively. First principles electronic structure calculations confirm the phase transformation from the ferrimagnetic cubic structure to the antiferromagnetic rhombohedral structure in TbMn 2.

Clapeyron slope reversal in the melting curve of AuGa2 at 5.5 GPa.

PubMed

Geballe, Z M; Raju, S V; Godwal, B K; Jeanloz, R

2013-10-16

We use x-ray diffraction in a resistively heated diamond anvil cell to extend the melting curve of AuGa2 beyond its minimum at 5.5 GPa and 720 K, and to constrain the high-temperature phase boundaries between cubic (fluorite structure), orthorhombic (cottunite structure) and monoclinic phases. We document a large change in Clapeyron slope that coincides with the transitions from cubic to lower symmetry phases, showing that a structural transition is the direct cause of the change in slope. In addition, moderate (~30 K) to large (90 K) hysteresis is detected between melting and freezing, from which we infer that at high pressures, AuGa2 crystals can remain in a metastable state at more than 5% above the thermodynamic melting temperature.

Intrinsic Origins of Crack Generation in Ni-rich LiNi0.8Co0.1Mn0.1O2 Layered Oxide Cathode Material

PubMed Central

Lim, Jin-Myoung; Hwang, Taesoon; Kim, Duho; Park, Min-Sik; Cho, Kyeongjae; Cho, Maenghyo

2017-01-01

Ni-rich LiNi0.8Co0.1Mn0.1O2 layered oxide cathodes have been highlighted for large-scale energy applications due to their high energy density. Although its specific capacity is enhanced at higher voltages as Ni ratio increases, its structural degradation due to phase transformations and lattice distortions during cycling becomes severe. For these reasons, we focused on the origins of crack generation from phase transformations and structural distortions in Ni-rich LiNi0.8Co0.1Mn0.1O2 using multiscale approaches, from first-principles to meso-scale phase-field model. Atomic-scale structure analysis demonstrated that opposite changes in the lattice parameters are observed until the inverse Li content x = 0.75; then, structure collapses due to complete extraction of Li from between transition metal layers. Combined-phase investigations represent the highest phase barrier and steepest chemical potential after x = 0.75, leading to phase transformations to highly Li-deficient phases with an inactive character. Abrupt phase transformations with heterogeneous structural collapse after x = 0.81 (~220 mAh g−1) were identified in the nanodomain. Further, meso-scale strain distributions show around 5% of anisotropic contraction with lower critical energy release rates, which cause not only micro-crack generations of secondary particles on the interfaces between the contracted primary particles, but also mechanical instability of primary particles from heterogeneous strain changes. PMID:28045118

Experimental evidence for the lattice instability of Bi-based superconducting systems

NASA Astrophysics Data System (ADS)

Yusheng, He; Jiong, Xiang; Hsin, Wang; Aisheng, He; Jincang, Zhang; Fanggao, Chang

1989-11-01

Ultrasonic measurements, specific heat and thermal analysis experiments, X-ray diffraction study and infrared investigation revealed that there are anomalous structural changes or lattice instabilities near 200 K in single 2212 or 2223 phase samples of Bi(Pb)-Sr-Ca-Cu-O system. Detailed study showed that anomalous changes or lattice instabilities are isothermal-like processes and have the characteristics of a structural phase transition, accompanying with increases in lattice constants. Possible mechanism for this lattice instability is discussed.

Crystal structure of simple metals at high pressures

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

Degtyareva, Olga

2010-10-22

The effects of pressure on the crystal structure of simple (or sp-) elements are analysed in terms of changes in coordination number, packing density, and interatomic distances, and general rules are established. In the polyvalent elements from groups 14-17, the covalently bonded structures tend to transform to metallic phases with a gradual increase in coordination number and packing density, a behaviour normally expected under pressure. Group 1 and 2 metallic elements, however, show a reverse trend towards structures with low packing density due to intricate changes in their electronic structure. Complex crystal structures such as host-guest and incommensurately modulated structuresmore » found in these elements are given special attention in this review in an attempt to determine their role in the observed phase-transition sequences.« less

Chemical probes and engineered constructs reveal a detailed unfolding mechanism for a solvent-free multi-domain protein

PubMed Central

Eschweiler, Joseph D.; Martini, Rachel M.; Ruotolo, Brandon T.

2017-01-01

Despite the growing application of gas-phase measurements in structural biology and drug discovery, the factors that govern protein stabilities and structures in a solvent-free environment are still poorly understood. Here, we examine the solvent-free unfolding pathway for a group of homologous serum albumins. Utilizing a combination of chemical probes and non-covalent reconstructions, we draw new specific conclusions regarding the unfolding of albumins in the gas-phase, as well as more-general inferences regarding the sensitivity of collision induced unfolding to changes in protein primary and tertiary structure. Our findings suggest that the general unfolding pathway of low charge state albumin ions is largely unaffected by changes in primary structure; however, the stabilities of intermediates along these pathways vary widely as sequences diverge. Additionally, we find that human albumin follows a domain associated unfolding pathway, and are able to assign each unfolded form observed in our gas-phase dataset to the disruption of specific domains within the protein. The totality of our data informs the first detailed mechanism for multi-domain protein unfolding in the gas phase, and highlights key similarities and differences from the known the solution-phase pathway. PMID:27959526

Effect of Se substitution on the phase change properties of Ge2Sb2Te5

NASA Astrophysics Data System (ADS)

Shekhawat, Roopali; Rangappa, Ramanna; Gopal, E. S. R.; Ramesh, K.

2018-05-01

Ge2Sb2Te5 popularly known as GST is being explored for non-volatile phase change random access memory(PCRAM) applications. Under high electric field, thin films of amorphous GST undergo a phase change from amorphous to crystalline with a high contrast in electrical resistivity (about 103). The phase change is between amorphous and metastable NaCl structure occurs at about 150°C and not to the stable hexagonal phase which occurs at a high temperature (> 250 °C). In GST, about 50 % of Te substituted by Se (Ge2Sb2Te2.5Se2.5) is found to increase the contrast in electrical resistivity by 7 orders of magnitude (about 4 orders of magnitude higher than GST). The phase transition in Se added GST also found to be between amorphous and the stable hexagonal structure. The threshold voltage at which the Ge2Sb2Te2.5Se2.5 switches to the high conducting state increases to 9V as compared to 2V in GST. Interestingly, the threshold current decrease to 1mA as compared to 1.8mA in GST indicating the Se substitution reduces the power needed for switching between the low and high conducting states. The reduction in power needed for phase change, high contrast in electrical resistivity with high thermal stability makes Ge2Sb2Te2.5Se2.5 as a better candidate for PCRAM.

In situ Studies of Phase Evolution in (Pr 1-x Nd x) 2 NiO 4 Electrodes with Various Interlayer Chemistries

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

Dogdibegovic, Emir; Alabri, Nawf Saif; Wright, Christopher J.

The interest in Pr2NiO4 (PNO) electrode stems from the necessity to develop active and stable oxygen electrodes (1-6) for solid oxide fuel cells (SOFCs) (7-9). PNO is known for its highly active nature (7,8,10), originating from its superior oxygen ion diffusion, surface exchange coefficient (2,7,9-11) and structural flexibility over a wide temperature region (from 500 to 900oC) (3,12). PNO electrode, however, does undergo structural evolution to form a higher order phase (Pr3Ni2O7) and Pr6O11 (PrOx) (8). The structural change has been a major concern because it possibly links with the performance degradation over long-term operation (7,8) Conventional x-ray diffraction (XRD)more » has been extensively used to investigate the structural evolution in nickelates in the form of powders or planar electrodes (8,10). This method has two major limitations due to its low flux and low resolution: (1) it might overlook the presence of additional phases in the system, which is especially true for praseodymium nickelates where XRD diffraction patterns of higher order phase(s) (e.g. Pr3Ni2O7) may overlap with the parent PNO phase, making quantification challenging (8); and (2) the quantification of phase evolution in electrochemically operated PNO electrode may show major structural change with almost 100% of the parent phase transition from the conventional XRD analysis, while the transmission electron microscopy (TEM) studies clearly show the regions of preserved PNO phase (7).« less

In situ Studies of Phase Evolution in (Pr1-xNdx)2NiO4 Electrodes with Various Interlayer Chemistries

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

Dogdibegovic, Emir; Alabri, Nawf S.; Wright, Christopher J.

2017-07-24

The interest in Pr2NiO4 (PNO) electrode stems from the necessity to develop active and stable oxygen electrodes (1-6) for solid oxide fuel cells (SOFCs) (7-9). PNO is known for its highly active nature (7,8,10), originating from its superior oxygen ion diffusion, surface exchange coefficient (2,7,9-11) and structural flexibility over a wide temperature region (from 500 to 900oC) (3,12). PNO electrode, however, does undergo structural evolution to form a higher order phase (Pr3Ni2O7) and Pr6O11 (PrOx) (8). The structural change has been a major concern because it possibly links with the performance degradation over long-term operation (7,8) Conventional x-ray diffraction (XRD)more » has been extensively used to investigate the structural evolution in nickelates in the form of powders or planar electrodes (8,10). This method has two major limitations due to its low flux and low resolution: (1) it might overlook the presence of additional phases in the system, which is especially true for praseodymium nickelates where XRD diffraction patterns of higher order phase(s) (e.g. Pr3Ni2O7) may overlap with the parent PNO phase, making quantification challenging (8); and (2) the quantification of phase evolution in electrochemically operated PNO electrode may show major structural change with almost 100% of the parent phase transition from the conventional XRD analysis, while the transmission electron microscopy (TEM) studies clearly show the regions of preserved PNO phase (7).« less

Influence of Sn doping in BaSnxTi1-xO3 ceramics on microstructural and dielectric properties

NASA Astrophysics Data System (ADS)

Ansari, Mohd. Azaj; Sreenivas, K.

2018-05-01

BaSnxTi1-x O3 solid solutions with varying Sn content (x = 0.00, 0.05, 0.15, 0.25) prepared by solid state reaction method have been studied for their structural and dielectric properties. X-ray diffraction and Raman spectroscopic analysis show composition induced modifications in the crystallographic structure, and with increasing Sn content the structure changes from tetragonal to cubic structure. The tetragonal distortion decreases with increasing Sn, and the structure becomes purely cubic for x =0.25. Changes in the structure are reflected in the temperature dependent dielectric properties. For increasing Sn content the peak dielectric constant is found to increase and the phase transition temperature (Tc) decreases to lower temperature. The purely cubic structure with x=0.25 shows a diffused phased transition.

Pressure-induced reversible amorphization and an amorphous–amorphous transition in Ge2Sb2Te5 phase-change memory material

PubMed Central

Sun, Zhimei; Zhou, Jian; Pan, Yuanchun; Song, Zhitang; Mao, Ho-Kwang; Ahuja, Rajeev

2011-01-01

Ge2Sb2Te5 (GST) is a technologically very important phase-change material that is used in digital versatile disks-random access memory and is currently studied for the use in phase-change random access memory devices. This type of data storage is achieved by the fast reversible phase transition between amorphous and crystalline GST upon heat pulse. Here we report pressure-induced reversible crystalline-amorphous and polymorphic amorphous transitions in NaCl structured GST by ab initio molecular dynamics calculations. We have showed that the onset amorphization of GST starts at approximately 18 GPa and the system become completely random at approximately 22 GPa. This amorphous state has a cubic framework (c-amorphous) of sixfold coordinations. With further increasing pressure, the c-amorphous transforms to a high-density amorphous structure with trigonal framework (t-amorphous) and an average coordination number of eight. The pressure-induced amorphization is investigated to be due to large displacements of Te atoms for which weak Te–Te bonds exist or vacancies are nearby. Upon decompressing to ambient conditions, the original cubic crystalline structure is restored for c-amorphous, whereas t-amorphous transforms to another amorphous phase that is similar to the melt-quenched amorphous GST. PMID:21670255

Pressure-induced reversible amorphization and an amorphous-amorphous transition in Ge₂Sb₂Te₅ phase-change memory material.

PubMed

Sun, Zhimei; Zhou, Jian; Pan, Yuanchun; Song, Zhitang; Mao, Ho-Kwang; Ahuja, Rajeev

2011-06-28

Ge(2)Sb(2)Te(5) (GST) is a technologically very important phase-change material that is used in digital versatile disks-random access memory and is currently studied for the use in phase-change random access memory devices. This type of data storage is achieved by the fast reversible phase transition between amorphous and crystalline GST upon heat pulse. Here we report pressure-induced reversible crystalline-amorphous and polymorphic amorphous transitions in NaCl structured GST by ab initio molecular dynamics calculations. We have showed that the onset amorphization of GST starts at approximately 18 GPa and the system become completely random at approximately 22 GPa. This amorphous state has a cubic framework (c-amorphous) of sixfold coordinations. With further increasing pressure, the c-amorphous transforms to a high-density amorphous structure with trigonal framework (t-amorphous) and an average coordination number of eight. The pressure-induced amorphization is investigated to be due to large displacements of Te atoms for which weak Te-Te bonds exist or vacancies are nearby. Upon decompressing to ambient conditions, the original cubic crystalline structure is restored for c-amorphous, whereas t-amorphous transforms to another amorphous phase that is similar to the melt-quenched amorphous GST.

Understanding Phase-Change Memory Alloys from a Chemical Perspective

NASA Astrophysics Data System (ADS)

Kolobov, A. V.; Fons, P.; Tominaga, J.

2015-09-01

Phase-change memories (PCM) are associated with reversible ultra-fast low-energy crystal-to-amorphous switching in GeTe-based alloys co-existing with the high stability of the two phases at ambient temperature, a unique property that has been recently explained by the high fragility of the glass-forming liquid phase, where the activation barrier for crystallisation drastically increases as the temperature decreases from the glass-transition to room temperature. At the same time the atomistic dynamics of the phase-change process and the associated changes in the nature of bonding have remained unknown. In this work we demonstrate that key to this behavior is the formation of transient three-center bonds in the excited state that is enabled due to the presence of lone-pair electrons. Our findings additionally reveal previously ignored fundamental similarities between the mechanisms of reversible photoinduced structural changes in chalcogenide glasses and phase-change alloys and offer new insights into the development of efficient PCM materials.

Understanding Phase-Change Memory Alloys from a Chemical Perspective.

PubMed

Kolobov, A V; Fons, P; Tominaga, J

2015-09-01

Phase-change memories (PCM) are associated with reversible ultra-fast low-energy crystal-to-amorphous switching in GeTe-based alloys co-existing with the high stability of the two phases at ambient temperature, a unique property that has been recently explained by the high fragility of the glass-forming liquid phase, where the activation barrier for crystallisation drastically increases as the temperature decreases from the glass-transition to room temperature. At the same time the atomistic dynamics of the phase-change process and the associated changes in the nature of bonding have remained unknown. In this work we demonstrate that key to this behavior is the formation of transient three-center bonds in the excited state that is enabled due to the presence of lone-pair electrons. Our findings additionally reveal previously ignored fundamental similarities between the mechanisms of reversible photoinduced structural changes in chalcogenide glasses and phase-change alloys and offer new insights into the development of efficient PCM materials.

Features of structure-phase transformations and segregation processes under irradiation of austenitic and ferritic-martensitic steels

NASA Astrophysics Data System (ADS)

Neklyudov, I. M.; Voyevodin, V. N.

1994-09-01

The difference between crystal lattices of austenitic and ferritic steels leads to distinctive features in mechanisms of physical-mechanical change. This paper presents the results of investigations of dislocation structure and phase evolution, and segregation phenomena in austenitic and ferritic-martensitic steels and alloys during irradiation with heavy ions in the ESUVI and UTI accelerators and by neutrons in fast reactors BOR-60 and BN-600. The influence of different factors (including different alloying elements) on processes of structure-phase transformation was studied.

The Role of Phase Changes in TiO2/Pt/TiO2 Filaments

NASA Astrophysics Data System (ADS)

Bíró, Ferenc; Hajnal, Zoltán; Dücső, Csaba; Bársony, István

2018-04-01

This work analyses the role of phase changes in TiO2/Pt/TiO2 layer stacks for micro-heater application regarding their stability and reliable operation. The polycrystalline Pt layer wrapped in a TiO2 adhesion layer underwent a continuous recrystallisation in a self-heating operation causing a drift in the resistance ( R) versus temperature ( T) performance. Simultaneously, the TiO2 adhesion layer also deteriorates at high temperature by phase changes from amorphous to anatase and rutile crystallite formation, which not only influences the Pt diffusion in different migration phenomena, but also reduces the cross section of the Pt heater wire. Thorough scanning electron microscopy, energy dispersive spectroscopy, cross-sectional transmission electron microscopy (XTEM) and electron beam diffraction analysis of the structures operated at increasing temperature revealed the elemental structural processes leading to the instabilities and the accelerated degradation, resulting in rapid breakdown of the heater wire. Owing to stability and reliability criteria, the conditions for safe operation of these layer structures could be determined.

Design rules for phase-change materials in data storage applications.

PubMed

Lencer, Dominic; Salinga, Martin; Wuttig, Matthias

2011-05-10

Phase-change materials can rapidly and reversibly be switched between an amorphous and a crystalline phase. Since both phases are characterized by very different optical and electrical properties, these materials can be employed for rewritable optical and electrical data storage. Hence, there are considerable efforts to identify suitable materials, and to optimize them with respect to specific applications. Design rules that can explain why the materials identified so far enable phase-change based devices would hence be very beneficial. This article describes materials that have been successfully employed and dicusses common features regarding both typical structures and bonding mechanisms. It is shown that typical structural motifs and electronic properties can be found in the crystalline state that are indicative for resonant bonding, from which the employed contrast originates. The occurence of resonance is linked to the composition, thus providing a design rule for phase-change materials. This understanding helps to unravel characteristic properties such as electrical and thermal conductivity which are discussed in the subsequent section. Then, turning to the transition kinetics between the phases, the current understanding and modeling of the processes of amorphization and crystallization are discussed. Finally, present approaches for improved high-capacity optical discs and fast non-volatile electrical memories, that hold the potential to succeed present-day's Flash memory, are presented. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Identifying Au-based Te alloys for optical data storage

NASA Astrophysics Data System (ADS)

Wamwangi, D.; Detemple, R.; Woeltgens, H.-W.; Wuttig, M.; Zhang, X.

2004-06-01

Au18Sb23Te59 and Au19In26Te55 have been investigated to determine their suitability as phase change recording alloys. Recrystallization experiments identify Au18Sb23Te59 as a suitable phase change material with a recrystallization time of 110 ns and high optical contrast. Coupled to the high optical contrast is a considerable density increase of 4% upon crystallization which allows phase change recording for the Au18Sb23Te59 alloy. On the other hand no recrystallization has been observed optically for Au19In26Te55 due to its low optical contrast of less than 1%. This is related to a lower density contrast of 2%. The crystallization for the Au18Sb23Te59 and Au19In26Te55 alloys observed from temperature-dependent sheet resistance measurements have yielded transition temperatures of 113 and 175 °C, and activation barriers of 1.61±0.01 eV and 2.42±0.02 eV, respectively. We report a cubic structure (a=2.99±0.002 Å) for the Au18Sb23Te59 alloy and a chalcopyrite structure (a=6.50±0.018 Å and 12.27±0.025 Å) for the Au19In26Te55 material. These results confirm that suitable phase change alloys possess cubic structures rather than the chalcopyrite structure typical for sp3 bonded semiconductors.

Changes in apple liquid phase concentration throughout equilibrium in osmotic dehydration.

PubMed

Barat, J M; Barrera, C; Frías, J M; Fito, P

2007-03-01

Previous results on apple tissue equilibration during osmotic dehydration showed that, at very long processing times, the solute concentrations of the fruit liquid phase and the osmotic solution were the same. In the present study, changes in apple liquid phase composition throughout equilibrium in osmotic dehydration were analyzed and modeled. Results showed that, by the time osmosed samples reached the maximum weight and volume loss, solute concentration of the fruit liquid phase was higher than that of the osmotic solution. The reported overconcentration could be explained in terms of the apple structure shrinkage that occurred during the osmotic dehydration with highly concentrated osmotic solutions due to the elastic response of the food structure to the loss of water and intake of solutes. The fruit liquid phase overconcentration rate was observed to depend on the concentration of the osmotic solution, the processing temperature, the sample size, and shape of the cellular tissue.

Evidence for photo-induced monoclinic metallic VO{sub 2} under high pressure

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

Hsieh, Wen-Pin, E-mail: wphsieh@stanford.edu; Mao, Wendy L.; Department of Geological and Environmental Sciences, Stanford University, Stanford, California 94305

2014-01-13

We combine ultrafast pump-probe spectroscopy with a diamond-anvil cell to decouple the insulator-metal electronic transition from the lattice symmetry changing structural transition in the archetypal strongly correlated material vanadium dioxide. Coherent phonon spectroscopy enables tracking of the photo-excited phonon vibrational frequencies of the low temperature, monoclinic (M{sub 1})-insulating phase that transforms into the metallic, tetragonal rutile structured phase at high temperature or via non-thermal photo-excitations. We find that in contrast with ambient pressure experiments where strong photo-excitation promptly induces the electronic transition along with changes in the lattice symmetry, at high pressure, the coherent phonons of the monoclinic (M{sub 1})more » phase are still clearly observed upon the photo-driven phase transition to a metallic state. These results demonstrate the possibility of synthesizing and studying transient phases under extreme conditions.« less

Thermal properties and phase transition in the fluoride, (NH{sub 4}){sub 3}SnF{sub 7}

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

Kartashev, A.V.; Astafijev Krasnoyarsk State Pedagogical University, 660049 Krasnoyarsk; Gorev, M.V.

2016-05-15

Calorimetric, dilatometric and differential thermal analysis studies were performed on (NH{sub 4}){sub 3}SnF{sub 7} for a wide range of temperatures and pressures. Large entropy (δS{sub 0}=22 J/mol K) and elastic deformation (δ(ΔV/V){sub 0}=0.89%) jumps have proven that the Pa-3↔Pm-3m phase transition is a strong first order structural transformation. A total entropy change of ΔS{sub 0}=32.5 J/mol K is characteristic for the order–disorder phase transition, and is equal to the sum of entropy changes in the related material, (NH{sub 4}){sub 3}TiF{sub 7}, undergoing transformation between the two cubic phases through the intermediate phases. Hydrostatic pressure decreases the stability of the highmore » temperature Pm-3m phase in (NH{sub 4}){sub 3}SnF{sub 7}, contrary to (NH{sub 4}){sub 3}TiF{sub 7}, characterised by a negative baric coefficient. The effect of experimental conditions on the chemical stability of (NH{sub 4}){sub 3}SnF{sub 7} was observed. - Graphical abstract: Strong first order structural transformation Pa-3↔Pm-3m in (NH{sub 4}){sub 3}SnF{sub 7} is associated with very large total entropy change of ΔS{sub 0}=32.5 J/mol K characteristic for the ordering processes and equal to the sum of entropy changes in the related (NH{sub 4}){sub 3}TiF{sub 7} undergoing transformation between the same two cubic phases through the intermediate phases. - Highlights: • (NH{sub 4}){sub 3}SnF{sub 7} undergoes strong first order Pa-3↔Pm-3m phase transition. • Anomalous behaviour of ΔC{sub p} and ΔV/V exists far below phase transition temperature. • Structural distortions are accompanied by huge total entropy change ΔS≈Rln50. • High pressure strongly increases the stability of Pa-3 phase in (NH{sub 4}){sub 3}SnF{sub 7}. • Entropy of the Pa-3↔Pm-3m phase transition does not depend on pressure.« less

Crystalline Structure and Vacancy Ordering across a Surface Phase Transition in Sn/Cu(001).

PubMed

Martínez-Blanco, J; Joco, V; Quirós, C; Segovia, P; Michel, E G

2018-01-18

We report a surface X-ray diffraction study of the crystalline structure changes and critical behavior across the (3√2 × √2)R45° → (√2 × √2)R45° surface phase transition at 360 K for 0.5 monolayers of Sn on Cu(100). The phase transition is of the order-disorder type and is due to the disordering of the Cu atomic vacancies present in the low temperature phase. Two different atomic sites for Sn atoms, characterized by two different heights, are maintained across the surface phase transition.

Time-domain separation of optical properties from structural transitions in resonantly bonded materials.

PubMed

Waldecker, Lutz; Miller, Timothy A; Rudé, Miquel; Bertoni, Roman; Osmond, Johann; Pruneri, Valerio; Simpson, Robert E; Ernstorfer, Ralph; Wall, Simon

2015-10-01

The extreme electro-optical contrast between crystalline and amorphous states in phase-change materials is routinely exploited in optical data storage and future applications include universal memories, flexible displays, reconfigurable optical circuits, and logic devices. Optical contrast is believed to arise owing to a change in crystallinity. Here we show that the connection between optical properties and structure can be broken. Using a combination of single-shot femtosecond electron diffraction and optical spectroscopy, we simultaneously follow the lattice dynamics and dielectric function in the phase-change material Ge2Sb2Te5 during an irreversible state transformation. The dielectric function changes by 30% within 100 fs owing to a rapid depletion of electrons from resonantly bonded states. This occurs without perturbing the crystallinity of the lattice, which heats with a 2-ps time constant. The optical changes are an order of magnitude larger than those achievable with silicon and present new routes to manipulate light on an ultrafast timescale without structural changes.

Thermal, spectroscopic and structural characterization of isostructural phase transition in 4-hydroxybenzaldehyde

NASA Astrophysics Data System (ADS)

Panicker, Lata

2018-05-01

Polycrystalline samples of 4-hydroxybenzaldehyde (4-HOBAL) were investigated using differential scanning calorimeter (DSC), Raman spectroscopy and X-ray powder diffraction. The DSC data indicated that 4-HOBAL on heating undergoes a polymorphic transformation from polymorph I to polymorph II. The polymorph II formed remains metastable at ambient condition and transforms to polymorph I when annealed at ambient temperature for more than seven days. The structural information of polymorphs I and II obtained using its X-ray powder diffraction patterns indicated that 4-HOBAL undergoes an isostructural phase transition from polymorph I (monoclinic, P21/c) to polymorph II (monoclinic, P21/c). Raman data suggest that this structural change is associated with some change in its molecular interactions. Thus, in 4-HOBAL the polymorphic phase transformation (II to I) even though energetically favoured is kinetically hindered.

Temperature-triggered reversible dielectric and nonlinear optical switch based on the one-dimensional organic-inorganic hybrid phase transition compound [C6H11NH3]2CdCl4.

PubMed

Liao, Wei-Qiang; Ye, Heng-Yun; Fu, Da-Wei; Li, Peng-Fei; Chen, Li-Zhuang; Zhang, Yi

2014-10-20

The one-dimensional organic-inorganic hybrid compound bis(cyclohexylammonium) tetrachlorocadmate(II) (1), in which the adjacent infinite [CdCl4]n(-) chains are connected to each other though Cd···Cl weak interactions to form perovskite-type layers of corner-sharing CdCl6 octahedra separated by cyclohexylammonium cation bilayers, was synthesized. It undergoes two successive structural phase transitions, at 215 and 367 K, which were confirmed by systematic characterizations including differential scanning calorimetry (DSC) measurements, variable-temperature structural analyses, and dielectric and second harmonic generation (SHG) measurements. A precise structural analysis discloses that the phase transition at 215 K is induced by the disorder-order transition of cyclohexylammonium cations, while the phase transition at 367 K derives from changes in the relative location of Cd atoms. Emphatically, both the dielectric constant and SHG intensity of 1 show a striking change between low and high states at around 367 K, which reveals that 1 might be considered as a potential dielectric and nonlinear optical (NLO) switch with high-temperature response characterization, excellent reversibility, and obvious change of states.

Revealing the Origins of Mechanically Induced Fluorescence Changes in Organic Molecular Crystals.

PubMed

Wilbraham, Liam; Louis, Marine; Alberga, Domenico; Brosseau, Arnaud; Guillot, Régis; Ito, Fuyuki; Labat, Frédéric; Métivier, Rémi; Allain, Clémence; Ciofini, Ilaria

2018-05-29

Mechanofluorochromic molecular materials display a change in fluorescence color through mechanical stress. Complex structure-property relationships in both the crystalline and amorphous phases of these materials govern both the presence and strength of this behavior, which is usually deemed the result of a mechanically induced phase transition. However, the precise nature of the emitting species in each phase is often a matter of speculation, resulting from experimental data that are difficult to interpret, and a lack of an acceptable theoretical model capable of capturing complex environmental effects. With a combined strategy using sophisticated experimental techniques and a new theoretical approach, here the varied mechanofluorochromic behavior of a series of difluoroboron diketonates is shown to be driven by the formation of low-energy exciton traps in the amorphous phase, with a limited number of traps giving rise to the full change in fluorescence color. The results highlight intrinsic structural links between crystalline and amorphous phases, and how these may be exploited for further development of powerful mechanofluorochromic assemblies, in line with modern crystal engineering approaches. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electrochemically Induced Insulator-Metal-Insulator Transformations of Vanadium Dioxide Nanocrystal Films

NASA Astrophysics Data System (ADS)

Milliron, Delia; Dahlman, Clayton; Leblanc, Gabriel; Bergerud, Amy

Vanadium dioxide (VO2) undergoes significant optical, electronic, and structural changes as it transforms between the low-temperature monoclinic and high-temperature rutile phases. The low-temperature state is insulating and transparent, while the high-temperature state is metallic and IR blocking. Alternative stimuli have been utilized to trigger insulator-to-metal transformations in VO2, including electrochemical gating. Here, VO2 nanocrystal films have been prepared by solution deposition of V2O3 nanocrystals followed by oxidative annealing. Nanocrystalline VO2 films are electrochemically reduced, inducing changes in their electronic and optical properties. We observe a reversible transition between infrared transparent insulating phases and a darkened metallic phase by in situ visible-near-infrared spectroelectrochemistry and correlate these observations with structural and electronic changes monitored by X-ray absorption spectroscopy, X-ray diffraction, Raman spectroscopy, and conductivity measurements. Reduction causes an initial transformation to a metallic, IR-colored distorted monoclinic phase. However, an unexpected reversible transition from conductive, reduced monoclinic VO2 to an infrared-transparent insulating phase is observed upon further reduction.

High pressure polymorphs and amorphization of upconversion host material NaY(WO{sub 4}){sub 2}

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

Hong, Fang; Yue, Binbin, E-mail: yuebb@hpstar.ac.cn, E-mail: chenbin@hpstar.ac.cn; The Advanced Light Source, Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, California 94720

2016-07-25

The pressure effect on the structural change of upconversion host material NaY(WO{sub 4}){sub 2} was studied by using in-situ synchrotron X-ray diffraction. A transition from the initial scheelite phase to the M-fergusonite phase occurs near 10 GPa, and another phase transition is found near 27.5 GPa, which could be an isostructural transition without symmetry change. The sample becomes amorphous when the pressure is fully released from high pressure. This work demonstrates the possibility of synthesizing various polymorph structures for non-linear optical applications with a high pressure, chemical doping, or strained thin-film nanostructure process.

Hybrid Perovskite Phase Transition and Its Ionic, Electrical and Optical Properties

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

Hoque, Md Nadim Ferdous; Islam, Nazifah; Zhu, Kai

Hybrid perovskite solar cells (PSCs) under normal operation will reach a temperature above ~ 60 °C, across the tetragonal-cubic structural phase transition of methylammonium lead iodide (MAPbI 3). Whether the structural phase transition could result in dramatic changes of ionic, electrical and optical properties that may further impact the PSC performances should be studied. Herein, we report a structural phase transition temperature of MAPbI 3thin film at ~ 55 °C, but a striking contrast occurred at ~ 45 °C in the ionic and electrical properties of MAPbI 3due to a change of the ion activation energy from 0.7 eV tomore » 0.5 eV. The optical properties exhibited no sharp transition except for the steady increase of the bandgap with temperature. It was also observed that the activation energy for ionic migration steadily increased with increased grain sizes, and reduction of the grain boundary density reduced the ionic migration.« less

Role of structural barriers for carotenoid bioaccessibility upon high pressure homogenization.

PubMed

Palmero, Paola; Panozzo, Agnese; Colle, Ines; Chigwedere, Claire; Hendrickx, Marc; Van Loey, Ann

2016-05-15

A specific approach to investigate the effect of high pressure homogenization on the carotenoid bioaccessibility in tomato-based products was developed. Six different tomato-based model systems were reconstituted in order to target the specific role of the natural structural barriers (chromoplast substructure/cell wall) and of the phases (soluble/insoluble) in determining the carotenoid bioaccessibility and viscosity changes upon high pressure homogenization. Results indicated that in the absence of natural structural barriers (carotenoid enriched oil), the soluble and insoluble phases determined the carotenoid bioaccessibility upon processing whereas, in their presence, these barriers governed the bioaccessibility. Furthermore, it was shown that the increment of the viscosity upon high pressure homogenization is determined by the presence of insoluble phase, however, this result was related to the initial ratio of the soluble:insoluble phases in the system. In addition, no relationship between the changes in viscosity and carotenoid bioaccessibility upon high pressure homogenization was found. Copyright © 2015 Elsevier Ltd. All rights reserved.

Nonequilibrium Phase Precursors during a Photoexcited Insulator-to-Metal Transition in V2O3

NASA Astrophysics Data System (ADS)

Singer, Andrej; Ramirez, Juan Gabriel; Valmianski, Ilya; Cela, Devin; Hua, Nelson; Kukreja, Roopali; Wingert, James; Kovalchuk, Olesya; Glownia, James M.; Sikorski, Marcin; Chollet, Matthieu; Holt, Martin; Schuller, Ivan K.; Shpyrko, Oleg G.

2018-05-01

Here, we photoinduce and directly observe with x-ray scattering an ultrafast enhancement of the structural long-range order in the archetypal Mott system V2O3 . Despite the ultrafast increase in crystal symmetry, the change of unit cell volume occurs an order of magnitude slower and coincides with the insulator-to-metal transition. The decoupling between the two structural responses in the time domain highlights the existence of a transient photoinduced precursor phase, which is distinct from the two structural phases present in equilibrium. X-ray nanoscopy reveals that acoustic phonons trapped in nanoscale twin domains govern the dynamics of the ultrafast transition into the precursor phase, while nucleation and growth of metallic domains dictate the duration of the slower transition into the metallic phase. The enhancement of the long-range order before completion of the electronic transition demonstrates the critical role the nonequilibrium structural phases play during electronic phase transitions in correlated electrons systems.

Interferometric characterization of the structured polarized light beam produced by the conical refraction phenomenon.

PubMed

Peinado, Alba; Turpin, Alex; Iemmi, Claudio; Márquez, Andrés; Kalkandjiev, Todor K; Mompart, Jordi; Campos, Juan

2015-07-13

The interest on the conical refraction (CR) phenomenon in biaxial crystals has revived in the last years due to its prospective for generating structured polarized light beams, i.e. vector beams. While the intensity and the polarization structure of the CR beams are well known, an accurate experimental study of their phase structure has not been yet carried out. We investigate the phase structure of the CR rings by means of a Mach-Zehnder interferometer while applying the phase-shifting interferometric technique to measure the phase at the focal plane. In general the two beams interfering correspond to different states of polarization (SOP) which locally vary. To distinguish if there is an additional phase added to the geometrical one we have derived the appropriate theoretical expressions using the Jones matrix formalism. We demonstrate that the phase of the CR rings is equivalent to that one introduced by an azimuthally segmented polarizer with CR-like polarization distribution. Additionally, we obtain direct evidence that the Poggendorff dark ring is an annular singularity, with a π phase change between the inner and outer bright rings.

Multi-level storage and ultra-high speed of superlattice-like Ge50Te50/Ge8Sb92 thin film for phase-change memory application.

PubMed

Wu, Weihua; Chen, Shiyu; Zhai, Jiwei; Liu, Xinyi; Lai, Tianshu; Song, Sannian; Song, Zhitang

2017-10-06

Superlattice-like Ge 50 Te 50 /Ge 8 Sb 92 (SLL GT/GS) thin film was systematically investigated for multi-level storage and ultra-fast switching phase-change memory application. In situ resistance measurement indicates that SLL GT/GS thin film exhibits two distinct resistance steps with elevated temperature. The thermal stability of the amorphous state and intermediate state were evaluated with the Kissinger and Arrhenius plots. The phase-structure evolution revealed that the amorphous SLL GT/GS thin film crystallized into rhombohedral Sb phase first, then the rhombohedral GeTe phase. The microstructure, layered structure, and interface stability of SLL GT/GS thin film was confirmed by using transmission electron microscopy. The transition speed of crystallization and amorphization was measured by the picosecond laser pump-probe system. The volume variation during the crystallization was obtained from x-ray reflectivity. Phase-change memory (PCM) cells based on SLL GT/GS thin film were fabricated to verify the multi-level switching under an electrical pulse as short as 30 ns. These results illustrate that the SLL GT/GS thin film has great potentiality in high-density and high-speed PCM applications.

First-principles study of the liquid and amorphous phases of In2Te3

NASA Astrophysics Data System (ADS)

Dragoni, D.; Gabardi, S.; Bernasconi, M.

2017-08-01

Structural, dynamical, and electronic properties of the liquid and amorphous phase of the In2Te3 compound have been studied by means of density functional molecular dynamics simulations. This system is of interest as a phase change material, undergoing a fast and reversible change between the crystalline and amorphous phases upon heating. It can be seen as a constituent of ternary InSbTe alloys which are receiving attention for application in electronic phase change memories. Amorphous models of In2Te3 300 -atom large have been generated by quenching from the melt by using different exchange and correlation functionals and different descriptions of the van der Waals interaction. It turns out the local bonding geometry of the amorphous phase is mostly tetrahedral with corner and edge sharing tetrahedra similar to those found in the crystalline phases of the InTe, In2Te3 , and In2Te5 compounds. Benchmark calculations on the crystalline α phase of In2Te3 in the defective zincblend geometry have also been performed. The calculations reveal that the high symmetric F 4 ¯3 m structure inferred experimentally from x-ray diffraction for the α phase must actually result from a random distribution of Te-Te bonds in different octahedral cages formed by the coalescence of vacancies in the In sublattice.

Enhancing heat capacity of colloidal suspension using nanoscale encapsulated phase-change materials for heat transfer.

PubMed

Hong, Yan; Ding, Shujiang; Wu, Wei; Hu, Jianjun; Voevodin, Andrey A; Gschwender, Lois; Snyder, Ed; Chow, Louis; Su, Ming

2010-06-01

This paper describes a new method to enhance the heat-transfer property of a single-phase liquid by adding encapsulated phase-change nanoparticles (nano-PCMs), which absorb thermal energy during solid-liquid phase changes. Silica-encapsulated indium nanoparticles and polymer-encapsulated paraffin (wax) nanoparticles have been made using colloid method, and suspended into poly-alpha-olefin (PAO) and water for potential high- and low-temperature applications, respectively. The shells prevent leakage and agglomeration of molten phase-change materials, and enhance the dielectric properties of indium nanoparticles. The heat-transfer coefficients of PAO containing indium nanoparticles (30% by mass) and water containing paraffin nanoparticles (10% by mass) are 1.6 and 1.75 times higher than those of corresponding single-phase fluids. The structural integrity of encapsulation allows repeated use of such nanoparticles for many cycles in high heat generating devices.

Radiation Heat Transfer Modeling Improved for Phase-Change, Thermal Energy Storage Systems

NASA Technical Reports Server (NTRS)

Kerslake, Thomas W.; Jacqmin, David A.

1998-01-01

Spacecraft solar dynamic power systems typically use high-temperature phase-change materials to efficiently store thermal energy for heat engine operation in orbital eclipse periods. Lithium fluoride salts are particularly well suited for this application because of their high heat of fusion, long-term stability, and appropriate melting point. Considerable attention has been focused on the development of thermal energy storage (TES) canisters that employ either pure lithium fluoride (LiF), with a melting point of 1121 K, or eutectic composition lithium-fluoride/calcium-difluoride (LiF-20CaF2), with a 1040 K melting point, as the phase-change material. Primary goals of TES canister development include maximizing the phase-change material melt fraction, minimizing the canister mass per unit of energy storage, and maximizing the phase-change material thermal charge/discharge rates within the limits posed by the container structure.

Role of Hf on Phase Formation in Ti45Zr(38-x)Hf(x)Ni17 Liquids and Solids

NASA Technical Reports Server (NTRS)

Wessels, V.; Sahu, K. K.; Gangopadhyay, A. K.; Huett, V. T.; Canepari, S.; Goldman, A. I.; Hyers, R. W.; Kramer, M. J.; Rogers, J. R.; Kelton, K. F.;

Structural Transformation of LiFePO4 during Ultrafast Delithiation.

PubMed

Kuss, Christian; Trinh, Ngoc Duc; Andjelic, Stefan; Saulnier, Mathieu; Dufresne, Eric M; Liang, Guoxian; Schougaard, Steen B

2017-12-21

The prolific lithium battery electrode material lithium iron phosphate (LiFePO 4 ) stores and releases lithium ions by undergoing a crystallographic phase change. Nevertheless, it performs unexpectedly well at high rate and exhibits good cycling stability. We investigate here the ultrafast charging reaction to resolve the underlying mechanism while avoiding the limitations of prevailing electrochemical methods by using a gaseous oxidant to deintercalate lithium from the LiFePO 4 structure. Oxidizing LiFePO 4 with nitrogen dioxide gas reveals structural changes through in situ synchrotron X-ray diffraction and electronic changes through in situ UV/vis reflectance spectroscopy. This study clearly shows that ultrahigh rates reaching 100% state of charge in 10 s does not lead to a particle-wide union of the olivine and heterosite structures. An extensive solid solution phase is therefore not a prerequisite for ultrafast charge/discharge.

Structural Transformation of LiFePO 4 during Ultrafast Delithiation

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

Kuss, Christian; Trinh, Ngoc Duc; Andjelic, Stefan

The prolific lithium battery electrode material lithium iron phosphate (LiFePO 4) stores and releases lithium ions by undergoing a crystallographic phase change. Nevertheless, it performs unexpectedly well at high rate and exhibits good cycling stability. Here we investigate here the ultrafast charging reaction to resolve the underlying mechanism while avoiding the limitations of prevailing electrochemical methods by using a gaseous oxidant to deintercalate lithium from the LiFePO 4 structure. Oxidizing LiFePO 4 with nitrogen dioxide gas reveals structural changes through in situ synchrotron X-ray diffraction and electronic changes through in situ UV/vis reflectance spectroscopy. This study clearly shows that ultrahighmore » rates reaching 100% state of charge in 10 s does not lead to a particle-wide union of the olivine and heterosite structures. An extensive solid solution phase is therefore not a prerequisite for ultrafast charge/discharge.« less

Structural Transformation of LiFePO 4 during Ultrafast Delithiation

DOE PAGES

Kuss, Christian; Trinh, Ngoc Duc; Andjelic, Stefan; ...

2017-12-05

The prolific lithium battery electrode material lithium iron phosphate (LiFePO 4) stores and releases lithium ions by undergoing a crystallographic phase change. Nevertheless, it performs unexpectedly well at high rate and exhibits good cycling stability. Here we investigate here the ultrafast charging reaction to resolve the underlying mechanism while avoiding the limitations of prevailing electrochemical methods by using a gaseous oxidant to deintercalate lithium from the LiFePO 4 structure. Oxidizing LiFePO 4 with nitrogen dioxide gas reveals structural changes through in situ synchrotron X-ray diffraction and electronic changes through in situ UV/vis reflectance spectroscopy. This study clearly shows that ultrahighmore » rates reaching 100% state of charge in 10 s does not lead to a particle-wide union of the olivine and heterosite structures. An extensive solid solution phase is therefore not a prerequisite for ultrafast charge/discharge.« less

Phonon Instability and Broken Long-Ranged p Bond in Ge-Sb-Te Phase-Change Materials from First Principles

NASA Astrophysics Data System (ADS)

Song, Young-Sun; Kim, Jeongwoo; Jhi, Seung-Hoon

2018-05-01

Ge-Sb-Te (GST) compounds exhibit substantial electrical and optical contrast between the amorphous and crystalline phases. Despite extensive studies of GST compounds, the underlying mechanism for fast transitions between the amorphous and crystalline phases is yet to be revealed. In this paper, we study the properties of phonons and a long-ranged p -orbital network of hexagonal GST compounds using first-principles calculations. By investigating volume-dependent phonon dispersions, we observe the structural instability at elevated temperature due to the spontaneous softening of a specific in-plane vibrational mode (Eu ). We find that the atomic distortion by the Eu mode is associated with weakening of delocalized p bonding inducing large structural and electrical changes. We also discuss how to manipulate the Eu mode to control the device performance. Our finding helps deepen the understanding of the phase-change mechanism and improve the device performance, especially the switching power and operating temperature.

Solitons in Crystalline Processes; Statistical thermodynamics of structural phase transitions and mesoscopic disorder

NASA Astrophysics Data System (ADS)

Fujimoto, Minoru

2017-11-01

Solitons in Crystalline Processes is an introduction to the statistical thermodynamics of phase transitions in crystallized solids. This book is written as an introductory treatise with respect to the soliton concept, from structural transitions where the crystal symmetry changes, to magnets and superconductors, describing the role of nonlinear excitations in detail.

Adiabatic Shear - An Annotated Bibliography

DTIC Science & Technology

1974-07-01

A. Deformation Hardening/Softening B. Cryogenic Deformation C. Ductaity D. Plasticity !•-. Fracture F, Structure and Phase Transformation ...Structural changes and phase transformations are also noted. The Hiidden release of elastic stored energy, the high hydrostatic pressure, and the...crackintr increased with increasing pellet velocity. Slip without transformation was oliservcd in both the aluminum alloy and stainless steel plates

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 the particle environment. Finally, we revise the problem of applicability of IR spectroscopy to the lattice vibrations of hematite nanoparticles, demonstrating that structural comparison of different samples is much more reliable if it is based on the E(u) band at about 460 cm(-1) and the spinel band at 690 cm(-1), instead of the A(2u)/E(u) band at about 550 cm(-1) used in previous work. The new methodology is applied to analysis of the reported IR spectra of Martian hematite.

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

Gargarella, P., E-mail: piter@ufscar.br; Departamento de Engenharia de Materiais, Universidade Federal de São Carlos, Rodovia Washington Luiz, Km 235, 13565-905 São Carlos, São Paulo; Pauly, S.

The structural evolution of Ti{sub 50}Cu{sub 43}Ni{sub 7} and Ti{sub 55}Cu{sub 35}Ni{sub 10} metallic glasses during heating was investigated by in-situ synchrotron X-ray diffraction. The width of the most intense diffraction maximum of the glassy phase decreases slightly during relaxation below the glass transition temperature. Significant structural changes only occur above the glass transition manifesting in a change in the respective peak positions. At even higher temperatures, nanocrystals of the shape memory B2-Ti(Cu,Ni) phase precipitate, and their small size hampers the occurrence of a martensitic transformation.

Pressure-induced phase transitions and correlation between structure and superconductivity in iron-based superconductor Ce(O(0.84)F(0.16))FeAs.

PubMed

Zhao, Jinggeng; Liu, Haozhe; Ehm, Lars; Dong, Dawei; Chen, Zhiqiang; Liu, Qingqing; Hu, Wanzheng; Wang, Nanlin; Jin, Changqing

2013-07-15

High-pressure angle-dispersive X-ray diffraction experiments on iron-based superconductor Ce(O(0.84)F(0.16))FeAs were performed up to 54.9 GPa at room temperature. A tetragonal to tetragonal isostructural phase transition starts at about 13.9 GPa, and a new high-pressure phase has been found above 33.8 GPa. At pressures above 19.9 GPa, Ce(O(0.84)F(0.16))FeAs completely transforms to a high-pressure tetragonal phase, which remains in the same tetragonal structure with a larger a-axis and smaller c-axis than those of the low-pressure tetragonal phase. The structure analysis shows a discontinuity in the pressure dependences of the Fe-As and Ce-(O, F) bond distances, as well as the As-Fe-As and Ce-(O, F)-Ce bond angles in the transition region, which correlates with the change in T(c) of this compound upon compression. The isostructural phase transition in Ce(O(0.84)F(0.16))FeAs leads to a drastic drop in the superconducting transition temperature T(c) and restricts the superconductivity at low temperature. For the 1111-type iron-based superconductors, the structure evolution and following superconductivity changes under compression are related to the radius of lanthanide cations in the charge reservoir layer.

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.

Structure and Properties of Sn2Se3, a mixed valent tin selenium compound

NASA Astrophysics Data System (ADS)

Xing, Guangzong; Li, Yuwei; Fan, Xiaofeng; Zhang, Lijun; Singh, David

Sn2Se3 is a possibly expected phase based on analogy with Sn2S3 but it has never been reported. It is of interest due to reported phase change memories using this composition using transitions between an amorphous phase and an unknown crystalline phase. We identify the crystal structure Sn2Se3 and report its properties at ambient pressure based on the ab initio evolutionary methodology for crystal structure prediction implemented in the Calypso code. We find a structure based on Sn-Se ribbons with clear Sn(II)and Sn(IV)sites similar to the structure of Sn2S3. Compared with the known phase SnSe (Pnma) +SnSe2 (P-3m1), the energy is only 2.3meV/atom higher. The electronic structure of this phase shows mixed valent tins Sn2+ and Sn4+ in this compound. A small band gap of 0.023 eV is obtained from the band structure consistent with the small resistance reported by Kyung-Min Chung et al. Work at the University of Missouri is supported by DOE through the S3TEC EFRC.

The microdopant effects of surfactant elements on structure-phase transitions during the rapid quenched crystallization of Fe-C-based melts

NASA Astrophysics Data System (ADS)

Polukhin, V. A.; Belyakova, R. M.; Rigmant, L. K.

2008-02-01

The nature of microdopant effects of surfactant Te and H2 reagents on structure-phase transitions in rapidly quenched and crystallized eutectic Fe-C-based melts were studied by experimental and computer methods. On the base of results of statistic-geometrical analysis the new information about the structure changes in multi-scaling systems -from meso- to nano-ones were obtained.

Effect of Hydrostatic Pressure on the Structural, Electronic and Optical Properties of SnS2 with a Cubic Structure: The DFT Approach

NASA Astrophysics Data System (ADS)

Bakhshayeshi, A.; Taghavi Mendi, R.; Majidiyan Sarmazdeh, M.

2018-02-01

Recently, a cubic structure of polymorphic SnS2 has been synthesized experimentally, which is stable at room temperature. In this paper, we calculated some structural, electronic and optical properties of the cubic SnS2 structure based on the full potential-linearized augmented plane waves method. We also studied the effect of hydrostatic pressure on the physical properties of the cubic SnS2 structure. Structural results show that the compressibility of the cubic SnS2 phase is greater than its trigonal phase and the compressibility decreases with increasing pressure. Investigations of the electronic properties indicate that pressure changes the density of states and the energy band gap increases with increasing pressure. The variation of energy band gap versus pressure is almost linear. We concluded that cubic SnS2 is a semiconductor with an indirect energy band gap, like its trigonal phase. The optical calculations revealed that the dielectric constant decreases with increasing pressure, and the width of the forbidden energy interval increases for electromagnetic wave propagation. Moreover, plasmonic energy and refractive index are changed with increasing pressure.

Structural transition in lanthanum gallate and transformation of the fine structure of the EPR spectrum of a Gd3+ impurity center

NASA Astrophysics Data System (ADS)

Vazhenin, V. A.; Guseva, V. B.; Fokin, A. V.; Potapov, A. P.; Artyomov, M. Yu.

2011-04-01

Abrupt changes in resonance positions, hysteretic temperature behavior, and coexistence of phases, which indicate a first-order phase transition, have been revealed from measurements of temperature dependences of the EPR spectra of Gd3+ and Mn4+ centers in the vicinity of the structural transition of lanthanum gallate. The transformation of monoclinic Gd3+ centers into trigonal Gd3+ centers upon the phase transition has been used to estimate the adequacy of two approximations of the superposition model for parameters of the zero-field splitting of the ground state.

Structural phase transition of gold under uniaxial, tensile, and triaxial stresses: An ab initio study

NASA Astrophysics Data System (ADS)

Durandurdu, Murat

2007-07-01

The behavior of gold crystal under uniaxial, tensile, and three different triaxial stresses is studied using an ab initio constant pressure technique within a generalized gradient approximation. Gold undergoes a phase transformation from the face-centered-cubic structure (fcc) to a body-centered-tetragonal (bct) structure having the space group of I4/mmm with the application of uniaxial stress, while it transforms to a face-centered-tetragonal (fct) phase within I4/mmm symmetry under uniaxial tensile loading. Further uniaxial compression of the bct phase results in a symmetry change from I4/mmm to P1 at high stresses and ultimately structural failure around 200.0GPa . For the case of triaxial stresses, gold also converts into a bct state. The critical stress for the fcc-to-bct transformation increases as the ratio of the triaxial stress increases. Both fct and bct phases are elastically unstable.

Vapor-crystal phase transition in synthesis of paracetamol films by vacuum evaporation and condensation

NASA Astrophysics Data System (ADS)

Belyaev, A. P.; Rubets, V. P.; Antipov, V. V.; Bordei, N. S.; Zarembo, V. I.

2014-03-01

We report on the structural and technological investigations of the vapor-crystal phase transition during synthesis of paracetamol films of the monoclinic system by vacuum evaporation and condensation in the temperature range 220-320 K. The complex nature of the transformation accompanied by the formation of a gel-like phase is revealed. The results are interpreted using a model according to which the vapor-crystal phase transition is not a simple first-order phase transition, but is a nonlinear superposition of two phase transitions: a first-order transition with a change in density and a second-order phase transition with a change in ordering. Micrographs of the surface of the films are obtained at different phases of formation.

Effect of heat treatment on the structure and hardness of high-entropy alloys CoCrFeNiMnV x ( x = 0.25, 0.5, 0.75, 1)

NASA Astrophysics Data System (ADS)

Shaysultanov, D. G.; Stepanov, N. D.; Salishchev, G. A.; Tikhonovsky, M. A.

2017-06-01

High-entropy alloys CoCrFeNiMnVKharkov Institute of Physics and Technology, ul. Akademicheskaya 1, Kharkov 61108 (Kharkov Institute of Physics and Technology, ul. Akademicheskaya 1, Kharkov 61108 = 0.25, 0.5, 0.75, 1) were prepared by vacuum arc melting. The structure and microhardness of the alloys have been studied in the cast state and after annealing at temperatures of 700-1100°C. It has been found that the alloys consist of the fcc (γ) solid solution and intermetallic sigma (σ) phase. The volume fraction of the σ phase increases with increasing vanadium content. As a result of annealing, phase transformations occur, including the precipitation of σ particles from the γ phase and, vice versa, the precipitation of γ particles from the σ phase. It has been shown that the change in the volume fraction of the σ phase upon annealing occurs due to the changes in the total content of σ-forming elements, chromium and vanadium, in accordance with the lever rule. With increasing temperature, the volume fraction of the σ phase varies nonmonotonically; first, it increases, then it decreases. The microhardness of the alloys correlates well with the change in the volume fraction of the σ phase. The mechanisms of the phase transformations and quantitative relationships between chemical and phase compositions of the alloys and their hardness are discussed.

Phase change properties of Ge2Sb2Te5 compared to Ge4Sb1Te5 with respect to data storage applications

NASA Astrophysics Data System (ADS)

Friedrich, I.; Weidenhof, V.; Njoroge, W.; Franz, P.; Wuttig, M.

2000-03-01

To be able to adjust material properties to the demands of rewritable optical storage applications (high data density and transfer rates) we have investigated and compared the phase change characteristics of thin sputtered Ge2Sb2Te5- and Ge4Sb1Te5-films. Both crystallize into a rocksalt structure at 157C, and 150C, respectively. The material with the higher content of Ge shows a significantly higher activation energy (EA=3.7eV in comparison to EA=2.24eV), as confirmed by temperature dependent electrical measurements. This results in a larger incubation time for laser modification on the ns-scale. Ge2Sb2Te5 shows a second transition into a rather complex hexagonal structure at 310C (EA=3.64eV). The optical properties of both phases are slightly different. Laser modified areas are always in the first phase as confirmed by TEM and SAD. Hence there is a risk of a coexistence of two phases which would lead to an increase of the noise level in storage applications. This can be avoided by using a crystalline matrix with rocksalt structure. By capping the single phase change films with a thin dielectric layer the transition temperatures and activation energies are increasing for both materials, which might be attributed to changes of the tension state at the interface. footnotes the note goes between the ; number. set of curly braces; then put the associated URL in the set. The command may go anywhere in the abstract. the text in the first curly braces will show the printed version.

In-situ crystallization of GeTe\\GaSb phase change memory stacked films

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

Velea, A., E-mail: alin.velea@psi.ch; National Institute of Materials Physics, RO-077125 Magurele, Ilfov; Borca, C. N.

2014-12-21

Single and double layer phase change memory structures based on GeTe and GaSb thin films were deposited by pulsed laser deposition (PLD). Their crystallization behavior was studied using in-situ synchrotron techniques. Electrical resistance vs. temperature investigations, using the four points probe method, showed transition temperatures of 138 °C and 198 °C for GeTe and GaSb single films, respectively. It was found that after GeTe crystallization in the stacked films, Ga atoms from the GaSb layer diffused in the vacancies of the GeTe crystalline structure. Therefore, the crystallization temperature of the Sb-rich GaSb layer is decreased by more than 30 °C. Furthermore, at 210 °C,more » the antimony excess from GaSb films crystallizes as a secondary phase. At higher annealing temperatures, the crystalline Sb phase increased on the expense of GaSb crystalline phase which was reduced. Extended X-ray absorption fine structure (EXAFS) measurements at the Ga and Ge K-edges revealed changes in their local atomic environments as a function of the annealing temperature. Simulations unveil a tetrahedral configuration in the amorphous state and octahedral configuration in the crystalline state for Ge atoms, while Ga is four-fold coordinated in both as-deposited and annealed samples.« less

Thermodynamic and kinetic characterization of polycyclic aromatic hydrocarbons in reversed-phase liquid chromatography.

PubMed

Howerton, Samuel B; McGuffin, Victoria L

2003-07-15

The retention of six polycyclic aromatic hydrocarbons (PAHs) was characterized by reversed-phase liquid chromatography. The PAHs were detected by laser-induced fluorescence at four points along an optically transparent capillary column. The profiles were characterized in space and time using an exponentially modified Gaussian equation. The resulting parameters were used to calculate the retention factors, as well as the concomitant changes in molar enthalpy and molar volume, for each PAH on monomeric (2.7 micromol/m2) and polymeric (5.4 micromol/m2) octadecylsilica. The changes in molar enthalpy become more exothermic as ring number increases and as annelation structure becomes less condensed. The changes in molar volume become more negative as ring number increases for the planar PAHs, but are positive for the nonplanar solutes. In addition, the rate constants, as well as the concomitant activation enthalpy and activation volume, are calculated for the first time. The kinetic data demonstrate that many of the PAHs exhibit very fast transitions between the mobile and stationary phases. The transition state is very high in energy, and the activation enthalpies and volumes become greater as ring number increases and as annelation structure becomes less condensed. The changes in thermodynamic and kinetic behavior are much more pronounced for the polymeric phase than for the monomeric phase.

Tunable broadband near-infrared absorber based on ultrathin phase-change material

NASA Astrophysics Data System (ADS)

Hu, Er-Tao; Gu, Tong; Guo, Shuai; Zang, Kai-Yan; Tu, Hua-Tian; Yu, Ke-Han; Wei, Wei; Zheng, Yu-Xiang; Wang, Song-You; Zhang, Rong-Jun; Lee, Young-Pak; Chen, Liang-Yao

2017-11-01

In this work, a tunable broadband near-infrared light absorber was designed and fabricated with a simple and lithography free approach by introducing an ultrathin phase-change material Ge2Sb2Te5 (GST) layer into the metal-dielectric multilayered film structure with the structure parameters as that: SiO2 (72.7 nm)/Ge2Sb2Te5 (6.0 nm)/SiO2 (70.2 nm)/Cu (>100.0 nm). The film structure exhibits a modulation depth of ∼72.6% and an extinction ratio of ∼8.8 dB at the wavelength of 1410 nm. The high light absorption (95%) of the proposed film structure at the wavelength of 450 nm in both of the amorphous and crystalline phase of GST, indicates that the intensity of the reflectance in the infrared region can be rapidly tuned by the blue laser pulses. The proposed planar layered film structure with layer thickness as the only controllable parameter and large reflectivity tuning range shows the potential for practical applications in near-infrared light modulation and absorption.

Examining the role of the tectorial membrane in otoacoustic emission generation

NASA Astrophysics Data System (ADS)

Cheatham, Marry Ann; Goodyear, Richard J.; Charaziak, Karolina K.; Conklin, Tess; Zheng, Jing; Dallos, Peter; Richardson, Guy P.; Siegel, Jonathan H.

2015-12-01

A mouse lacking CEACAM16, a member of the carcinoembryonic antigen-related cell adhesion molecule (CEACAM) family of proteins, shows changes in tectorial membrane (TM) structure including loss of a defined striated-sheet matrix, absence of Hensen's stripe and increased porosity. In spite of these changes, thresholds for distortion product emissions (DPOAEs) and auditory brainstem responses (ABR) are near normal for most frequencies in the mouse audiogram [11]. In contrast, stimulus frequency emissions (SFOAE) are larger in knockouts (KO) and the incidence of spontaneous emissions (SOAE) is ˜70% [5]. This latter statistic is remarkable considering that SOAEs are uncommon in normal wild-type (WT) mice. In order to understand how the TM might influence emissions, SFOAE magnitude and phase were examined and group delays computed. As in humans, an approximately one-cycle phase change is observed in association with SFOAE fine structure. In addition, CEACAM16 KO mice and their WT controls showed similar group delays/phase slopes indicating no obvious changes in the mechanisms associated with emission generation.

Initial Atomic Motion Immediately Following Femtosecond-Laser Excitation in Phase-Change Materials.

PubMed

Matsubara, E; Okada, S; Ichitsubo, T; Kawaguchi, T; Hirata, A; Guan, P F; Tokuda, K; Tanimura, K; Matsunaga, T; Chen, M W; Yamada, N

2016-09-23

Despite the fact that phase-change materials are widely used for data storage, no consensus exists on the unique mechanism of their ultrafast phase change and its accompanied large and rapid optical change. By using the pump-probe observation method combining a femtosecond optical laser and an x-ray free-electron laser, we substantiate experimentally that, in both GeTe and Ge_{2}Sb_{2}Te_{5} crystals, rattling motion of mainly Ge atoms takes place with keeping the off-center position just after femtosecond-optical-laser irradiation, which eventually leads to a higher symmetry or disordered state. This very initial rattling motion in the undistorted lattice can be related to instantaneous optical change due to the loss of resonant bonding that characterizes GeTe-based phase change materials. Based on the amorphous structure derived by first-principles molecular dynamics simulation, we infer a plausible ultrafast amorphization mechanism via nonmelting.

Intra- and intermolecular effects on the Compton profile of the ionic liquid 1,3-dimethylimidazolium chloride

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

Koskelo, J., E-mail: jaakko.koskelo@helsinki.fi; Juurinen, I.; Ruotsalainen, K. O.

2014-12-28

We present a comprehensive simulation study on the solid-liquid phase transition of the ionic liquid 1,3-dimethylimidazolium chloride in terms of the changes in the atomic structure and their effect on the Compton profile. The structures were obtained by using ab initio molecular dynamics simulations. Chosen radial distribution functions of the liquid structure are presented and found generally to be in good agreement with previous ab initio molecular dynamics and neutron scattering studies. The main contributions to the predicted difference Compton profile are found to arise from intermolecular changes in the phase transition. This prediction can be used for interpreting futuremore » experiments.« less

Synthesis of dynamic phase profile by the correlation technique for spatial control of optical beams in multiplexing and switching

NASA Astrophysics Data System (ADS)

Bugaychuk, Svitlana A.; Gnatovskyy, Vladimir O.; Sidorenko, Andrey V.; Pryadko, Igor I.; Negriyko, Anatoliy M.

2015-11-01

New approach for the correlation technique, which is based on multiple periodic structures to create a controllable angular spectrum, is proposed and investigated both theoretically and experimentally. The transformation of an initial laser beam occurs due to the actions of consecutive phase periodic structures, which may differ by their parameters. Then, after the Fourier transformation of a complex diffraction field, the output diffraction orders will be changed both by their intensities and by their spatial position. The controllable change of output angular spectrum is carried out by a simple control of the parameters of the periodic structures. We investigate several simple examples of such management.

Orientation of Vanadium Dioxide Grains on Various Substrates

NASA Astrophysics Data System (ADS)

Rivera, Felipe; Davis, Robert; Vanfleet, Richard

2010-10-01

Crystalline vanadium dioxide VO2 experiences a fast and reversible semiconductor-to-metal structural phase transition near 68^oC. The changes exhibited during this phase transition comprise a well known change in resistivity of several orders of magnitude, as well as a significant drop in optical transmittance in the infrared. Due to the changes in these optical and electronic properties, vanadium dioxide shows promise as a material to be used in many applications ranging from thermochromic window coatings to optoelectronic devices. However, since there is a structural component to the phase transition of VO2, it is of interest to study the orientation of the crystalline grains deposited. Substrates such as glass, SiO2, Sapphire, and TiO2 have been used for the deposition of this material. We used orientation imaging microscopy to study and characterize the orientation of the grains deposited on several of these substrates. Here we present results on this study.

New structure of high-pressure body-centered orthorhombic Fe 2 SiO 4

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

Yamanaka, Takamitsu; Kyono, Atsushi; Nakamoto, Yuki

2015-08-01

A structural change in Fe2SiO4 spinel (ringwoodite) has been found by synchrotron powder diffraction study and the structure of a new high-pressure phase was determined by Monte-Carlo simulation method and Rietveld profile fitting of X-ray diffraction data up to 64 GPa at ambient temperature. A transition from the cubic spinel structure to a body centered orthorhombic phase (I-Fe2SiO4) with space group Imma and Z = 4 was observed at approximately 34 GPa. The structure of I-Fe2SiO4 has two crystallographically independent FeO6 octahedra. Iron resides in two different sites of sixfold coordination: Fe1 and Fe2, which are arranged in layers parallelmore » to (101) and (011) and are very similar to the layers of FeO6 octahedra in the spinel structure. Silicon is located in the sixfold coordination in I-Fe2SiO4. The transformation to the new high-pressure phase is reversible under decompression at ambient temperature. A martensitic transformation of each slab of the spinel structure with translation vector Embedded Image generates the I-Fe2SiO4 structure. Laser heating of I-Fe2SiO4 at 1500 K results in a decomposition of the material to rhombohedral FeO and SiO2 stishovite. FeKβ X-ray emission measurements at high pressure up to 65 GPa show that the transition from a high spin (HS) to an intermediate spin (IS) state begins at 17 GPa in the spinel phase. The IS electron spin state is gradually enhanced with pressure. The Fe2+ ion at the octahedral site changes the ion radius under compression at the low spin, which results in the changes of the lattice parameter and the deformation of the octahedra of the spinel structure. The compression curve of the lattice parameter of the spinel is discontinuous at ~20 GPa. The spin transition induces an isostructural change.« less

Growth and properties of semi-metallic and semiconducting phases of MoTe2 monolayer by molecular-beam epitaxy

NASA Astrophysics Data System (ADS)

Chen, Jinglei; Wang, Guanyong; Tang, Yanan; Xu, Jinpeng; Dai, Xianqi; Jia, Jinfeng; Ho, Wingkin; Xie, Maohai

Hexagonal (2H) and distorted octahedral (1T') phases are the two common structures of monolayer MoTe2 showing, respectively, semiconducting and semi-metallic properties. The formation energies between the two structures of MoTe2 are almost equal, so there is a high chance to tune the structures of MoTe2 and to bring in new applications such as phase-change electronics. In this work, we report growth of both 2H and 1T' MoTe2 ML by molecular-beam epitaxy (MBE) and demonstrate the tunability of the structural phases by changing the growth conditions of MBE. We present experimental and theoretical evidences showing the important role of Te surface adsorption in promoting and stabilizing the otherwise metastable 1T'-MoTe2 during MBE. By scanning tunneling microscopy and spectroscopy, we also reveal quantum dot states and quantum inter-valley interference patterns in the 2H and 1T' domains, respectively. RGC(HKU9/CRF/13G), the Ministry of Science and Technology of China(2013CB921902), NSFC (11521404, 11227404), NSFC (11504334 and U1404109).

Precancerous esophageal epithelia are associated with significantly increased scattering coefficients

PubMed Central

Su, Jing-Wei; Lin, Yang-Hsien; Chiang, Chun-Ping; Lee, Jang-Ming; Hsieh, Chao-Mao; Hsieh, Min-Shu; Yang, Pei-Wen; Wang, Chen-Ping; Tseng, Ping-Huei; Lee, Yi-Chia; Sung, Kung-Bin

2015-01-01

The progression of epithelial precancers into cancer is accompanied by changes of tissue and cellular structures in the epithelium. Correlations between the structural changes and scattering coefficients of esophageal epithelia were investigated using quantitative phase images and the scattering-phase theorem. An ex vivo study of 14 patients demonstrated that the average scattering coefficient of precancerous epithelia was 37.8% higher than that of normal epithelia from the same patient. The scattering coefficients were highly correlated with morphological features including the cell density and the nuclear-to-cytoplasmic ratio. A high interpatient variability in scattering coefficients was observed and suggests identifying precancerous lesions based on the relative change in scattering coefficients. PMID:26504630

Role of electronic excitation in the amorphization of Ge-Sb-Te alloys.

PubMed

Li, Xian-Bin; Liu, X Q; Liu, Xin; Han, Dong; Zhang, Z; Han, X D; Sun, Hong-Bo; Zhang, S B

2011-07-01

First-principles molecular dynamics simulation reveals the effects of electronic excitation in the amorphization of Ge-Sb-Te. The excitation makes the phase change an element-selective process, lowers the critical amorphization temperature considerably, for example, to below 700 K at a 9% excitation, and reduces the atomic diffusion coefficient with respect to that of melt by at least 1 order of magnitude. Noticeably, the resulting structure has fewer wrong bonds and significantly increased phase-change reversibility. Our results point to a new direction in manipulating ultrafast phase-change processes with improved controllability.

Near-field phase-change recording using a GaN laser diode

NASA Astrophysics Data System (ADS)

Kishima, Koichiro; Ichimura, Isao; Yamamoto, Kenji; Osato, Kiyoshi; Kuroda, Yuji; Iida, Atsushi; Saito, Kimihiro

2000-09-01

We developed a 1.5-Numerical-Aperture optical setup using a GaN blue-violet laser diode. We used a 1.0 mm-diameter super-hemispherical solid immersion lens, and optimized a phase-change disk structure including the cover layer by the method of MTF simulation. The disk surface was polished by tape burnishing technique. An eye-pattern of (1-7)-coded data at the linear density of 80 nm/bit was demonstrated on the phase-change disk below a 50 nm gap height, which was realized through our air-gap servo mechanism.

Auto Correlation Analysis of Coda Waves from Local Earthquakes for Detecting Temporal Changes in Shallow Subsurface Structures: the 2011 Tohoku-Oki, Japan Earthquake

NASA Astrophysics Data System (ADS)

Nakahara, Hisashi

2015-02-01

For monitoring temporal changes in subsurface structures I propose to use auto correlation functions of coda waves from local earthquakes recorded at surface receivers, which probably contain more body waves than surface waves. Use of coda waves requires earthquakes resulting in decreased time resolution for monitoring. Nonetheless, it may be possible to monitor subsurface structures in sufficient time resolutions in regions with high seismicity. In studying the 2011 Tohoku-Oki, Japan earthquake (Mw 9.0), for which velocity changes have been previously reported, I try to validate the method. KiK-net stations in northern Honshu are used in this analysis. For each moderate earthquake normalized auto correlation functions of surface records are stacked with respect to time windows in the S-wave coda. Aligning the stacked, normalized auto correlation functions with time, I search for changes in phases arrival times. The phases at lag times of <1 s are studied because changes at shallow depths are focused. Temporal variations in the arrival times are measured at the stations based on the stretching method. Clear phase delays are found to be associated with the mainshock and to gradually recover with time. The amounts of the phase delays are 10 % on average with the maximum of about 50 % at some stations. The deconvolution analysis using surface and subsurface records at the same stations is conducted for validation. The results show the phase delays from the deconvolution analysis are slightly smaller than those from the auto correlation analysis, which implies that the phases on the auto correlations are caused by larger velocity changes at shallower depths. The auto correlation analysis seems to have an accuracy of about several percent, which is much larger than methods using earthquake doublets and borehole array data. So this analysis might be applicable in detecting larger changes. In spite of these disadvantages, this analysis is still attractive because it can be applied to many records on the surface in regions where no boreholes are available.

Structure and property of metal melt I: The number of residual bonds after solid-liquid phase changes

NASA Astrophysics Data System (ADS)

Mi, Guangbao; Li, Peijie; He, Liangju

2010-09-01

Based on the mechanism of metal solid-liquid phase change and the theory of liquid metal’s micro-inhomogeneity, a physical model is established between latent heats of fusion and vaporization and the numbers of residual bonds and short-range ordered atoms at the melting point inside a metal melt. Meanwhile, the mathematical derivation and proof are also offered. This model produces the numbers of residual bonds and short-range ordered atoms after the solid-liquid phase change only by using basic parameters and thermophysical properties of the crystal structure. Therefore, it presents a more effective way to analyze the melt’s structural information. By using this model, this study calculates the numbers of residual bonds and short-range ordered atoms in Al and Ni melts. The calculated results are consistent with the experimental results. Simultaneously, this study discusses the atomic number’s influence on the numbers of residual bonds and short-range ordered atoms in the melts within the first (IA) and second main group (IIA) elements.

Preparation of mesoporous nanofibers by vapor phase synthesis: control of mesopore structures with the aid of co-surfactants.

PubMed

Min, Sa Hoon; Bae, Joonwon; Jang, Jyongsik; Lee, Kyung Jin

2013-06-28

Mesoporous nanofibers (MSNFs) can be fabricated in the pores of anodic aluminum oxide (AAO) membrane using diverse methods. Among them vapor phase synthesis (VPS) provides several advantages over sol-gel or evaporation-induced self-assembly (EISA) based methods. One powerful advantage is that we can employ multiple surfactants as structural directing agents (SDAs) simultaneously. By adopting diverse pairs of SDAs, we can control the mesopore structures, i.e. pore size, surface area, and even the morphology of mesostructures. Here, we used F127 as a main SDA, which is relatively robust (thus, difficult to change the mesopore structures), and added a series of cationic co-surfactants to observe the systematical changes in their mesostructure with respect to the chain length of the co-surfactant.

Preparation of mesoporous nanofibers by vapor phase synthesis: control of mesopore structures with the aid of co-surfactants

NASA Astrophysics Data System (ADS)

Min, Sa Hoon; Bae, Joonwon; Jang, Jyongsik; Lee, Kyung Jin

2013-06-01

Mesoporous nanofibers (MSNFs) can be fabricated in the pores of anodic aluminum oxide (AAO) membrane using diverse methods. Among them vapor phase synthesis (VPS) provides several advantages over sol-gel or evaporation-induced self-assembly (EISA) based methods. One powerful advantage is that we can employ multiple surfactants as structural directing agents (SDAs) simultaneously. By adopting diverse pairs of SDAs, we can control the mesopore structures, i.e. pore size, surface area, and even the morphology of mesostructures. Here, we used F127 as a main SDA, which is relatively robust (thus, difficult to change the mesopore structures), and added a series of cationic co-surfactants to observe the systematical changes in their mesostructure with respect to the chain length of the co-surfactant.

Dramatic changes in the electronic structure upon transition to the collapsed tetragonal phase in CaFe 2As 2

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

Dhaka, R. S.; Jiang, Rui; Ran, S.

2014-01-31

We use angle-resolved photoemission spectroscopy and density functional theory calculations to study the electronic structure of CaFe 2As 2 in the collapsed tetragonal (CT) phase. This unusual phase of iron arsenic high-temperature superconductors was hard to measure as it exists only under pressure. By inducing internal strain, via the postgrowth thermal treatment of single crystals, we were able to stabilize the CT phase at ambient pressure. We find significant differences in the Fermi surface topology and band dispersion data from the more common orthorhombic-antiferromagnetic or tetragonal-paramagnetic phases, consistent with electronic structure calculations. The top of the hole bands sinks belowmore » the Fermi level, which destroys the nesting present in parent phases. The absence of nesting in this phase, along with an apparent loss of Fe magnetic moment, are now clearly experimentally correlated with the lack of superconductivity in this phase.« less

Level set immersed boundary method for gas-liquid-solid interactions with phase-change

NASA Astrophysics Data System (ADS)

Dhruv, Akash; Balaras, Elias; Riaz, Amir; Kim, Jungho

2017-11-01

We will discuss an approach to simulate the interaction between two-phase flows with phase changes and stationary/moving structures. In our formulation, the Navier-Stokes and heat advection-diffusion equations are solved on a block-structured grid using adaptive mesh refinement (AMR) along with sharp jump in pressure, velocity and temperature across the interface separating the different phases. The jumps are implemented using a modified Ghost Fluid Method (Lee et al., J. Comput. Physics, 344:381-418, 2017), and the interface is tracked with a level set approach. Phase transition is achieved by calculating mass flux near the interface and extrapolating it to the rest of the domain using a Hamilton-Jacobi equation. Stationary/moving structures are simulated with an immersed boundary formulation based on moving least squares (Vanella & Balaras, J. Comput. Physics, 228:6617-6628, 2009). A variety of canonical problems involving vaporization, film boiling and nucleate boiling is presented to validate the method and demonstrate the its formal accuracy. The robustness of the solver in complex problems, which are crucial in efficient design of heat transfer mechanisms for various applications, will also be demonstrated. Work supported by NASA, Grant NNX16AQ77G.

X-ray diffraction investigation of amorphous calcium phosphate and hydroxyapatite under ultra-high hydrostatic pressure

NASA Astrophysics Data System (ADS)

Lam, Elisa; Gu, Qinfen; Swedlund, Peter J.; Marchesseau, Sylvie; Hemar, Yacine

2015-11-01

The changes in the crystal structures of synthetically prepared amorphous calcium phosphate (ACP) and hydroxyapatite (HAP) in water (1:1 mass ratio) were studied by synchrotron X-ray diffraction (XRD) under ultra-high hydrostatic pressures as high as 2.34 GPa for ACP and 4 GPa for HAP. At ambient pressure, the XRD patterns of the ACP and HAP samples in capillary tubes and their environmental scanning electron micrographs indicated amorphous and crystalline characteristics for ACP and HAP, respectively. At pressures greater than 0.25 GPa, an additional broad peak was observed in the XRD pattern of the ACP phase, indicating a partial phase transition from an amorphous phase to a new high-pressure amorphous phase. The peak areas and positions of the ACP phase, as obtained through fitting of the experimental data, indicated that the ACP exhibited increased pseudo-crystalline behavior at pressures greater than 0.96 GPa. Conversely, no structural changes were observed for the HAP phase up to the highest applied pressure of 4 GPa. For HAP, a unit-cell reduction during compression was evidenced by a reduction in both refined lattice parameters a and c. Both ACP and HAP reverted to their original structures when the pressure was fully released to ambient pressure.

Changes of statistical structural fluctuations unveils an early compacted degraded stage of PNS myelin

NASA Astrophysics Data System (ADS)

Poccia, Nicola; Campi, Gaetano; Ricci, Alessandro; Caporale, Alessandra S.; di Cola, Emanuela; Hawkins, Thomas A.; Bianconi, Antonio

2014-06-01

Degradation of the myelin sheath is a common pathology underlying demyelinating neurological diseases from Multiple Sclerosis to Leukodistrophies. Although large malformations of myelin ultrastructure in the advanced stages of Wallerian degradation is known, its subtle structural variations at early stages of demyelination remains poorly characterized. This is partly due to the lack of suitable and non-invasive experimental probes possessing sufficient resolution to detect the degradation. Here we report the feasibility of the application of an innovative non-invasive local structure experimental approach for imaging the changes of statistical structural fluctuations in the first stage of myelin degeneration. Scanning micro X-ray diffraction, using advances in synchrotron x-ray beam focusing, fast data collection, paired with spatial statistical analysis, has been used to unveil temporal changes in the myelin structure of dissected nerves following extraction of the Xenopus laevis sciatic nerve. The early myelin degeneration is a specific ordered compacted phase preceding the swollen myelin phase of Wallerian degradation. Our demonstration of the feasibility of the statistical analysis of SµXRD measurements using biological tissue paves the way for further structural investigations of degradation and death of neurons and other cells and tissues in diverse pathological states where nanoscale structural changes may be uncovered.

First principles study of structural, electronic and optical properties of polymorphic forms of Rb 2Te

NASA Astrophysics Data System (ADS)

Alay-e-Abbas, S. M.; Shaukat, A.

2011-05-01

First-principles density functional theory calculations have been performed for structural, electronic and optical properties of three polymorphic forms of rubidium telluride. Our calculations show that the sequence of pressure induced phase transitions for Rb 2Te is Fm3¯m → Pnma → P6 3/mmc which is governed by the coordination numbers of the anions. From our calculated low transition pressure value for the Fm3¯m phase to the Pnma phase transition of Rb 2Te, the experimentally observed meta-stability of Fm3¯m phase at ambient conditions seems reasonable. The electronic band structure has been calculated for all the three phases and the change in the energy band gap is discussed for the transitioning phases. The energy band gaps obtained for the three phases of Rb 2Te decrease on going from the meta-stable phase to the high-pressure phases. Total and partial density of states for the polymorphs of Rb 2Te has been computed to elucidate the contribution of various atomic states on the electronic band structure. Furthermore, optical properties for all the polymorphic forms have been presented in form of the complex dielectric function.

Phase transitions in the (Ni,Zn)TiF 6 · 6H 2O system

NASA Astrophysics Data System (ADS)

Lichti, R. L.; Jan, I.-Yuan; Casey, K. G.

1989-02-01

Measurements of the transformation rates and the characteristic temperatures of the trigonal ≡ monoclinic structural change in (Ni 1- xZn x)TiF 6 · 6H 2O show a double transition up to x = 0.5. The relationships between the phase changes generally observed in the ABF 6 · 6H 2O system and the internal motions of the octahedral ionic complexes are discussed, and a phase diagram for the mixed nickel/zinc fluorotitanate is established.

Structural and phase transition changes of sodium dodecyl sulfate micellar solution in alcohols probed by small-angle neutron scattering (SANS)

NASA Astrophysics Data System (ADS)

Putra, Edy Giri Rachman; Patriati, Arum

2015-04-01

Small-angle neutron scattering (SANS) measurements on 0.3M sodium dodecyl sulfate (SDS) micellar solutions have been performed in the presence of n-alcohols, from ethanol to decanol at different alcohol concentrations, 2-10 wt%. The ellipsoid micellar structure which occurred in the 0.3M SDS in aqueous solution with the size range of 30-50 Å has different behavior at various hydrocarbon chain length and concentration of alcohols. At low concentration and short chain-length of alcohols, such as ethanol, propanol, and butanol, the size of micelles reduced and had a spherical-like structure. The opposite effect occurred as medium to long chain alcohols, such as hexanol, octanol and decanol was added into the 0.3M SDS micellar solutions. The micelles structure changed to be more elongated in major axis and then crossed the critical phase transition from micellar solution into liquid crystal phase as lamellar structure emerged by further addition of alcohols. The inter-lamellar distances were also depending on the hydrocarbon chain length and concentration of alcohols. In the meantime, the persistent micellar structures occurred in addition of medium chain of n-alcohol, pentanol at all concentrations.

SFG and SPR Study of Sodium Dodecyl Sulfate Film Assembly on Positively Charged Surfaces

NASA Astrophysics Data System (ADS)

Song, Sanghun; Weidner, Tobias; Wagner, Matthew; Castner, David

2012-02-01

This study uses sum frequency generation (SFG) vibrational spectroscopy and surface plasmon resonance (SPR) sensing to investigate the structure of sodium dodecyl sulfate (SDS) films formed on positively charged and hydrophilic surfaces. The SPR signals show a good surface coverage suggesting that full monolayer coverage is reached at 1 mM. SFG spectra of SDS adsorbed exhibits well resolved CH3 peaks and OH peaks. At both 0.2 mM and 1 mM SDS concentration the intensity of both the CH3 and OH peaks decreased close to background levels. We found that the loss of SFG signal at 0.2 mM occurs at this concentration independent of surface charge density. It is more likely that the loss of signal is related to structural inhomogeneity induced by a striped phase - stand-up phase transition. This is supported by a distinct change of the relative SFG phase between CH3/OH near 0.2 mM. The second intensity minimum might be related to charge compensation effects. We observed a substrate dependence for the high concentration transition. We also observed distinct SFG signal phase changes for water molecules associated with SDS layers at different SDS solution concentrations indicating that the orientation of bound water changed with SDS surface structure.

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

Magnetic phase diagram and electronic structure of UPt 2 Si 2 at high magnetic fields: A possible field-induced Lifshitz transition

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

Grachtrup, D. Schulze; Steinki, N.; Süllow, S.

2017-04-14

We have measured Hall effect, magnetotransport and magnetostriction on the field induced phases of single crystalline UPt2Si2 in magnetic fields up to 60T at temperatures down to 50mK, this way firmly establishing the phase diagram for magnetic fields Bka and c axes. Moreover, for Bkc axis we observe strong changes in the Hall effect at the phase boundaries. From a comparison to band structure calculations utilizing the concept of a dual nature of the uranium 5f electrons, we propose that these represent field induced topological changes of the Fermi surface due to at least one Lifshitz transition. Furthermore, we findmore » a unique history dependence of the magnetotransport and magnetostriction data, indicating that the proposed Lifshitz type transition is of a discontinuous nature, as predicted for interacting electron systems.« less

Evidence for the antiferromagnetic ground state of Zr2TiAl: a first-principles study

NASA Astrophysics Data System (ADS)

Sreenivasa Reddy, P. V.; Kanchana, V.; Vaitheeswaran, G.; Ruban, Andrei V.; Christensen, N. E.

2017-07-01

A detailed study on the ternary Zr-based intermetallic compound Zr2TiAl has been carried out using first-principles electronic structure calculations. From the total energy calculations, we find an antiferromagnetic L11-like (AFM) phase with alternating (1 1 1) spin-up and spin-down layers to be a stable phase among some others with magnetic moment on Ti being 1.22 {μ\\text{B}} . The calculated magnetic exchange interaction parameters of the Heisenberg Hamiltonian and subsequent Heisenberg Monte Carlo simulations confirm that this phase is the magnetic ground structure with Néel temperature between 30 and 100 K. The phonon dispersion relations further confirm the stability of the magnetic phase while the non-magnetic phase is found to have imaginary phonon modes and the same is also found from the calculated elastic constants. The magnetic moment of Ti is found to decrease under pressure eventually driving the system to the non-magnetic phase at around 46 GPa, where the phonon modes are found to be positive indicating stability of the non-magnetic phase. A continuous change in the band structure under compression leads to the corresponding change of the Fermi surface topology and electronic topological transitions (ETT) in both majority and minority spin cases, which are also evident from the calculated elastic constants and density of state calculations for the material under compression.

Structure and temperature-dependent phase transitions of lead-free Bi 1/2Na 1/2TiO 3-Bi 1/2K 1/2TiO 3-K 0.5Na 0.5NbO 3 piezoceramics

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

Anton, Eva-Maria; Schmitt, Ljubomira Ana; Hinterstein, Manuel

2014-05-28

Structure and phase transitions of (1-y)((1-x)Bi 1/2Na 1/2TiO 3-xBi 1/2K 1/2TiO 3)-yK 0.5Na 0.5NbO 3 (x; y) piezoceramics (0.1 ≤ x ≤ 0.4; 0 ≤ y ≤ 0.05) were investigated by transmission electron microscopy, neutron diffraction, temperature-dependent x-ray diffraction, and Raman spectroscopy. The local crystallographic structure at room temperature (RT) does not change by adding K 0.5Na 0.5NbO 3 to Bi 1/2Na 1/2TiO 3-xBi 1/2K 1/2TiO 3 for x = 0.2 and 0.4. The average crystal structure and microstructure on the other hand develop from mainly long-range polar order with ferroelectric domains to short-range order with polar nanoregions displaying amore » more pronounced relaxor character. The (0.1; 0) and (0.1; 0.02) compositions exhibit monoclinic Cc space group symmetry, which transform into Cc + P4bm at 185 and 130 °C, respectively. This high temperature phase is stable at RT for the morphotropic phase boundary compositions of (0.1; 0.05) and all compositions with x = 0.2. For the compositions of (0.1; 0) and (0.1; 0.02), local structural changes on heating are evidenced by Raman; for all other compositions, changes in the long-range average crystal structure were observed.« less

Enhanced two phase flow in heat transfer systems

DOEpatents

Tegrotenhuis, Ward E; Humble, Paul H; Lavender, Curt A; Caldwell, Dustin D

2013-12-03

A family of structures and designs for use in devices such as heat exchangers so as to allow for enhanced performance in heat exchangers smaller and lighter weight than other existing devices. These structures provide flow paths for liquid and vapor and are generally open. In some embodiments of the invention, these structures can also provide secondary heat transfer as well. In an evaporate heat exchanger, the inclusion of these structures and devices enhance the heat transfer coefficient of the evaporation phase change process with comparable or lower pressure drop.

Phase transformations in the reaction cell of TiNi-based sintered systems

NASA Astrophysics Data System (ADS)

Artyukhova, Nadezhda; Anikeev, Sergey; Yasenchuk, Yuriy; Chekalkin, Timofey; Gunther, Victor; Kaftaranova, Maria; Kang, Ji-Hoon; Kim, Ji-Soon

2018-05-01

The present work addresses the structural-phase state changes of porous TiNi-based compounds fabricated by reaction sintering (RS) of Ti and Ni powders with Co, Mo, and no additives introduced. The study also emphasizes the features of a reaction cell (RC) during the transition from the solid- to liquid-phase sintering. Mechanisms of phase transformations occurring in the solid phase, involving the low-melting Ti2Ni phase within the RC, have been highlighted. Also, the intermediate Ti2Ni phase had a crucial role to provide both the required RS behavior and modified phase composition of RS samples, and besides, it is found to be responsible for the near-equiatomic TiNi saturation of the melt. Both cobalt and molybdenum additives are shown to cause additional structuring of the transition zone (TZ) at the Ti2Ni‑TiNi interface and broadening of this zone. The impact of Co and Mo on the Ti2Ni phase is evident through fissuring of this phase layer, which is referred to solidified stresses increased in the layer due to post-alloying defects in the structure.

Graph-theoretic analysis of discrete-phase-space states for condition change detection and quantification of information

DOEpatents

Hively, Lee M.

2014-09-16

Data collected from devices and human condition may be used to forewarn of critical events such as machine/structural failure or events from brain/heart wave data stroke. By monitoring the data, and determining what values are indicative of a failure forewarning, one can provide adequate notice of the impending failure in order to take preventive measures. This disclosure teaches a computer-based method to convert dynamical numeric data representing physical objects (unstructured data) into discrete-phase-space states, and hence into a graph (structured data) for extraction of condition change.

Pitch-based carbon foam heat sink with phase change material

DOEpatents

Klett, James W.; Burchell, Timothy D.

2004-08-24

A process for producing a carbon foam heat sink is disclosed which obviates the need for conventional oxidative stabilization. The process employs mesophase or isotropic pitch and a simplified process using a single mold. The foam has a relatively uniform distribution of pore sizes and a highly aligned graphic structure in the struts. The foam material can be made into a composite which is useful in high temperature sandwich panels for both thermal and structural applications. The foam is encased and filled with a phase change material to provide a very efficient heat sink device.

Pitch-based carbon foam heat sink with phase change material

DOEpatents

Klett, James W.; Burchell, Timothy D.

2007-01-02

A process for producing a carbon foam heat sink is disclosed which obviates the need for conventional oxidative stabilization. The process employs mesophase or isotropic pitch and a simplified process using a single mold. The foam has a relatively uniform distribution of pore sizes and a highly aligned graphic structure in the struts. The foam material can be made into a composite which is useful in high temperature sandwich panels for both thermal and structural applications. The foam is encased and filled with a phase change material to provide a very efficient heat sink device.

Pitch-based carbon foam heat sink with phase change material

DOEpatents

Klett, James W.; Burchell, Timothy D.

2006-03-21

A process for producing a carbon foam heat sink is disclosed which obviates the need for conventional oxidative stabilization. The process employs mesophase or isotropic pitch and a simplified process using a single mold. The foam has a relatively uniform distribution of pore sizes and a highly aligned graphic structure in the struts. The foam material can be made into a composite which is useful in high temperature sandwich panels for both thermal and structural applications. The foam is encased and filled with a phase change material to provide a very efficient heat sink device.

Pitch-based carbon foam heat sink with phase change material

DOEpatents

Klett, James W.; Burchell, Timothy D.

2002-01-01

A process for producing a carbon foam heat sink is disclosed which obviates the need for conventional oxidative stabilization. The process employs mesophase or isotropic pitch and a simplified process using a single mold. The foam has a relatively uniform distribution of pore sizes and a highly aligned graphic structure in the struts. The foam material can be made into a composite which is useful in high temperature sandwich panels for both thermal and structural applications. The foam is encased and filled with a phase change material to provide a very efficient heat sink device.

Pitch-based carbon foam heat sink with phase change material

DOEpatents

Klett, James W.; Burchell, Timothy D.

2000-01-01

A process for producing a carbon foam heat sink is disclosed which obviates the need for conventional oxidative stabilization. The process employs mesophase or isotropic pitch and a simplified process using a single mold. The foam has a relatively uniform distribution of pore sizes and a highly aligned graphic structure in the struts. The foam material can be made into a composite which is useful in high temperature sandwich panels for both thermal and structural applications. The foam is encased and filled with a phase change material to provide a very efficient heat sink device.

Pitch-based carbon foam heat sink with phase change material

DOEpatents

Klett, James W.; Burchell, Timothy D.

2007-01-23

A process for producing a carbon foam heat sink is disclosed which obviates the need for conventional oxidative stabilization. The process employs mesophase or isotropic pitch and a simplified process using a single mold. The foam has a relatively uniform distribution of pore sizes and a highly aligned graphic structure in the struts. The foam material can be made into a composite which is useful in high temperature sandwich panels for both thermal and structural applications. The foam is encased and filled with a phase change material to provide a very efficient heat sink device.

Structure and Chemistry in Halide Lead-Tellurite Glasses

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

McCloy, John S.; Riley, Brian J.; Lipton, Andrew S.

2013-02-11

A series of TeO2-PbO glasses were fabricated with increasing fractions of mixed alkali, alkaline earth, and lanthanide chlorides. The glass and crystal structure was studied with Raman spectroscopy, nuclear magnetic resonance (NMR), X-ray diffraction, and electron microscopy. As the chloride fraction increased, the medium-range order in the glass decreased up to a critical point (~14 mass% of mixed chlorides), above which the glasses became phase-separated. Resulting phases are a TeO2/PbO-rich phase and a crystalline phase rich in alkali chlorides. The 125Te NMR indicates, contrary to previous studies, that Te site distribution did not change with increased concentrations of M+, M2+,more » and M3+ cations, but rather is controlled by the Te/Pb molar ratio. The 207Pb NMR shows that two Pb species exist and their relative concentration changes nearly linearly with addition of the mixed chlorides, indicating that the additives to the TeO2-PbO glass are accommodated by changing the Pb species. The 23Na and 35Cl NMR indicate that Na and Cl are distributed in the single-phase glass phase up to the critical point, and at higher concentrations partition to crystalline phases. Transmission electron microscopy shows that the sample at the critical point contains ~10 nm seed nuclei that increase in size and concentration with exposure to the electron beam.« less

Unoccupied electronic structure of Ni 2MnGa ferromagnetic shape memory alloy

DOE PAGES

Maniraj, M.; D׳Souza, S. W.; Rai, Abhishek; ...

2015-08-20

Momentum resolved inverse photoemission spectroscopy measurements show that the dispersion of the unoccupied bands of Ni 2MnGa is significant in the austenite phase. Furthermore, in the martensite phase, it is markedly reduced, which is possibly related to the structural transition to an incommensurate modulated state in the martensite phase. Finally, based on the first principle calculations of the electronic structure of Ni–Mn–Ga, we show that the modification of the spectral shape with surface composition is related to change in the hybridization between the Mn 3d and Ni 3d-like states that dominate the unoccupied conduction band.

Unoccupied electronic structure of Ni2MnGa ferromagnetic shape memory alloy

NASA Astrophysics Data System (ADS)

Maniraj, M.; D`Souza, S. W.; Rai, Abhishek; Schlagel, D. L.; Lograsso, T. A.; Chakrabarti, Aparna; Barman, S. R.

2015-11-01

Momentum resolved inverse photoemission spectroscopy measurements show that the dispersion of the unoccupied bands of Ni2MnGa is significant in the austenite phase. In the martensite phase, it is markedly reduced, which is possibly related to the structural transition to an incommensurate modulated state in the martensite phase. Based on the first principle calculations of the electronic structure of Ni-Mn-Ga, we show that the modification of the spectral shape with surface composition is related to change in the hybridization between the Mn 3d and Ni 3d-like states that dominate the unoccupied conduction band.

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

Kim, Jeongho; Kim, Kyung Hwan; Oang, Key Young

Characterization of transient molecular structures formed during chemical and biological processes is essential for understanding their mechanisms and functions. Over the last decade, time-resolved X-ray liquidography (TRXL) and time-resolved X-ray absorption spectroscopy (TRXAS) have emerged as powerful techniques for molecular and electronic structural analysis of photoinduced reactions in the solution phase. Both techniques make use of a pump–probe scheme that consists of (1) an optical pump pulse to initiate a photoinduced process and (2) an X-ray probe pulse to monitor changes in the molecular structure as a function of time delay between pump and probe pulses. TRXL is sensitive tomore » changes in the global molecular structure and therefore can be used to elucidate structural changes of reacting solute molecules as well as the collective response of solvent molecules. On the other hand, TRXAS can be used to probe changes in both local geometrical and electronic structures of specific X-ray-absorbing atoms due to the element-specific nature of core-level transitions. These techniques are complementary to each other and a combination of the two methods will enhance the capability of accurately obtaining structural changes induced by photoexcitation. Here we review the principles of TRXL and TRXAS and present recent application examples of the two methods for studying chemical and biological processes in solution. Furthermore, we briefly discuss the prospect of using X-ray free electron lasers for the two techniques, which will allow us to keep track of structural dynamics on femtosecond time scales in various solution-phase molecular reactions.« less

Active Knits for Radical Change Air Force Structures

DTIC Science & Technology

2012-10-01

for self - healing structures, but the material distribution could be optimized to achieve desired mechanical properties or obtain a predetermined...causes the material to transition from the soft martensite phase to the stiff austenite phase. When heated the loops attempt to return to their...nominally straight, is bent into the loop shape when in the cold, relatively soft martensite state. When heated to the relatively stiff austenite

Interaction of pulsed laser radiation with a powder complex based on the Al-Mg-C matrix

NASA Astrophysics Data System (ADS)

Voznesenskaya, A.; Khorkov, K.; Kochuev, D.; Zhdanov, A.; Morozov, V.

2018-01-01

Experimental work on laser melting of the Al powder composition has been carried out. The influence of the duration of the laser pulse on the result of processing the powder composition has been studied. In this work, the powder material was obtained by the joint mechanical activation of matrix material and filler particles in high-energy ball mills. The research work consisted of analyzing the starting material, the phase composition, the particle size distribution, and the morphology of the powder particles. The obtained samples also studied the phase composition, the presence of pores, cracks, the surface of the formed coating, the average height of the roller. The obtained samples were studied by X-ray diffractometry, Raman spectroscopy, and microsections of the structures obtained by optical microscopy. On the basis of the data obtained, conclusions were drawn about changes in the structural-phase composition, the nature of the distribution, the localization of alloying additives in the course of phase-to-phase transitions, and the change in the phase states of alloying additives.

Highly responsive ground state of PbTaSe 2 : Structural phase transition and evolution of superconductivity under pressure

DOE PAGES

Kaluarachchi, Udhara S.; Deng, Yuhang; Besser, Matthew F.; ...

2017-06-09

Transport and magnetic studies of PbTaSe 2 under pressure suggest the existence of two superconducting phases with the low temperature phase boundary at ~ 0.25 GPa that is defined by a very sharp, first order, phase transition. The first order phase transition line can be followed via pressure dependent resistivity measurements, and is found to be near 0.12 GPa near room temperature. Transmission electron microscopy and x-ray diffraction at elevated temperatures confirm that this first order phase transition is structural and occurs at ambient pressure near ~ 425 K. The new, high temperature/high pressure phase has a similar crystal structuremore » and slightly lower unit cell volume relative to the ambient pressure, room temperature structure. Based on first-principles calculations this structure is suggested to be obtained by shifting the Pb atoms from the 1 a to 1 e Wyckoff position without changing the positions of Ta and Se atoms. PbTaSe 2 has an exceptionally pressure sensitive, structural phase transition with Δ T s / Δ P ≈ -1400 K/GPa near room temperature, and ≈ -1700 K/GPa near 4 K. This first order transition causes a ~ 1 K (~ 25 % ) steplike decrease in T c as pressure is increased through 0.25 GPa.« less

Disorder-induced localization in crystalline phase-change materials.

PubMed

Siegrist, T; Jost, P; Volker, H; Woda, M; Merkelbach, P; Schlockermann, C; Wuttig, M

2011-03-01

Localization of charge carriers in crystalline solids has been the subject of numerous investigations over more than half a century. Materials that show a metal-insulator transition without a structural change are therefore of interest. Mechanisms leading to metal-insulator transition include electron correlation (Mott transition) or disorder (Anderson localization), but a clear distinction is difficult. Here we report on a metal-insulator transition on increasing annealing temperature for a group of crystalline phase-change materials, where the metal-insulator transition is due to strong disorder usually associated only with amorphous solids. With pronounced disorder but weak electron correlation, these phase-change materials form an unparalleled quantum state of matter. Their universal electronic behaviour seems to be at the origin of the remarkable reproducibility of the resistance switching that is crucial to their applications in non-volatile-memory devices. Controlling the degree of disorder in crystalline phase-change materials might enable multilevel resistance states in upcoming storage devices.

Structural phase transition, narrow band gap, and room-temperature ferromagnetism in [KNbO{sub 3}]{sub 1−x}[BaNi{sub 1/2}Nb{sub 1/2}O{sub 3−δ}]{sub x} ferroelectrics

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

Zhou, Wenliang; Yang, Pingxiong, E-mail: pxyang@ee.ecnu.edu.cn; Chu, Junhao

2014-09-15

Structural phase transition, narrow band gap (E{sub g}), and room-temperature ferromagnetism (RTFM) have been observed in the [KNbO{sub 3}]{sub 1−x}[BaNi{sub 1/2}Nb{sub 1/2}O{sub 3−δ}]{sub x} (KBNNO) ceramics. All the samples have single phase perovskite structure, but exhibit a gradual transition behaviour from the orthorhombic to a cubic structure with the increase of x. Raman spectroscopy analysis not only corroborates this doping-induced change in normal structure but also shows the local crystal symmetry for x ≥ 0.1 compositions to deviate from the idealized cubic perovskite structure. A possible mechanism for the observed specific changes in lattice structure is discussed. Moreover, it ismore » noted that KBNNO with compositions x = 0.1–0.3 have quite narrow E{sub g} of below 1.5 eV, much smaller than the 3.2 eV band gap of parent KNbO{sub 3} (KNO), which is due to the increasing Ni 3d electronic states within the gap of KNO. Furthermore, the KBNNO materials present RTFM near a tetragonal to cubic phase boundary. With increasing x from 0 to 0.3, the magnetism of the samples develops from diamagnetism to ferromagnetism and paramagnetism, originating from the ferromagnetic–antiferromagnetic competition. These results are helpful in the deeper understanding of phase transitions, band gap tunability, and magnetism variations in perovskite oxides and show the potential role, such materials can play, in perovskite solar cells and multiferroic applications.« less

Electron correlations and magnetism in iron-based superconductors

NASA Astrophysics Data System (ADS)

Birgeneau, Robert

We have carried out a comprehensive study of the phase diagram, structures and phase transitions in the system RbxFeySe2-zSz. We find that the iron content is crucial in stabilizing the stripe antiferromagnetic (AF) phase (y 1.5), the block AF phase (y 1,6) and the iron vacancy-free metallic phase (y 2). These phases are separated by first order transitions. In going from superconducting Rb0.8Fe2Se2 to non-superconducting Rb0.8Fe2S2 we observe in our ARPES experiments little change in the Fermi surface topology but an increase in the overall bandwidth by a factor of 2, hence demonstrating that moderate correlation is essential in achieving high Tc. We show also using neutron scattering that for z =0 there is a sharp magnetic resonance mode well below the superconducting gap which is replaced by a broad hump structure above the gap for z 1. This is accompanied by an insignificant change in Tc. This implies a concomitant change from sign-reversed to sign preserved Cooper-Pairing symmetry driven by the change in electron band width. In this talk we will discuss the overall significance of this rich behavior observed in this alkali Fe-chalcogenide system. This work was supported by the Director, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division of the U.S. Department of Energy under Contract No. DE-AC02-05-CH11231 within the Quantum Materials Program (KC2202).

S-phase-specific activation of Cds1 kinase defines a subpathway of the checkpoint response in Schizosaccharomyces pombe

PubMed Central

Lindsay, Howard D.; Griffiths, Dominic J.F.; Edwards, Rhian J.; Christensen, Per U.; Murray, Johanne M.; Osman, Fekret; Walworth, Nancy; Carr, Antony M.

1998-01-01

Checkpoints that respond to DNA structure changes were originally defined by the inability of yeast mutants to prevent mitosis following DNA damage or S-phase arrest. Genetic analysis has subsequently identified subpathways of the DNA structure checkpoints, including the reversible arrest of DNA synthesis. Here, we show that the Cds1 kinase is required to slow S phase in the presence of DNA-damaging agents. Cds1 is phosphorylated and activated by S-phase arrest and activated by DNA damage during S phase, but not during G1 or G2. Activation of Cds1 during S phase is dependent on all six checkpoint Rad proteins, and Cds1 interacts both genetically and physically with Rad26. Unlike its Saccharomyces cerevisiae counterpart Rad53, Cds1 is not required for the mitotic arrest checkpoints and, thus, defines an S-phase specific subpathway of the checkpoint response. We propose a model for the DNA structure checkpoints that offers a new perspective on the function of the DNA structure checkpoint proteins. This model suggests that an intrinsic mechanism linking S phase and mitosis may function independently of the known checkpoint proteins. PMID:9450932

Influence of deformation on structural-phase state of weld material in St3 steel

NASA Astrophysics Data System (ADS)

Smirnov, Alexander; Kozlov, Eduard; Ababkov, Nicolay; Popova, Natalya; Nikonenko, Elena; Ozhiganov, Yevgeniy; Zboykova, Nadezhda; Koneva, Nina

2016-01-01

The structural-phase condition of the weld material subjected to the plastic deformation was investigated using the translucent diffraction electron microscopy method. The investigations were carried out near the joint of the weld and the base metal. The seam was done by the method of manual arc welding without artificial defects. The St3 steel was taken as the welded material. Influence of the plastic deformation on morphology, phase composition, defect structure and its parameters of weld metal was revealed. All investigations were done at the distance of 0.5 mm from the joint of the weld and the base metal at the deformation degrees from 0 to 5% and after destruction of a sample. It was established that deformation of the sample did not lead to qualitative changes in the structure (the structure is still presented by ferrite-pearlite mixture) but changed the quantitative parameters of the structure, namely, with the increase of plastic deformation a part of the pearlite component becomes more and more imperfect. In the beginning it turns into the destroyed pearlite then into ferrite, the volume fraction of pearlite is decreased. The polarization of dislocation structure takes place but it doesn't lead to the internal stresses that can destroy the sample.

Simulation of Voltage SET Operation in Phase-Change Random Access Memories with Heater Addition and Ring-Type Contactor for Low-Power Consumption by Finite Element Modeling

NASA Astrophysics Data System (ADS)

Gong, Yue-Feng; Song, Zhi-Tang; Ling, Yun; Liu, Yan; Li, Yi-Jin

2010-06-01

A three-dimensional finite element model for phase change random access memory is established to simulate electric, thermal and phase state distribution during (SET) operation. The model is applied to simulate the SET behaviors of the heater addition structure (HS) and the ring-type contact in the bottom electrode (RIB) structure. The simulation results indicate that the small bottom electrode contactor (BEC) is beneficial for heat efficiency and reliability in the HS cell, and the bottom electrode contactor with size Fx = 80 nm is a good choice for the RIB cell. Also shown is that the appropriate SET pulse time is 100 ns for the low power consumption and fast operation.

About structural phase state of coating based on zirconium oxide formed by microplasma oxidation method

NASA Astrophysics Data System (ADS)

Gubaidulina, Tatiana A.; Sergeev, Viktor P.; Kuzmin, Oleg S.; Fedorischeva, Marina V.; Kalashnikov, Mark P.

2017-12-01

The oxide-ceramic coating based of zirconium oxide is formed by the method of microplasma oxidation. The producing modes of the oxide layers on E110 zirconium alloy are under testing. It was found that using microplasma treatment of E110 zirconium in aluminosilicate electrolyte makes possible the formation of porous oxide-ceramic coatings based on zirconium alloyed by aluminum and niobium. The study is focused on the modes how to form heat-shielding coatings with controlled porosity and minimal amount of microcracks. The structural-phase state of the coating is studied by X-ray diffraction analysis and scanning electron microscopy (SEM). It was found that the ratio of the monoclinic and tetragonal phases changes with the change occurring in the coating formation modes.

An Analysis of the System Installation Costs of Diurnal Ice Storage Cooling Systems for Army Facilities

DTIC Science & Technology

1991-07-01

integrate -into the existing -structure and HVAC system. Costs-for a eutectic salt system are shown in Table 5 to compare with the DIS cooling systems. The... eutectic salt system is not an ice storage system, but is a phase change system that stores energy iniits heat of fusion and changes phase at 47 ’F

Morphological analysis of GeTe in inline phase change switches

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

King, Matthew R., E-mail: matthew.king2@ngc.com; Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695; El-Hinnawy, Nabil

2015-09-07

Crystallization and amorphization phenomena in indirectly heated phase change material-based devices were investigated. Scanning transmission electron microscopy was utilized to explore GeTe phase transition processes in the context of the unique inline phase change switch (IPCS) architecture. A monolithically integrated thin film heating element successfully converted GeTe to ON and OFF states. Device cycling prompted the formation of an active area which sustains the majority of structural changes during pulsing. A transition region on both sides of the active area consisting of polycrystalline GeTe and small nuclei (<15 nm) in an amorphous matrix was also observed. The switching mechanism, determined bymore » variations in pulsing parameters, was shown to be predominantly growth-driven. A preliminary model for crystallization and amorphization in IPCS devices is presented.« less

Low-Frequency Raman Modes of 2H-TaSe2 in the Charge Density Wave Phase

NASA Astrophysics Data System (ADS)

Chowdhury, Sugata; Simpson, J.; Einstein, T. L.; Hight Walker, A. R.; Theoretical Collaboration

With changes in temperatures, tantalum diselenide (2H-TaSe2) , a layered, transition metal chalcogenides (TMD) exhibits unique super-lattice structures. The metallic ground state changes to an incommensurate charge density wave (CDW) state at 122?K followed by a commensurate CDW state at 90?K, and eventually a superconducting state 0.14 K. These phase transitions are driven by strong electron-phonon coupling and favored by the particular form of the Fermi surface of these systems. Here we theoretically studied the structural origin of low-frequency Raman modes of bulk 2H-TaSe2\\ in the CDW phases. Our calculations reveal that changes observed in the Raman modes are associated with the thermal expansion in the basal plane of 2H-TaSe2. The Grüneisen parameters of these two Raman modes increase in the CDW phases. Changes in the lattice parameter ``a'' are large compared to ``c'' which induces strain along the a-axis. We compared our results with experimental data which show low-frequency Raman phonon modes are very sensitive to temperature and are not observed in the metallic room-temperature state. In addition, we found that cation displacement is more than anion in CDW phase. Our results may shed more light on exact nature of the CDW instability and optical properties in this system.

Development of diapiric structures in the upper mantle due to phase transitions

NASA Technical Reports Server (NTRS)

Liu, M.; Yuen, D. A.; Zhao, W.; Honda, S.

1991-01-01

Solid-state phase transition in time-dependent mantle convection can induce diapiric flows in the upper mantle. When a deep mantle plume rises toward phase boundaries in the upper mantle, the changes in the local thermal buoyancy, local heat capacity, and latent heat associated with the phase change at a depth of 670 kilometers tend to pinch off the plume head from the feeding stem and form a diapir. This mechanism may explain episodic hot spot volcanism. The nature of the multiple phase boundaries at the boundary between the upper and lower mantle may control the fate of deep mantle plumes, allowing hot plumes to go through and retarding the tepid ones.

Optimized Structures for Low-Profile Phase Change Thermal Spreaders

NASA Astrophysics Data System (ADS)

Sharratt, Stephen Andrew

Thin, low-profile phase change thermal spreaders can provide cooling solutions for some of today's most pressing heat flux dissipation issues. These thermal issues are only expected to increase as future electronic circuitry requirements lead to denser and potentially 3D chip packaging. Phase change based heat spreaders, such as heat pipes or vapor chambers, can provide a practical solution for effectively dissipating large heat fluxes. This thesis reports a comprehensive study of state-of-the-art capillary pumped wick structures using computational modeling, micro wick fabrication, and experimental analysis. Modeling efforts focus on predicting the shape of the liquid meniscus inside a complicated 3D wick structure. It is shown that this liquid shape can drastically affect the wick's thermal resistance. In addition, knowledge of the liquid meniscus shape allows for the computation of key parameters such as permeability and capillary pressure which are necessary for predicting the maximum heat flux. After the model is validated by comparison to experimental results, the wick structure is optimized so as to decrease overall wick thermal resistance and increase the maximum capillary limited heat flux before dryout. The optimized structures are then fabricated out of both silicon and copper using both traditional and novel micro-fabrication techniques. The wicks are made super-hydrophilic using chemical and thermal oxidation schemes. A sintered monolayer of Cu particles is fabricated and analyzed as well. The fabricated wick structures are experimentally tested for their heat transfer performance inside a well controlled copper vacuum chamber. Heat fluxes as high as 170 W/cm2 are realized for Cu wicks with structure heights of 100 μm. The structures optimized for both minimized thermal resistance and high liquid supply ability perform much better than their non-optimized counterparts. The super-hydrophilic oxidation scheme is found to drastically increase the maximum heat flux and decrease thermal resistance. This research provides key insights as to how to optimize heat pipe structures to minimize thermal resistance and increase maximum heat flux. These thin wick structures can also be combined with a thicker liquid supply layer so that thin, low-resistance evaporator layers can be constructed and higher heat fluxes realized. The work presented in this thesis can be used to aid in the development of high-performance phase change thermal spreaders, allowing for temperature control of a variety of powerful electronic components.

Annealing effects on the structural and magnetic properties of off-stoichiometric Fe-Mn-Ga ferromagnetic shape memory alloys

DOE PAGES

Chen, Yan; Bei, Hongbin; Dela Cruz, Clarina R; ...

2016-05-07

Annealing plays an important role in modifying structures and properties of ferromagnetic shape memory alloys (FSMAs). The annealing effect on the structures and magnetic properties of off-stoichiometric Fe 45Mn 26Ga 29 FSMA has been investigated at different elevated temperatures. Rietveld refinements of neutron diffraction patterns display that the formation of the γ phase in Fe 45Mn 26Ga 29 annealed at 1073 K increases the martensitic transformation temperature and reduces the thermal hysteresis in comparison to the homogenized sample. The phase segregation of a Fe-rich cubic phase and a Ga-rich cubic phase occurs at the annealing temperature of 773 K. Themore » atomic occupancies of the alloys are determined thanks to the neutron's capability of differentiating transition metals. The annealing effects at different temperatures introduce a different magnetic characteristic that is associated with distinctive structural changes in the crystal.« less

Phase transitions in heated Sr{sub 2}MgTeO{sub 6} double perovskite oxide probed by X-ray diffraction and Raman spectroscopy

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

Manoun, Bouchaib, E-mail: manounb@gmail.com; Tamraoui, Y.; Lazor, P.

2013-12-23

Double-perovskite oxide Sr{sub 2}MgTeO{sub 6} has been synthetized, and its crystal structure was probed by the technique of X-ray diffraction at room temperature. The structure is monoclinic, space group I2/m. Temperature-induced phase transitions in this compound were investigated by Raman spectroscopy up to 550 °C. Two low-wavenumber modes corresponding to external lattice vibrations merge at temperature of around 100 °C, indicating a phase transition from the monoclinic (I2/m) to the tetragonal (I4/m) structure. At 300 °C, changes in the slopes of temperature dependencies of external and O–Te–O bending modes are detected and interpreted as a second phase transition from the tetragonal (I4/m) tomore » the cubic (Fm-3m) structure.« less

Probing the electronic and local structural changes across the pressure-induced insulator-to-metal transition in VO2

NASA Astrophysics Data System (ADS)

Marini, C.; Bendele, M.; Joseph, B.; Kantor, I.; Mitrano, M.; Mathon, O.; Baldini, M.; Malavasi, L.; Pascarelli, S.; Postorino, P.

2014-11-01

Local and electronic structures of vanadium in \\text{VO}2 are studied across the high-pressure insulator-to-metal (IMT) transition using V K-edge x-ray absorption spectroscopy. Unlike the temperature-induced IMT, pressure-induced metallization leads to only subtle changes in the V K-edge prepeak structure, indicating a different mechanism involving smaller electronic spectral weight transfer close to the chemical potential. Intriguingly, upon application of the hydrostatic pressure, the electronic structure begins to show substantial changes well before the occurrence of the IMT and the associated structural transition to an anisotropic compression of the monoclinic metallic phase.

Effect of different annealing condition on the structural and magnetic properties of Mn2NiGa Heusler alloys

NASA Astrophysics Data System (ADS)

Vagadia, Megha; Hester, James; Nigam, A. K.

2018-04-01

We studied the effect of different annealing conditions on structural and magnetic properties of Mn2NiGa Heusler alloys. Reitveld refinement of neutron diffraction pattern at RT confirms the tetragonal structure with cubic phase for I-W quenched alloy whereas Le Bail fitting trials performed on neutron diffraction pattern collected for other three alloys confirm 7M monoclinic structure with cubic phase. It is found that starting and finish temperatures associated with martensite and austenite phase transformation depends strongly on the cooling rate corresponding to different cooling techniques. Slow furnace cooled sample possesses the highest martensite start temperature above room temperature ˜ 326K which decreases to ˜ 198K for ice -water quenched sample. Variation in the drop in the magnetization around MS obtained upon warming from martensite to austenite phase under ZFC cycle suggests that change in the cooling condition strongly affects the magnetization in the low temperature martensite phase. Present results suggest that by varying the cooling rate, martensite transformation as well as the martensite structure can be tuned.

Phase transitions, optical and electronic properties of the layered perovskite hybrid [NH3(CH2)2COOH ]2CdCl4 of Y-aminobutyric acid (GABA)

NASA Astrophysics Data System (ADS)

AlShammari, Mohammed B.; Kaiba, A.; Guionneau, P.; Geesi, Mohammed H.; Aljohani, Talal; Riadi, Yassine

2018-06-01

A new organic-inorganic hybrid with the formula (NH3C3H6CO2H)2CdCl4 has been crystallized and investigated by X-ray diffraction. Structural investigations highlight a first-order reversible structural phase transition occurring within the range (290-370 K) between a chiral (phase II) and non-centrosymmetric (Phase I) crystal packing. This strong structural reorganization is the result of conformational changes in the organic chains accompanied by a decrease in octahedral distortion. The accurate crystallographic analysis illustrates the crucial role of organic moieties. The experimental energy gap value (3.65 eV) is in good agreement with the theoretical value obtained by density functional theory.

Phase transformation of molecular beam epitaxy-grown nanometer-thick Gd₂O₃ and Y₂O₃ on GaN.

PubMed

Chang, Wen-Hsin; Wu, Shao-Yun; Lee, Chih-Hsun; Lai, Te-Yang; Lee, Yi-Jun; Chang, Pen; Hsu, Chia-Hung; Huang, Tsung-Shiew; Kwo, J Raynien; Hong, Minghwei

2013-02-01

High quality nanometer-thick Gd₂O₃ and Y₂O₃ (rare-earth oxide, R₂O₃) films have been epitaxially grown on GaN (0001) substrate by molecular beam epitaxy (MBE). The R₂O₃ epi-layers exhibit remarkable thermal stability at 1100 °C, uniformity, and highly structural perfection. Structural investigation was carried out by in situ reflection high energy electron diffraction (RHEED) and ex-situ X-ray diffraction (XRD) with synchrotron radiation. In the initial stage of epitaxial growth, the R₂O₃ layers have a hexagonal phase with the epitaxial relationship of R₂O₃ (0001)(H)<1120>(H)//GaN(0001)(H)<1120>(H). With the increase in R₂O₃ film thickness, the structure of the R₂O₃ films changes from single domain hexagonal phase to monoclinic phase with six different rotational domains, following the R₂O₃ (201)(M)[020](M)//GaN(0001)(H)<1120>(H) orientational relationship. The structural details and fingerprints of hexagonal and monoclinic phase Gd₂O₃ films have also been examined by using electron energy loss spectroscopy (EELS). Approximate 3-4 nm is the critical thickness for the structural phase transition depending on the composing rare earth element.

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

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.

Evolution of the Structural-Phase State of a Ti-Al- V-Mo Alloy During Severe Plastic Deformation and SubSequent Annealing

NASA Astrophysics Data System (ADS)

Grabovetskaya, G. P.; Ratochka, I. V.; Mishin, I. P.; Zabudchenko, O. V.; Lykova, O. N.

2016-05-01

The effect of the initial phase composition of a Ti-Al-V-Mo alloy (VT16 according to Russian classification) on the evolution of its structural-phase state during the formation of ultrafine-grained structure and subsequent annealing is investigated by methods of optical and transmission electron microscopy and x-ray diffraction analysis. The structure is produced by cyclic pressing with a change of the deformation axis in each cycle combined with a gradual decrease of the pressing temperature from 1073 to 723 K. As this takes place, α″ → α + β and β → α phase transitions are found to develop in the test alloy. The phase state of the ultrafinegrained material thus produced depends for the most part on its elemental composition and severe plastic deformation regime. Annealing below the recrystallization temperature is shown to give rise to a β→α phase transition and alloying element redistribution. The foregoing processes allow for retaining a high level of the strength properties of the alloy.

The Use of Atomic-Force Microscopy for Studying the Crystallization Process of Amorphous Alloys

NASA Astrophysics Data System (ADS)

Elmanov, G. N.; Ivanitskaya, E. A.; Dzhumaev, P. S.; Skrytniy, V. I.

The crystallization process of amorphous alloys is accompanied by the volume changes as a result of structural phase transitions. This leads to changes in the surface topography, which was studied by atomic force microscopy (AFM). The changes of the surface topography, structure and phase composition during multistage crystallization process of the metallic glasses with composition Ni71,5Cr6,8Fe2,7B11,9Si7,1 and Ni63,4Cr7,4Fe4,3Mn0,8B15,6Si8,5 (AWS BNi2) has been investigated. The obtained results on changing of the surface topography in crystallization process are in good agreement with the data of X-ray diffraction analysis (XRD). The nature of redistribution of some alloy components in the crystallization process has been suggested.

Sensitivity of temporal heart rate variability in Poincaré plot to changes in parasympathetic nervous system activity.

PubMed

Karmakar, Chandan K; Khandoker, Ahsan H; Voss, Andreas; Palaniswami, Marimuthu

2011-03-03

A novel descriptor (Complex Correlation Measure (CCM)) for measuring the variability in the temporal structure of Poincaré plot has been developed to characterize or distinguish between Poincaré plots with similar shapes. This study was designed to assess the changes in temporal structure of the Poincaré plot using CCM during atropine infusion, 70° head-up tilt and scopolamine administration in healthy human subjects. CCM quantifies the point-to-point variation of the signal rather than gross description of the Poincaré plot. The physiological relevance of CCM was demonstrated by comparing the changes in CCM values with autonomic perturbation during all phases of the experiment. The sensitivities of short term variability (SD1), long term variability (SD2) and variability in temporal structure (CCM) were analyzed by changing the temporal structure by shuffling the sequences of points of the Poincaré plot. Surrogate analysis was used to show CCM as a measure of changes in temporal structure rather than random noise and sensitivity of CCM with changes in parasympathetic activity. CCM was found to be most sensitive to changes in temporal structure of the Poincaré plot as compared to SD1 and SD2. The values of all descriptors decreased with decrease in parasympathetic activity during atropine infusion and 70° head-up tilt phase. In contrast, values of all descriptors increased with increase in parasympathetic activity during scopolamine administration. The concordant reduction and enhancement in CCM values with parasympathetic activity indicates that the temporal variability of Poincaré plot is modulated by the parasympathetic activity which correlates with changes in CCM values. CCM is more sensitive than SD1 and SD2 to changes of parasympathetic activity.

Use of metallic glasses for fabrication of structures with submicron dimensions

DOEpatents

Wiley, John D.; Perepezko, John H.

1986-01-01

Patterned structures of submicron dimension formed of supported or unsupported amorphous metals having submicron feature sizes characterized by etching behavior sufficient to allow delineation of sharp edges and smooth flat flanks, resistance to time-dependent dimensional changes caused by creep, flow, in-diffusion of unwanted impurities, out-diffusion of constituent atoms, void formation, grain growth or phase separation and resistance to phase transformations or compound formation.

Structural and electronic transformations in substituted La-Sr manganites depending on cations and oxygen content

NASA Astrophysics Data System (ADS)

Karpasyuk, Vladimir; Badelin, Alexey; Merkulov, Denis; Derzhavin, Igor; Estemirova, Svetlana

2018-05-01

In the present research experimental data are obtained for the Jahn-Teller O‧ phase formation, phase transformation "orthorhombic-rhombohedral structure" and the change of the conductance type in the systems of manganites La3+1-c+xSr2+c-xMn3+1-c-x-2γMn4+c+2γZn2+xO3+γ, La3+1-c-xSr2+c+xMn3+1-c-x-2γMn4+c+2γGe4+xO3+γ, La3+1-cSr2+cMn3+1-x-c-2γMn4+c+2γ(Zn2+0.5Ge4+0.5)xO3+γ, where Mn4+ ions concentration is independent of "x". Ceramic samples were sintered in air at 1473 K. As-sintered samples had an excess of oxygen content. In order to provide stoichiometric oxygen content, the samples were annealed at 1223 K and partial pressure of oxygen PO2 = 10-1 Pа. Structural characteristics of the O‧ phase were obtained. The position of the phase boundary "orthorhombic-rhombohedral structure" and the temperature of the conductance type change depending on the cation composition of manganites and oxygen content were determined. Possible approaches to the interpretation of experimental results were suggested.

Structural, magnetic, and magnetocaloric properties of bilayer manganite La1.38Sr1.62Mn2O7

NASA Astrophysics Data System (ADS)

Yang, Yu-E.; Xie, Yunfei; Xu, Lisha; Hu, Dazhi; Ma, Chunlan; Ling, Langsheng; Tong, Wei; Pi, Li; Zhang, Yuheng; Fan, Jiyu

2018-04-01

In this study, we investigated the structural, magnetic phase transition, and magnetocaloric properties of bilayer perovskite manganite La1.38Sr1.62Mn2O7 based on X-ray diffraction, electron paramagnetic resonance, and temperature-/magnetic field-dependent magnetization measurements. The structural characterization results showed the prepared sample had a tetragonal structure with the space group I4/mmm. The Curie temperature was determined as 114 K in the magnetization studies and a second-order paramagnetic-ferromagnetic transition was confirmed by the Arrott plot, which showed that the slopes were positive for all the curves. According to the variation in the electron paramagnetic resonance spectrum, we detected obvious electronic phase separation across a broad temperature range from 220 to 80 K in this magnetic material, thereby indicating that the paramagnetic and ferromagnetic phases coexist above as well as below the Curie temperature. Based on a plot of the isothermal magnetization versus the magnetic applied field, we deduced the maximum magnetic entropy change, which only reached 1.89 J/kg.K under an applied magnetic field of 7.0 T. These theoretical investigations indicated that in addition to the magnetoelastic couplings and electron interaction, electronic phase separation and anisotropic exchange interactions also affect the magnetic entropy changes in this bilayer manganite.

Thermal and magnetic hysteresis associated with martensitic and magnetic phase transformations in Ni52Mn25In16Co7 Heusler alloy

NASA Astrophysics Data System (ADS)

Madiligama, A. S. B.; Ari-Gur, P.; Ren, Y.; Koledov, V. V.; Dilmieva, E. T.; Kamantsev, A. P.; Mashirov, A. V.; Shavrov, V. G.; Gonzalez-Legarreta, L.; Grande, B. H.

2017-11-01

Ni-Mn-In-Co Heusler alloys demonstrate promising magnetocaloric performance for use as refrigerants in magnetic cooling systems with the goal of replacing the lower efficiency, eco-adverse fluid-compression technology. The largest change in entropy occurs when the applied magnetic field causes a merged structural and magnetic transformation and the associated entropy changes of the two transformations works constructively. In this study, magnetic and crystalline phase transformations were each treated separately and the effects of the application of magnetic field on thermal hystereses associated with both structural and magnetic transformations of the Ni52Mn25In16Co7 were studied. From the analysis of synchrotron diffraction data and thermomagnetic measurements, it was revealed that the alloy undergoes both structural (from cubic austenite to a mixture of 7M &5M modulated martensite) and magnetic (ferromagnetic to a low-magnetization phase) phase transformations. Thermal hysteresis is associated with both transformations, and the variation of the thermal hystereses of the magnetic and structural transformations with applied magnetic field is significantly different. Because of the differences between the hystereses loops of the two transformations, they merge only upon heating under a certain magnetic field.

The annealing temperature dependences of microstructures and magnetic properties in electro-chemical deposited CoNiFe thin films

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

Suharyadi, Edi, E-mail: esuharyadi@ugm.ac.id; Riyanto, Agus; Abraha, Kamsul

2016-04-19

CoNiFe thin films with various compositions had been successfully fabricated using electro-chemical deposition method. The crystal structure of Co{sub 65}Ni{sub 15}Fe{sub 20}, Co{sub 62}Ni{sub 15}Fe{sub 23}, and Co{sub 55}Ni{sub 15}Fe{sub 30} thin films was fcc, bcc-fcc mix, and bcc, respectively. The difference crystal structure results the difference in magnetic properties. The saturation magnetic flux density (Bs) of Co{sub 65}Ni{sub 15}Fe{sub 20}, Co{sub 62}Ni{sub 15}Fe{sub 23}, and Co{sub 55}Ni{sub 15}Fe{sub 30} thin films was 1.89 T, 1.93 T, and 2.05 T, respectively. An optimal annealing temperature was determined for controlling the microstructure and magnetic properties of CoNiFe thin films. Depending onmore » annealing temperature, the ratio of bcc and fcc structure varied without changing the film composition. By annealing at temperature of T ≥ 350°C, the intensity ratio of X-ray diffraction peaks for bcc(110) to fcc(111) increased. The increase of phase ratio of bcc(110) to fcc(111) caused the increase of Bs, from 1.89 T to 1.95 T. Coercivity (Hc) also increased after annealing, from 2.6 Oe to 18.6 Oe for fcc phase thin films, from 2.0 Oe to 12.0 Oe for fcc-bcc mix phase thin films, and 7.8 Oe to 8 Oe for bcc phase thin films. The changing crystal structures during annealing process indicated that the thermal treatment at high temperature cause the changing crystallinity and atomic displacement. The TEM bright-field images with corresponding selected-area electron diffraction (SAED) patterns showed that there are strongly effects of thermal annealing on the size of fcc and bcc phase crystalline grain as described by size of individual spot and discontinuous rings. The size of crystalline grains increased by thermal annealing. The evolution of bcc and fcc structures of CoNiFe during annealing is though to be responsible for the change of magnetic properties.« less

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

First-order reversal curve of the magnetostructural phase transition in FeTe

DOE PAGES

Frampton, M. K.; Crocker, J.; Gilbert, D. A.; ...

2017-06-05

We apply the first-order reversal curve (FORC) method, adapted from studies of ferromagnetic materials, to the magnetostructural phase transition of Fe 1+yTe. FORC measurements reveal two features in the hysteretic phase transition, even in samples where traditional temperature measurements display only a single transition. For Fe 1.13Te, the influence of magnetic field suggests that the main feature is primarily structural while a smaller, slightly higher-temperature transition is magnetic in origin. By contrast, Fe 1.03Te has a single transition which shows a uniform response to magnetic field, indicating a stronger coupling of the magnetic and structural phase transitions. We also introducemore » uniaxial stress, which spreads the distribution width without changing the underlying energy barrier of the transformation. Finally, the work shows how FORC can help disentangle the roles of the magnetic and structural phase transitions in FeTe.« less

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.

TiN films fabricated by reactive gas pulse sputtering: A hybrid design of multilayered and compositionally graded structures

NASA Astrophysics Data System (ADS)

Yang, Jijun; Zhang, Feifei; Wan, Qiang; Lu, Chenyang; Peng, Mingjing; Liao, Jiali; Yang, Yuanyou; Wang, Lumin; Liu, Ning

2016-12-01

Reactive gas pulse (RGP) sputtering approach was used to prepare TiN thin films through periodically changing the N2/Ar gas flow ratio. The obtained RGPsbnd TiN film possessed a hybrid architecture containing compositionally graded and multilayered structures, composed of hcp Ti-phase and fcc TiN-phase sublayers. Meanwhile, the RGP-TiN film exhibited a composition-oscillation along the film thickness direction, where the Ti-phase sublayer had a compositional gradient and the TiN-phase retained a constant stoichiometric ratio of Ti:N ≈ 1. The film modulation ratio λ (the thicknesses ratio of the Ti and TiN-phase sublayer) can be effectively tuned by controlling the undulation behavior of the N2 partial flow rate. Detailed analysis showed that this hybrid structure originated from a periodic transition of the film growth mode during the reactive sputtering process.

Polymorphism in Strontium Tungstate SrWO4 under Quasi-Hydrostatic Compression.

PubMed

Santamaria-Perez, David; Errandonea, Daniel; Rodriguez-Hernandez, Placida; Muñoz, Alfonso; Lacomba-Perales, Raul; Polian, Alain; Meng, Yue

2016-10-03

The structural and vibrational properties of SrWO 4 have been studied experimentally up to 27 and 46 GPa, respectively, by angle-dispersive synchrotron X-ray diffraction and Raman spectroscopy measurements as well as using ab initio calculations. The existence of four polymorphs upon quasi-hydrostatic compression is reported. The three phase transitions were found at 11.5, 19.0, and 39.5 GPa. The ambient-pressure SrWO 4 tetragonal scheelite-type structure (S.G. I4 1 /a) undergoes a transition to a monoclinic fergusonite-type structure (S.G. I2/a) at 11.5 GPa with a 1.5% volume decrease. Subsequently, at 19.0 GPa, another structural transformation takes place. Our calculations indicate two possible post-fergusonite phases, one monoclinic and the other orthorhombic. In the diffraction experiments, we observed the theoretically predicted monoclinic LaTaO 4 -type phase coexisting with the fergusonite-type phase up to 27 GPa. The coexistence of the two phases and the large volume collapse at the transition confirm a kinetic hindrance typical of first-order phase transitions. Significant changes in Raman spectra suggest a third pressure-induced transition at 39.5 GPa. The conclusions extracted from the experiments are complemented and supported by ab initio calculations. Our data provides insight into the structural mechanism of the first transition, with the formation of two additional W-O contacts. The fergusonite-type phase can be therefore considered as a structural bridge between the scheelite structure, composed of [WO 4 ] tetrahedra, and the new higher pressure phases, which contain [WO 6 ] octahedra. All the observed phases are compatible with the high-pressure structural systematics predicted for ABO 4 compounds using crystal-chemistry arguments such as the diagram proposed by Bastide.

Structural and characteristic variation of anodic oxide on pure Ti with anodization duration

NASA Astrophysics Data System (ADS)

Mizukoshi, Yoshiteru; Ohtsu, Naofhumi; Masahashi, Naoya

2013-10-01

Change in the structural and characteristic of the anodic oxide on pure Ti with the duration of anodization time was investigated. With the progress of the anodization, the phase of the formed TiO2 successively changed from anatase phase to rutile phase. In the transition process, peak intensities of rutile TiO2 1 0 1, 1 1 1 and 2 1 1 planes of X-ray diffraction characteristically increased. The contact angles of water droplets on the anodize TiO2 were monotonously decreased with the progress of the anodization except on the characteristically oriented rutile surface. In the evaluations of acetaldehyde photocatalysis under UV illumination, the anatase TiO2 anodized for short period exhibited high activities. On the other hand, when illuminated with visible light (>422 nm), rutile-structured TiO2 formed by anodization with a long duration exhibited superior photocatalytic activities probably due to high rutile fraction and sulfur incorporation from the electrolyte.

Structure, phase transitions, and isotope effects in [(CH3)4N]2PuCl6

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

Wilson, Richard E.

2015-11-02

The single crystal X-ray diffraction structure of [(CH3)4N]2PuCl6 is presented for the first time, resolving long standing confusion and speculation regarding the structure of this compound in the literature. A temperature dependent study of this compound shows that the structure of [(CH3)4N]2PuCl6 undergoes no fewer than two phase transitions between 100 and 360 K. The phase of [(CH3)4N]2PuCl6 at room temperature is Fd-3c a = 26.012(3) Å. At 360 K, the structure is in space group Fm-3m with a = 13.088(1) Å. The plutonium octahedra and tetramethylammonium cations undergo a rotative displacement and the degree of rotation varies with temperature,more » giving rise to the phase transition from Fm-3m to Fd-3c as the crystal is cooled. Synthesis and structural studies of the deuterated salt [(CD3)4N]2PuCl6 suggest that there is an isotopic effect associated with this phase transition as revealed by a changing transition temperature in the deuterated versus protonated compound indicating that the donor-acceptor interactions between the tetramethylammonium cations and the hexachloroplutonate anions are driving the phase transformation.« less

Scanning moiré and spatial-offset phase-stepping for surface inspection of structures

NASA Astrophysics Data System (ADS)

Yoneyama, S.; Morimoto, Y.; Fujigaki, M.; Ikeda, Y.

2005-06-01

In order to develop a high-speed and accurate surface inspection system of structures such as tunnels, a new surface profile measurement method using linear array sensors is studied. The sinusoidal grating is projected on a structure surface. Then, the deformed grating is scanned by linear array sensors that move together with the grating projector. The phase of the grating is analyzed by a spatial offset phase-stepping method to perform accurate measurement. The surface profile measurements of the wall with bricks and the concrete surface of a structure are demonstrated using the proposed method. The change of geometry or fabric of structures and the defects on structure surfaces can be detected by the proposed method. It is expected that the surface profile inspection system of tunnels measuring from a running train can be constructed based on the proposed method.

Understanding the quadrupolar structures of UPd3

NASA Astrophysics Data System (ADS)

McEwen, K. A.; Walker, H. C.; Le, M. D.; McMorrow, D. F.; Colineau, E.; Wastin, F.; Wilkins, S. B.; Park, J.-G.; Bewley, R. I.; Fort, D.

2007-03-01

UPd3 exhibits four phase transitions below T0=7.8 K, attributed to a succession of antiferroquadrupolar (AFQ) orderings of the 5f2 uranium ions localised on the quasi-cubic sites of the dhcp crystal structure. From earlier polarised neutron diffraction measurements in a magnetic field, we proposed that the order parameter of the phase below T0 is Q and a model for the order parameters of the four phases was subsequently developed. This model has now been tested experimentally with measurements of the azimuthal dependence of the intensities of the quadrupolar reflections in the different phases, by means of X-ray resonant scattering (XRS) studies at ESRF. The results indicate that the order parameter, in zero field, of the phase below T0 is Qzx. Our model provides an explanation for these apparently contradictory results. New measurements of the heat capacity of UPd3 at low temperatures have revealed the entropy changes at each of the four transitions. We find that the entropy changes ( ΔS) at T0 and T+1=6.9 K are minimal, whereas ΔS is large at T-1=6.7 K. From this information together with the new XRS results, we have extended our model to provide an explanation of the AFQ structures of UPd3.

Nanomechanics of Ferroelectric Thin Films and Heterostructures

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

Li, Yulan; Hu, Shenyang Y.; Chen , L.Q.

2016-08-31

The focus of this chapter is to provide basic concepts of how external strains/stresses altering ferroelectric property of a material and how to evaluate quantitatively the effect of strains/stresses on phase stability, domain structure, and material ferroelectric properties using the phase-field method. The chapter starts from a brief introduction of ferroelectrics and the Landau-Devinshire description of ferroelectric transitions and ferroelectric phases in a homogeneous ferroelectric single crystal. Due to the fact that ferroelectric transitions involve crystal structure change and domain formation, strains and stresses can be produced inside of the material if a ferroelectric transition occurs and it is confined.more » These strains and stresses affect in turn the domain structure and material ferroelectric properties. Therefore, ferroelectrics and strains/stresses are coupled to each other. The ferroelectric-mechanical coupling can be used to engineer the material ferroelectric properties by designing the phase and structure. The followed section elucidates calculations of the strains/stresses and elastic energy in a thin film containing a single domain, twinned domains to complicated multidomains constrained by its underlying substrate. Furthermore, a phase field model for predicting ferroelectric stable phases and domain structure in a thin film is presented. Examples of using substrate constraint and temperature to obtain interested ferroelectric domain structures in BaTiO3 films are demonstrated b phase field simulations.« less

Phase Stability and Transformations in Vanadium Oxide Nanocrystals

NASA Astrophysics Data System (ADS)

Bergerud, Amy Jo

Vanadium oxides are both fascinating and complex, due in part to the many compounds and phases that can be stabilized as well as the phase transformations which occur between them. The metal to insulator transitions (MITs) that take place in vanadium oxides are particularly interesting for both fundamental and applied study as they can be induced by a variety of stimuli ( i.e., temperature, pressure, doping) and utilized in many applications (i.e., smart windows, sensors, phase change memory). Nanocrystals also tend to demonstrate interesting phase behavior, due in part to the enhanced influence of surface energy on material thermodynamics. Vanadium oxide nanocrystals are thus expected to demonstrate very interesting properties in regard to phase stability and phase transformations, although synthesizing vanadium oxides in nanocrystal form remains a challenge. Vanadium sesquioxide (V2O3) is an example of a material that undergoes a MIT. For decades, the low temperature monoclinic phase and high temperature corundum phase were the only known crystal structures of V2O3. However, in 2011, a new metastable polymorph of V2O3 was reported with a cubic, bixbyite crystal structure. In Chapter 2, a colloidal route to bixbyite V2O 3 nanocrystals is presented. In addition to being one of the first reported observations of the bixbyite phase in V2O3, it is also one of the first successful colloidal syntheses of any of the vanadium oxides. The nanocrystals possess a flower-like morphology, the size and shape of which are dependent on synthesis time and temperature, respectively. An aminolysis reaction mechanism is determined from Fourier transform infrared spectroscopy data and the bixbyite crystal structure is confirmed by Rietveld refinement of X-ray diffraction (XRD) data. Phase stability is assessed in both air and inert environments, confirming the metastable nature of the material. Upon heating in an inert atmosphere above 700°C, the nanocrystals irreversibly transform to the bulk stable corundum phase of V2O3 with concurrent particle coarsening. This, in combination with the enhanced stability of the nanocrystals over bulk, suggests that the bixbyite phase may be stabilized due to surface energy effects, a well-known phenomenon in nanocrystal research. In Chapter 3, the reversible incorporation of oxygen in bixbyite V 2O3 is reported, which can be controlled by varying temperature and oxygen partial pressure. Based on XRD and thermogravimetric analysis, it is found that oxygen occupies interstitial sites in the bixbyite lattice. Two oxygen atoms per unit cell can be incorporated rapidly and with minimal changes to the structure while the addition of three or more oxygen atoms destabilizes the structure, resulting in a phase change that can be reversed upon oxygen removal. Density functional theory (DFT) supports the reversible occupation of interstitial sites in bixbyite by oxygen and the 1.1 eV barrier to oxygen diffusion predicted by DFT matches the activation energy of the oxidation process derived from observations by in situ XRD. The observed rapid oxidation kinetics are thus facilitated by short diffusion paths through the bixbyite nanocrystals. Due to the exceptionally low temperatures of oxidation and reduction, this material, made from earth-abundant atoms, is proposed for use in oxygen storage applications, where oxygen is reversibly stored and released. Further oxidation of bixbyite V2O3 under controlled oxygen partial pressure can lead to the formation of nanocrystalline vanadium dioxide (VO2), a material that is studied for its MIT that occurs at 68 C in the bulk. This transformation is accompanied by a change in crystal structure, from monoclinic to rutile phase, and a change in optical properties, from infrared transparent to infrared blocking. Because of this, VO2 is promising for thermochromic smart window applications, where optical properties vary with temperature. Recently, alternative stimuli have been utilized to trigger MITs in VO2, including electrochemical gating. Rather than inducing the expected monoclinic to rutile phase transition as originally proposed, electrochemical gating of the insulating phase was recently shown to induce oxygen vacancy formation in VO2, thereby inducing metallization, while the characteristic V-V dimerization of the monoclinic phase was retained. In Chapter 4, the preparation and electrochemical reduction of VO2 nanocrystal films is presented. The nanocrystalline morphology allows for the study of transformations under conditions that enhance the gating effect by creating a large VO2-electrolyte interfacial area and by reducing the path length for diffusion. The resulting transitions are observed optically, from insulator to metal to insulator and back, with in situ visible-near infrared spectroelectrochemistry and correlated with structural changes monitored by Raman and X-ray absorption spectroscopies. The never-before-seen transition to an insulating phase under progressive electrochemical reduction is attributed to an oxygen defect induced phase transition to a new phase. This is likely enabled by the nanocrystalline nature of the sample, which may enhance the kinetics of oxygen diffusion, support a higher degree of lattice expansion-induced strain, or simply alter the thermodynamics of the system.

Two-Fluid Models and Interfacial Area Transport in Microgravity Condition

NASA Technical Reports Server (NTRS)

Ishii, Mamoru; Sun, Xiao-Dong; Vasavada, Shilp

2004-01-01

The objective of the present study is to develop a two-fluid model formulation with interfacial area transport equation applicable for microgravity conditions. The new model is expected to make a leapfrog improvement by furnishing the constitutive relations for the interfacial interaction terms with the interfacial area transport equation, which can dynamically model the changes of the interfacial structures. In the first year of this three-year project supported by the U.S. NASA, Office of Biological and Physics Research, the primary focus is to design and construct a ground-based, microgravity two-phase flow simulation facility, in which two immiscible fluids with close density will be used. In predicting the two-phase flow behaviors in any two-phase flow system, the interfacial transfer terms are among the most essential factors in the modeling. These interfacial transfer terms in a two-fluid model specify the rate of phase change, momentum exchange, and energy transfer at the interface between the two phases. For the two-phase flow under the microgravity condition, the stability of the fluid particle interface and the interfacial structures are quite different from those under normal gravity condition. The flow structure may not reach an equilibrium condition and the two fluids may be loosely coupled such that the inertia terms of each fluid should be considered separately by use of the two-fluid model. Previous studies indicated that, unless phase-interaction terms are accurately modeled in the two-fluid model, the complex modeling does not necessarily warrant an accurate solution.

Synchrotron-radiation X-ray diffraction evidence of the emergence of ferroelectricity in LiTaO3 by ordering of a disordered Li ion in the polar direction

NASA Astrophysics Data System (ADS)

Zhang, Zhi-Gang; Abe, Tomohiro; Moriyoshi, Chikako; Tanaka, Hiroshi; Kuroiwa, Yoshihiro

2018-07-01

Synchrotron-radiation X-ray diffraction studies as a function of temperature reveal the structural origin of the spontaneous polarization and related lattice strains in stoichiometric LiTaO3. Electron charge density distribution maps visualized by the maximum entropy method clearly demonstrate that ordering of the disordered Li ion in the polar direction accompanied by deformation of the oxygen octahedra lead to the ferroelectric phase transition. The ionic polarization attributed to the ionic displacements is dominant in the polar structure. The structural change occurs continuously at the phase transition temperature, which suggests a second-order phase transition.

Changes in structure and function of fungal community in cow manure composting.

PubMed

Wang, Ke; Yin, Xiangbo; Mao, Hailong; Chu, Chu; Tian, Yu

2018-05-01

In this study, dynamic changes in fungal communities, trophic modes and effect factors in 60 days composting of cow manure were analyzed by using high throughput sequencing, FUNGuild and Biolog FF MicroPlate, respectively. Orpinomyces (relative abundance >10.85%) predominated in feedstock, and Mycothermus became the dominating genus (relative abundance >75%) during the active phase. Aerobic composting treatment had a significant effect on fungal trophic modes with pathogenic fungi fading away and wood saprotrophs increasing over composting time. Fungal communities had the higher carbon sources utilization capabilities at the thermophilic phase and mature phase than those in the other periods. Oxidation reduction potential (ORP) significantly increased from -180 to 180 mV during the treatment. Redundancy analysis showed that the succession of fungal community during composting had a significant association with ORP (p < .05). This indicated that aerobic composting treatment not only influenced fungal community structure, but also changed fungal trophic modes and metabolic characteristics. Copyright © 2018 Elsevier Ltd. All rights reserved.

Computer simulations of a liquid crystalline dendrimer in liquid crystalline solvents

NASA Astrophysics Data System (ADS)

Wilson, Mark R.; Ilnytskyi, Jaroslav M.; Stimson, Lorna M.

2003-08-01

Molecular dynamics simulations have been carried out to study the structure of a model liquid crystalline dendrimer (LCDr) in solution. A simplified model is used for a third generation carbosilane LCDr in which united atom Lennard-Jones sites are used to represent all heavy atoms in the dendrimer with the exception of the terminal mesogenic groups, which are represented by Gay-Berne potentials. The model dendrimer is immersed in a mesogenic solvent composed of Gay-Berne particles, which can form nematic and smectic-A phases in addition to the isotropic liquid. Markedly different behavior results from simulations in the different phases, with the dendrimer changing shape from spherical to rodlike in moving from isotropic to nematic solvents. In the smectic-A phase the terminal mesogenic units are able to occupy five separate smectic layers. The change in structure of the dendrimer is mediated by conformational changes in the flexible chains, which link the terminal mesogenic moieties to the dendrimer core.

Nuclear events of apoptosis in vitro in cell-free mitotic extracts: a model system for analysis of the active phase of apoptosis

PubMed Central

1993-01-01

We have developed a cell-free system that induces the morphological transformations characteristic of apoptosis in isolated nuclei. The system uses extracts prepared from mitotic chicken hepatoma cells following a sequential S phase/M phase synchronization. When nuclei are added to these extracts, the chromatin becomes highly condensed into spherical domains that ultimately extrude through the nuclear envelope, forming apoptotic bodies. The process is highly synchronous, and the structural changes are completed within 60 min. Coincident with these morphological changes, the nuclear DNA is cleaved into a nucleosomal ladder. Both processes are inhibited by Zn2+, an inhibitor of apoptosis in intact cells. Nuclear lamina disassembly accompanies these structural changes in added nuclei, and we show that lamina disassembly is a characteristic feature of apoptosis in intact cells of mouse, human and chicken. This system may provide a powerful means of dissecting the biochemical mechanisms underlying the final stages of apoptosis. PMID:8408207

Field-induced polarization rotation and phase transitions in 0.70 Pb ( M g 1 / 3 N b 2 / 3 ) O 3 – 0.30 PbTi O 3 piezoceramics observed by in situ high-energy x-ray scattering

DOE PAGES

Hou, Dong; Usher, Tedi -Marie; Fulanovic, Lovro; ...

2018-06-12

Changes to the crystal structure of 0.70Pb(Mg 1/3Nb 2/3)O 3–0.30PbTiO 3 (PMN-0.30PT) piezoceramic under application of electric fields at the long-range and local scale are revealed by in situ high-energy x-ray diffraction (XRD) and pair-distribution function (PDF) analyses, respectively. The crystal structure of unpoled samples is identified as monoclinic Cm at both the long-range and local scale. In situ XRD results suggest that field-induced polarization rotation and phase transitions occur at specific field strengths. A polarization rotation pathway is proposed based on the Bragg-peak behaviors and the Le Bail fitting results of the in situ XRD patterns. The PDF resultsmore » show systematic changes to the structures at the local scale, which is in agreement with the changes inferred from the in situ XRD study. More importantly, our results prove that polarization rotation can be detected and determined in a polycrystalline relaxor ferroelectric. Furthermore, this study supports the idea that multiple contributions, specifically ferroelectric-ferroelectric phase transition and polarization rotation, are responsible for the high piezoelectric properties at the morphotropic phase boundary of PMN-xPT piezoceramics.« less

Field-induced polarization rotation and phase transitions in 0.70 Pb ( M g 1 / 3 N b 2 / 3 ) O 3 – 0.30 PbTi O 3 piezoceramics observed by in situ high-energy x-ray scattering

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

Hou, Dong; Usher, Tedi -Marie; Fulanovic, Lovro

Changes to the crystal structure of 0.70Pb(Mg 1/3Nb 2/3)O 3–0.30PbTiO 3 (PMN-0.30PT) piezoceramic under application of electric fields at the long-range and local scale are revealed by in situ high-energy x-ray diffraction (XRD) and pair-distribution function (PDF) analyses, respectively. The crystal structure of unpoled samples is identified as monoclinic Cm at both the long-range and local scale. In situ XRD results suggest that field-induced polarization rotation and phase transitions occur at specific field strengths. A polarization rotation pathway is proposed based on the Bragg-peak behaviors and the Le Bail fitting results of the in situ XRD patterns. The PDF resultsmore » show systematic changes to the structures at the local scale, which is in agreement with the changes inferred from the in situ XRD study. More importantly, our results prove that polarization rotation can be detected and determined in a polycrystalline relaxor ferroelectric. Furthermore, this study supports the idea that multiple contributions, specifically ferroelectric-ferroelectric phase transition and polarization rotation, are responsible for the high piezoelectric properties at the morphotropic phase boundary of PMN-xPT piezoceramics.« less

Field-induced polarization rotation and phase transitions in 0.70 Pb (M g1 /3N b2 /3 ) O3-0.30 PbTi O3 piezoceramics observed by in situ high-energy x-ray scattering

NASA Astrophysics Data System (ADS)

Hou, Dong; Usher, Tedi-Marie; Fulanovic, Lovro; Vrabelj, Marko; Otonicar, Mojca; Ursic, Hana; Malic, Barbara; Levin, Igor; Jones, Jacob L.

2018-06-01

Changes to the crystal structure of 0.70 Pb (M g1 /3N b2 /3 ) O3-0.30 PbTi O3 (PMN-0.30PT) piezoceramic under application of electric fields at the long-range and local scale are revealed by in situ high-energy x-ray diffraction (XRD) and pair-distribution function (PDF) analyses, respectively. The crystal structure of unpoled samples is identified as monoclinic C m at both the long-range and local scale. In situ XRD results suggest that field-induced polarization rotation and phase transitions occur at specific field strengths. A polarization rotation pathway is proposed based on the Bragg-peak behaviors and the Le Bail fitting results of the in situ XRD patterns. The PDF results show systematic changes to the structures at the local scale, which is in agreement with the changes inferred from the in situ XRD study. More importantly, our results prove that polarization rotation can be detected and determined in a polycrystalline relaxor ferroelectric. This study supports the idea that multiple contributions, specifically ferroelectric-ferroelectric phase transition and polarization rotation, are responsible for the high piezoelectric properties at the morphotropic phase boundary of PMN-x PT piezoceramics.

Quantitative phase and texture angularity analysis of brain white matter lesions in multiple sclerosis

NASA Astrophysics Data System (ADS)

Baxandall, Shalese; Sharma, Shrushrita; Zhai, Peng; Pridham, Glen; Zhang, Yunyan

2018-03-01

Structural changes to nerve fiber tracts are extremely common in neurological diseases such as multiple sclerosis (MS). Accurate quantification is vital. However, while nerve fiber damage is often seen as multi-focal lesions in magnetic resonance imaging (MRI), measurement through visual perception is limited. Our goal was to characterize the texture pattern of the lesions in MRI and determine how texture orientation metrics relate to lesion structure using two new methods: phase congruency and multi-resolution spatial-frequency analysis. The former aims to optimize the detection of the `edges and corners' of a structure, and the latter evaluates both the radial and angular distributions of image texture associated with the various forming scales of a structure. The radial texture spectra were previously confirmed to measure the severity of nerve fiber damage, and were thus included for validation. All measures were also done in the control brain white matter for comparison. Using clinical images of MS patients, we found that both phase congruency and weighted mean phase detected invisible lesion patterns and were significantly greater in lesions, suggesting higher structure complexity, than the control tissue. Similarly, multi-angular spatial-frequency analysis detected much higher texture across the whole frequency spectrum in lesions than the control areas. Such angular complexity was consistent with findings from radial texture. Analysis of the phase and texture alignment may prove to be a useful new approach for assessing invisible changes in lesions using clinical MRI and thereby lead to improved management of patients with MS and similar disorders.

Structural and phase transition changes of sodium dodecyl sulfate micellar solution in alcohols probed by small-angle neutron scattering (SANS)

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

Putra, Edy Giri Rachman; Patriati, Arum; Department of Chemistry, Faculty of Mathematics and Natural Sciences, University of Gadjah Mada, Bulaksumur, Yogyakarta 55281, Indonesia giri@batan.go.id

2015-04-16

Small-angle neutron scattering (SANS) measurements on 0.3M sodium dodecyl sulfate (SDS) micellar solutions have been performed in the presence of n-alcohols, from ethanol to decanol at different alcohol concentrations, 2–10 wt%. The ellipsoid micellar structure which occurred in the 0.3M SDS in aqueous solution with the size range of 30–50 Å has different behavior at various hydrocarbon chain length and concentration of alcohols. At low concentration and short chain-length of alcohols, such as ethanol, propanol, and butanol, the size of micelles reduced and had a spherical-like structure. The opposite effect occurred as medium to long chain alcohols, such as hexanol,more » octanol and decanol was added into the 0.3M SDS micellar solutions. The micelles structure changed to be more elongated in major axis and then crossed the critical phase transition from micellar solution into liquid crystal phase as lamellar structure emerged by further addition of alcohols. The inter-lamellar distances were also depending on the hydrocarbon chain length and concentration of alcohols. In the meantime, the persistent micellar structures occurred in addition of medium chain of n-alcohol, pentanol at all concentrations.« less

Influences of W Content on the Phase Transformation Properties and the Associated Stress Change in Thin Film Substrate Combinations Studied by Fabrication and Characterization of Thin Film V1- xW xO2 Materials Libraries.

PubMed

Wang, Xiao; Rogalla, Detlef; Ludwig, Alfred

2018-04-09

The mechanical stress change of VO 2 film substrate combinations during their reversible phase transformation makes them promising for applications in micro/nanoactuators. V 1- x W x O 2 thin film libraries were fabricated by reactive combinatorial cosputtering to investigate the effects of the addition of W on mechanical and other transformation properties. High-throughput characterization methods were used to systematically determine the composition spread, crystalline structure, surface topography, as well as the temperature-dependent phase transformation properties, that is, the hysteresis curves of the resistance and stress change. The study indicates that as x in V 1- x W x O 2 increases from 0.007 to 0.044 the crystalline structure gradually shifts from the VO 2 (M) phase to the VO 2 (R) phase. The transformation temperature decreases by 15 K/at. % and the resistance change is reduced to 1 order of magnitude, accompanied by a wider transition range and a narrower hysteresis with a minimal value of 1.8 K. A V 1- x W x O 2 library deposited on a Si 3 N 4 /SiO 2 -coated Si cantilever array wafer was used to study simultaneously the temperature-dependent stress change σ( T) of films with different W content through the phase transformation. Compared with σ( T) of ∼700 MPa of a VO 2 film, σ( T) in V 1- x W x O 2 films decreases to ∼250 MPa. Meanwhile, σ( T) becomes less abrupt and occurs over a wider temperature range with decreased transformation temperatures.

Charge-induced geometrical reorganization of DNA oligonucleotides studied by tandem mass spectrometry and ion mobility.

PubMed

Ickert, Stefanie; Hofmann, Johanna; Riedel, Jens; Beck, Sebastian; Pagel, Kevin; Linscheid, Michael W

2018-04-01

Mass spectrometry is applied as a tool for the elucidation of molecular structures. This premises that gas-phase structures reflect the original geometry of the analytes, while it requires a thorough understanding and investigation of the forces controlling and affecting the gas-phase structures. However, only little is known about conformational changes of oligonucleotides in the gas phase. In this study, a series of multiply charged DNA oligonucleotides (n = 15-40) has been subjected to a comprehensive tandem mass spectrometric study to unravel transitions between different ionic gas-phase structures. The nucleobase sequence and the chain length were varied to gain insights into their influence on the geometrical oligonucleotide organization. Altogether, 23 oligonucleotides were analyzed using collision-induced fragmentation. All sequences showed comparable correlation regarding the characteristic collision energy. This value that is also a measure for stability, strongly correlates with the net charge density of the precursor ions. With decreasing charge of the oligonucleotides, an increase in the fragmentation energy was observed. At a distinct charge density, a deviation from linearity was observed for all studied species, indicating a structural reorganization. To corroborate the proposed geometrical change, collisional cross-sections of the oligonucleotides at different charge states were determined using ion mobility-mass spectrometry. The results clearly indicate that an increase in charge density and thus Coulomb repulsion results in the transition from a folded, compact form to elongated structures of the precursor ions. Our data show this structural transition to depend mainly on the charge density, whereas sequence and size do not have an influence.

Tracking reaction dynamics in solution by pump-probe X-ray absorption spectroscopy and X-ray liquidography (solution scattering).

PubMed

Kim, Jeongho; Kim, Kyung Hwan; Oang, Key Young; Lee, Jae Hyuk; Hong, Kiryong; Cho, Hana; Huse, Nils; Schoenlein, Robert W; Kim, Tae Kyu; Ihee, Hyotcherl

2016-03-07

Characterization of transient molecular structures formed during chemical and biological processes is essential for understanding their mechanisms and functions. Over the last decade, time-resolved X-ray liquidography (TRXL) and time-resolved X-ray absorption spectroscopy (TRXAS) have emerged as powerful techniques for molecular and electronic structural analysis of photoinduced reactions in the solution phase. Both techniques make use of a pump-probe scheme that consists of (1) an optical pump pulse to initiate a photoinduced process and (2) an X-ray probe pulse to monitor changes in the molecular structure as a function of time delay between pump and probe pulses. TRXL is sensitive to changes in the global molecular structure and therefore can be used to elucidate structural changes of reacting solute molecules as well as the collective response of solvent molecules. On the other hand, TRXAS can be used to probe changes in both local geometrical and electronic structures of specific X-ray-absorbing atoms due to the element-specific nature of core-level transitions. These techniques are complementary to each other and a combination of the two methods will enhance the capability of accurately obtaining structural changes induced by photoexcitation. Here we review the principles of TRXL and TRXAS and present recent application examples of the two methods for studying chemical and biological processes in solution. Furthermore, we briefly discuss the prospect of using X-ray free electron lasers for the two techniques, which will allow us to keep track of structural dynamics on femtosecond time scales in various solution-phase molecular reactions.

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

Kaluarachchi, Udhara S.; Bud’ko, Sergey L.; Canfield, Paul C.

Experimental and theoretical investigations on itinerant ferromagnetic systems under pressure have shown that ferromagnetic quantum criticality is avoided either by a change of the transition order, becoming of the first order at a tricritical point, or by the appearance of modulated magnetic phases. In the first case, the application of a magnetic field reveals a wing-structure phase diagram as seen in itinerant ferromagnets such as ZrZn 2 and UGe 2. Secondly, no tricritical wings have been observed so far. Here, we report on the discovery of wing-structure as well as the appearance of modulated magnetic phases in the temperature-pressure-magnetic fieldmore » phase diagram of LaCrGe 3. Our investigation of LaCrGe 3 reveals a double-wing structure indicating strong similarities with ZrZn 2 and UGe 2. Unlike these simpler systems, LaCrGe 3 also shows modulated magnetic phases similar to CeRuPO. Our finding provides an example of an additional possibility for the phase diagram of metallic quantum ferromagnets.« less

Thermal behavior and catalytic activity in naphthalene destruction of Ce-, Zr- and Mn-containing oxide layers on titanium

NASA Astrophysics Data System (ADS)

Vasilyeva, Marina S.; Rudnev, Vladimir S.; Wiedenmann, Florian; Wybornov, Svetlana; Yarovaya, Tatyana P.; Jiang, Xin

2011-11-01

The present paper is devoted to studies of the composition and surface structure, including those after annealing at high temperatures, and catalytic activity in the reaction of naphthalene destruction of Ce-, Zr- and Mn-containing oxide layers on titanium obtained by means of the plasma electrolytic oxidation (PEO) method. The composition and structure of the obtained systems were investigated using the methods of X-ray phase and energy dispersive analysis and scanning electron microscopy (SEM). It was demonstrated that Ce- and Zr- containing structures had relatively high thermal stability: their element and phase compositions and surface structure underwent virtually no changes after annealing in the temperature range 600-800 °C. Annealing of Ce- and Zr-containing coatings in the temperature range 850-900 °C resulted in substantial changes of their surface composition and structure: a relatively homogeneous and porous surface becomes coated by large pole-like crystals. The catalytic studies showed rather high activity of Ce- and Zr-containing coatings in the reaction of naphthalene destruction at temperatures up to 850 °C. Mn-containing structures of the type MnOx + SiO2 + TiO2/Ti have a well-developed surface coated by “nano-whiskers”. The phase composition and surface structure of manganese-containing layers changes dramatically in the course of thermal treatment. After annealing above 600 °C nano-whiskers vanish with formation of molten structures on the surface. The Mn-containing oxide systems demonstrated lower conversion degrees than the Ce- and Zr-containing coatings, which can be attributed to substantial surface modification and formation of molten manganese silicates at high temperatures.

Auto correlation analysis of coda waves from local earthquakes for detecting temporal changes in shallow subsurface structures - The 2011 Tohoku-Oki, Japan, earthquake -

NASA Astrophysics Data System (ADS)

Nakahara, H.

2013-12-01

For monitoring temporal changes in subsurface structures, I propose to use auto correlation functions of coda waves from local earthquakes recorded at surface receivers, which probably contain more body waves than surface waves. Because the use of coda waves requires earthquakes, time resolution for monitoring decreases. But at regions with high seismicity, it may be possible to monitor subsurface structures in sufficient time resolutions. Studying the 2011 Tohoku-Oki (Mw 9.0), Japan, earthquake for which velocity changes have been already reported by previous studies, I try to validate the method. KiK-net stations in northern Honshu are used in the analysis. For each moderate earthquake, normalized auto correlation functions of surface records are stacked with respect to time windows in S-wave coda. Aligning the stacked normalized auto correlation functions with time, I search for changes in arrival times of phases. The phases at lag times of less than 1s are studied because changes at shallow depths are focused. Based on the stretching method, temporal variations in the arrival times are measured at the stations. Clear phase delays are found to be associated with the mainshock and to gradually recover with time. Amounts of the phase delays are in the order of 10% on average with the maximum of about 50% at some stations. For validation, the deconvolution analysis using surface and subsurface records at the same stations are conducted. The results show that the phase delays from the deconvolution analysis are slightly smaller than those from the auto correlation analysis, which implies that the phases on the auto correlations are caused by larger velocity changes at shallower depths. The auto correlation analysis seems to have an accuracy of about several percents, which is much larger than methods using earthquake doublets and borehole array data. So this analysis might be applicable to detect larger changes. In spite of these disadvantages, this analysis is still attractive because it can be applied to many records on the surface in regions where no boreholes are available. Acknowledgements: Seismograms recorded by KiK-net managed by National Research Institute for Earth Science and Disaster Prevention (NIED) were used in this study. This study was partially supported by JST J-RAPID program and JSPS KAKENHI Grant Numbers 24540449 and 23540449.

Investigation of the Nd-rich phases in the Nd-Fe-B system

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

Tang, W.; Zhou, S.; Wang, R.

1988-11-15

The crystal structures and the compositions of the Nd-rich phases in the Nd-Fe-B system have been investigated by means of transmission electron microscopy, x-ray diffraction, and Auger spectroscopy techniques. It has been observed that there are two kinds of Nd-rich phases with different structures and compositions. Most of the Nd-rich phases will undergo a phase transformation when the powder is sintered at high temperatures. This phase transformation is accompanied by the introduction of oxygen into the alloy which will change from a ternary system into a quaternary one. Both of the two Nd-rich phases are stable phases in this latermore » system. With the aid of the EDX and the Auger spectroscope, the compositions of the dhcp and the fcc Nd-rich phases have been determined. The Nd contents of the two phases are about 90 and 70 at. %, respectively, with the later phase containing about 15 at. % of oxygen.« less

Optical bistability and optical response of an infrared quantum dot hybridized to VO2 nanoparticle

NASA Astrophysics Data System (ADS)

Zamani, Naser; Hatef, Ali; Nadgaran, Hamid; Keshavarz, Alireza

2017-08-01

In this work, we theoretically investigate optical bistability and optical response of a hybrid system consisting of semiconductor quantum dot (SQD) coupled with a vanadium dioxide nanoparticle (VO2NP) in the infrared (IR) regime. The VO2 material exists in semiconductor and metallic phases below and above the critical temperature, respectively where the particle optical properties dramatically change during this phase transition. In our calculations a filling fraction factor controls the VO2NP phase transition when the hybrid system interacts with a laser field. We demonstrate that the switch-up threshold for optical bistability is strongly controlled by filling fraction without changing the structure of the hybrid system. Also, it is shown that, the threshold of optical bistability increases when the VO2NP phases changes from semiconductor to metallic phase. The presented results have the potential to be applied in designing optical switching and optical storage.

Structural and spectroscopic characterization of irreversible phase changes in rapidly heated precursors of europium-doped titania nanoparticles

NASA Astrophysics Data System (ADS)

Gunawidjaja, Ray; Anderson, Benjamin R.; Eilers, Hergen

2018-02-01

We observe temperature-dependent phase changes in a precursor of europium-doped titania (p-Eu:TiO2) that is prepared via precipitation and is laser-heated to temperatures between 473 K and 1246 K within sub-second heating durations. The phase changes are characterized using X-ray diffraction and site-selective photoluminescence spectroscopy. We find that upon heating, the initially amorphous p-Eu:TiO2 first transforms into the anatase phase and then into a mixed anatase/rutile phase. These phase transformations change the local environment of the dopant Eu3+ ions resulting in modifications to the Eu3+ ions spectroscopic properties, with the modifications occurring for calcination temperatures above approximately 573 K following sub-second durations. These results demonstrate the temperature sensing ability of p-Eu:TiO2 nanoparticles for use in sub-second heating events. Moreover, at 573 K this temperature is lower than other host materials that we have evaluated (i.e., La2O3, ZrO2 and Y2O3).

Solar steam generation by heat localization.

PubMed

Ghasemi, Hadi; Ni, George; Marconnet, Amy Marie; Loomis, James; Yerci, Selcuk; Miljkovic, Nenad; Chen, Gang

2014-07-21

Currently, steam generation using solar energy is based on heating bulk liquid to high temperatures. This approach requires either costly high optical concentrations leading to heat loss by the hot bulk liquid and heated surfaces or vacuum. New solar receiver concepts such as porous volumetric receivers or nanofluids have been proposed to decrease these losses. Here we report development of an approach and corresponding material structure for solar steam generation while maintaining low optical concentration and keeping the bulk liquid at low temperature with no vacuum. We achieve solar thermal efficiency up to 85% at only 10 kW m(-2). This high performance results from four structure characteristics: absorbing in the solar spectrum, thermally insulating, hydrophilic and interconnected pores. The structure concentrates thermal energy and fluid flow where needed for phase change and minimizes dissipated energy. This new structure provides a novel approach to harvesting solar energy for a broad range of phase-change applications.

Engineered unique elastic modes at a BaTiO 3/2x1-Ge(001) interface

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

Kumah, D. P.; Dogan, M.; Ngai, J. H.

Here, the strong interaction at an interface between a substrate and thin film leads to epitaxy and provides a means of inducing structural changes in the epitaxial film. These induced material phases often exhibit technologically relevant electronic, magnetic, and functional properties. The 2×1 surface of a Ge(001) substrate applies a unique type of epitaxial constraint on thin films of the perovskite oxide BaTiO 3 where a change in bonding and symmetry at the interface leads to a non-bulk-like crystal structure of the BaTiO 3. While the complex crystal structure is predicted using first-principles theory, it is further shown that themore » details of the structure are a consequence of hidden phases found in the bulk elastic response of the BaTiO 3 induced by the symmetry of forces exerted by the germanium substrate.« less

Engineered Unique Elastic Modes at a BaTiO 3 / ( 2 × 1 ) - Ge ( 001 ) Interface

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

Kumah, D. P.; Dogan, M.; Ngai, J. H.

The strong interaction at an interface between a substrate and thin film leads to epitaxy and provides a means of inducing structural changes in the epitaxial film. These induced material phases often exhibit technologically relevant electronic, magnetic, and functional properties. The 2×1 surface of a Ge(001) substrate applies a unique type of epitaxial constraint on thin films of the perovskite oxide BaTiO3 where a change in bonding and symmetry at the interface leads to a non-bulk-like crystal structure of the BaTiO3. While the complex crystal structure is predicted using first-principles theory, it is further shown that the details of themore » structure are a consequence of hidden phases found in the bulk elastic response of the BaTiO3 induced by the symmetry of forces exerted by the germanium substrate.« less

Engineered unique elastic modes at a BaTiO 3/2x1-Ge(001) interface

DOE PAGES

Kumah, D. P.; Dogan, M.; Ngai, J. H.; ...

2016-03-07

Here, the strong interaction at an interface between a substrate and thin film leads to epitaxy and provides a means of inducing structural changes in the epitaxial film. These induced material phases often exhibit technologically relevant electronic, magnetic, and functional properties. The 2×1 surface of a Ge(001) substrate applies a unique type of epitaxial constraint on thin films of the perovskite oxide BaTiO 3 where a change in bonding and symmetry at the interface leads to a non-bulk-like crystal structure of the BaTiO 3. While the complex crystal structure is predicted using first-principles theory, it is further shown that themore » details of the structure are a consequence of hidden phases found in the bulk elastic response of the BaTiO 3 induced by the symmetry of forces exerted by the germanium substrate.« less

An investigation on the effects of phase change material on material components used for high temperature thermal energy storage system

NASA Astrophysics Data System (ADS)

Kim, Taeil; Singh, Dileep; Zhao, Weihuan; Yua, Wenhua; France, David M.

2016-05-01

The latent heat thermal energy storage (LHTES) systems for concentrated solar power (CSP) plants with advanced power cycle require high temperature phase change materials (PCMs), Graphite foams with high thermal conductivity to enhance the poor thermal conductivity of PCMs. Brazing of the graphite foams to the structural metals of the LHTES system could be a method to assemble the system and a method to protect the structural metals from the molten salts. In the present study, the LHTES prototype capsules using MgCl2-graphite foam composites were assembled by brazing and welding, and tested to investigate the corrosion attack of the PCM salt on the BNi-4 braze. The microstructural analysis showed that the BNi-4 braze alloy can be used not only for the joining of structure alloy to graphite foams but also for the protecting of structure alloy from the corrosion by PCM.

CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Simulation of SET Operation in Phase-Change Random Access Memories with Heater Addition and Ring-Type Contactor for Low-Power Consumption by Finite Element Modeling

NASA Astrophysics Data System (ADS)

Gong, Yue-Feng; Song, Zhi-Tang; Ling, Yun; Liu, Yan; Feng, Song-Lin

2009-11-01

A three-dimensional finite element model for phase change random access memory (PCRAM) is established for comprehensive electrical and thermal analysis during SET operation. The SET behaviours of the heater addition structure (HS) and the ring-type contact in bottom electrode (RIB) structure are compared with each other. There are two ways to reduce the RESET current, applying a high resistivity interfacial layer and building a new device structure. The simulation results indicate that the variation of SET current with different power reduction ways is little. This study takes the RESET and SET operation current into consideration, showing that the RIB structure PCRAM cell is suitable for future devices with high heat efficiency and high-density, due to its high heat efficiency in RESET operation.

Fatigue damage evaluation of short fiber CFRP based on phase information of thermoelastic temperature change

NASA Astrophysics Data System (ADS)

Sakagami, Takahide; Shiozawa, Daiki; Nakamura, Yu; Nonaka, Shinichi; Hamada, Kenichi

2017-05-01

Carbon fiber-reinforced plastic (CFRP) is widely used for structural members of transportation vehicles such as automobile, aircraft or spacecraft, utilizing its excellent specific strength and specific rigidity in contrast with the metal. Short carbon fiber composite materials are receiving a lot of attentions because of their excellent moldability and productivity, however they show complicated behaviors in fatigue fracture due to the random fibers orientation. In this study, thermoelastic stress analysis (TSA) using an infrared thermography was applied to the evaluation of fatigue damage in short carbon fiber composites. The distributions of the thermoelastic temperature change was measured during the fatigue test, as well as the phase difference between the thermoelastic temperature change and applied loading signal. Evolution of fatigue damages was detected from distributions of thermoelastic temperature change according to the thermoelastic damage analysis (TDA) procedure. It was also found that fatigue damage evolution was clearly detected than ever by the newly developed thermoelastic phase damage analysis (TPDA) in which damaged area was emphasized in the differential phase delay images utilizing the nature that carbon fiber show opposite phase thermoelastic temperature change.

Tuning the Adsorption-Induced Phase Change in the Flexible Metal–Organic Framework Co(bdp)

DOE PAGES

Taylor, Mercedes K.; Runčevski, Tomče; Oktawiec, Julia; ...

2016-11-02

Metal–organic frameworks that flex to undergo structural phase changes upon gas adsorption are promising materials for gas storage and separations, and achieving synthetic control over the pressure at which these changes occur is crucial to the design of such materials for specific applications. To this end, a new family of materials based on the flexible metal–organic framework Co(bdp) (bdp 2– = 1,4-benzenedipyrazolate) has been prepared via the introduction of fluorine, deuterium, and methyl functional groups on the bdp 2– ligand, namely, Co(F-bdp), Co(p-F 2-bdp), Co(o-F 2-bdp), Co(D 4-bdp), and Co(p-Me 2-bdp). These frameworks are isoreticular to the parent framework andmore » exhibit similar structural flexibility, transitioning from a low-porosity, collapsed phase to high-porosity, expanded phases with increasing gas pressure. Powder X-ray diffraction studies reveal that fluorination of the aryl ring disrupts edge-to-face π–π interactions, which work to stabilize the collapsed phase at low gas pressures, while deuteration preserves these interactions and methylation strengthens them. In agreement with these observations, high-pressure CH 4 adsorption isotherms show that the pressure of the CH 4-induced framework expansion can be systematically controlled by ligand functionalization, as materials without edge-to-face interactions in the collapsed phase expand at lower CH 4 pressures, while frameworks with strengthened edge-to-face interactions expand at higher pressures. This work puts forth a general design strategy relevant to many other families of flexible metal–organic frameworks, which will be a powerful tool in optimizing these phase-change materials for industrial applications.« less

Prokaryotic communities in pit mud from different-aged cellars used for the production of Chinese strong-flavored liquor.

PubMed

Tao, Yong; Li, Jiabao; Rui, Junpeng; Xu, Zhancheng; Zhou, Yan; Hu, Xiaohong; Wang, Xiang; Liu, Menghua; Li, Daping; Li, Xiangzhen

2014-04-01

Chinese strong-flavored liquor (CSFL) accounts for more than 70% of all Chinese liquor production. Microbes in pit mud play key roles in the fermentation cellar for the CSFL production. However, microbial diversity, community structure, and cellar-age-related changes in pit mud are poorly understood. Here, we investigated the prokaryotic community structure and diversity in pit-mud samples with different cellar ages (1, 10, 25, and 50 years) using the pyrosequencing technique. Results indicated that prokaryotic diversity increased with cellar age until the age reached 25 years and that prokaryotic community structure changed significantly between three cellar ages (1, 10, and 25 years). Significant correlations between prokaryotic communities and environmental variables (pH, NH4(+), lactic acid, butyric acid, and caproic acid) were observed. Overall, our study results suggested that the long-term brewing operation shapes unique prokaryotic community structure and diversity as well as pit-mud chemistry. We have proposed a three-phase model to characterize the changes of pit-mud prokaryotic communities. (i) Phase I is an initial domestication period. Pit mud is characterized by abundant Lactobacillus and high lactic acid and low pH levels. (ii) Phase II is a transition period. While Lactobacillus abundance decreases dramatically, that of Bacteroidetes and methanogens increases. (iii) Phase III is a relative mature period. The prokaryotic community shows the highest diversity and capability to produce more caproic acid as a precursor for synthesis of ethyl caproate, the main flavor component in CSFL. This research provides scientific evidence to support the practical experience that old fermentation cellars produce high-quality liquor.

Effect of Hydrogen Exposure on Mechanical and Tribological Behavior of CrxN Coatings Deposited at Different Pressures on IN718

PubMed Central

Obrosov, Aleksei; Sutygina, Alina N.; Volinsky, Alex A.; Manakhov, Anton; Weiß, Sabine; Kashkarov, Egor B.

2017-01-01

In the current study, the properties of the CrxN coatings deposited on the Inconel 718 superalloy using direct current reactive magnetron sputtering are investigated. The influence of working pressure on the microstructure, mechanical, and tribological properties of the CrxN coatings before and after high-temperature hydrogen exposure is studied. The cross-sectional scanning electron micrographs indicate the columnar structure of the coatings, which changes from dense and compact columns to large columns with increasing working pressure. The Cr/N ratio increases from 1.4 to 1.9 with increasing working pressure from 300 to 900 mPa, respectively. X-ray diffraction analysis reveals a change from mixed hcp-Cr2N and fcc-CrN structure to approximately stoichiometric Cr2N phase. After gas-phase hydrogenation, the coating deposited at 300 mPa exhibits the lowest hydrogen absorption at 600 °C of all investigated coatings. The results indicate that the dense mixed cubic and hexagonal structure is preferential for hydrogen permeation resistance due to the presence of cubic phase with higher packing density in comparison to the hexagonal structure. After hydrogenation, no changes in phase composition were observed; however, a small amount of hydrogen is accumulated in the coatings. An increase of coating hardness and elastic modulus was observed after hydrogen exposure. Tribological tests reveal that hydrogenation leads to a decrease of the friction coefficient up to 20%–30%. The best value of 0.25 was reached for hydrogen exposed CrxN coating deposited at 300 mPa. PMID:28772923

Solution-processed phase-change VO(2) metamaterials from colloidal vanadium oxide (VO(x)) nanocrystals.

PubMed

Paik, Taejong; Hong, Sung-Hoon; Gaulding, E Ashley; Caglayan, Humeyra; Gordon, Thomas R; Engheta, Nader; Kagan, Cherie R; Murray, Christopher B

2014-01-28

We demonstrate thermally switchable VO2 metamaterials fabricated using solution-processable colloidal nanocrystals (NCs). Vanadium oxide (VOx) NCs are synthesized through a nonhydrolytic reaction and deposited from stable colloidal dispersions to form NC thin films. Rapid thermal annealing transforms the VOx NC thin films into monoclinic, nanocrystalline VO2 thin films that show a sharp, reversible metal-insulator phase transition. Introduction of precise concentrations of tungsten dopings into the colloidal VOx NCs enables the still sharp phase transition of the VO2 thin films to be tuned to lower temperatures as the doping level increases. We fabricate "smart", differentially doped, multilayered VO2 films to program the phase and therefore the metal-insulator behavior of constituent vertically structured layers with temperature. With increasing temperature, we tailored the optical response of multilayered films in the near-IR and IR regions from that of a strong light absorber, in a metal-insulator structure, to that of a Drude-like reflector, characteristic of a pure metallic structure. We demonstrate that nanocrystal-based nanoimprinting can be employed to pattern multilayered subwavelength nanostructures, such as three-dimensional VO2 nanopillar arrays, that exhibit plasmonic dipolar responses tunable with a temperature change.

The growth and structure of dark matter haloes

NASA Astrophysics Data System (ADS)

Zhao, D. H.; Mo, H. J.; Jing, Y. P.; Börner, G.

2003-02-01

In this paper, we analyse in detail the mass-accretion histories and structural properties of dark haloes in high-resolution N-body simulations. We model the density distribution in individual haloes using the Navarro-Frenk-White (NFW) profile. For a given halo, there is a tight correlation between its inner-scale radius rs and the mass within it, Ms, for all its main progenitors. Using this correlation, one can predict quite well the structural properties of a dark halo at any time in its history from its mass-accretion history, implying that the structure properties and the mass-accretion history are closely correlated. The predicted growing rate of concentration c with time tends to increase with decreasing mass-accretion rate. The build-up of dark haloes in cold dark matter (CDM) models generally consists of an early phase of fast accretion (where the halo mass Mh increases with time much faster than the expansion rate of the Universe) and a late phase of slow accretion (where Mh increases with time approximately as the expansion rate). These two phases are separated at a time when c~ 4 and the typical binding energy of the halo is approximately equal to that of a singular isothermal sphere with the same circular velocity. Haloes in the two accretion phases show systematically different properties, for example, the circular velocity vh increases rapidly with time in the fast accretion phase but remains almost constant in the slow accretion phase, the inner properties of a halo, such as rs and Ms increase rapidly with time in the fast accretion phase but change only slowly in the slow accretion phase, the inner circular velocity vs is approximately equal to vh in the fast accretion phase but is larger in the slow accretion phase. The potential well associated with a halo is built up mainly in the fast accretion phase, while a large amount of mass can be accreted in the slow accretion phase without changing the potential well significantly. We discuss our results in connection with the formation of dark haloes and galaxies in hierarchical models.

Hydrophobic Collapse of Ubiquitin Generates Rapid Protein-Water Motions.

PubMed

Wirtz, Hanna; Schäfer, Sarah; Hoberg, Claudius; Reid, Korey M; Leitner, David M; Havenith, Martina

2018-06-04

We report time-resolved measurements of the coupled protein-water modes of solvated ubiquitin during protein folding. Kinetic terahertz absorption (KITA) spectroscopy serves as a label-free technique for monitoring large scale conformational changes and folding of proteins subsequent to a sudden T-jump. We report here KITA measurements at an unprecedented time resolution of 500 ns, a resolution 2 orders of magnitude better than those of any previous KITA measurements, which reveal the coupled ubiquitin-solvent dynamics even in the initial phase of hydrophobic collapse. Complementary equilibrium experiments and molecular simulations of ubiquitin solutions are performed to clarify non-equilibrium contributions and reveal the molecular picture upon a change in structure, respectively. On the basis of our results, we propose that in the case of ubiquitin a rapid (<500 ns) initial phase of the hydrophobic collapse from the elongated protein to a molten globule structure precedes secondary structure formation. We find that these very first steps, including large-amplitude changes within the unfolded manifold, are accompanied by a rapid (<500 ns) pronounced change of the coupled protein-solvent response. The KITA response upon secondary structure formation exhibits an opposite sign, which indicates a distinct effect on the solvent-exposed surface.

Study of phase clustering method for analyzing large volumes of meteorological observation data

NASA Astrophysics Data System (ADS)

Volkov, Yu. V.; Krutikov, V. A.; Botygin, I. A.; Sherstnev, V. S.; Sherstneva, A. I.

2017-11-01

The article describes an iterative parallel phase grouping algorithm for temperature field classification. The algorithm is based on modified method of structure forming by using analytic signal. The developed method allows to solve tasks of climate classification as well as climatic zoning for any time or spatial scale. When used to surface temperature measurement series, the developed algorithm allows to find climatic structures with correlated changes of temperature field, to make conclusion on climate uniformity in a given area and to overview climate changes over time by analyzing offset in type groups. The information on climate type groups specific for selected geographical areas is expanded by genetic scheme of class distribution depending on change in mutual correlation level between ground temperature monthly average.

Columbia Switches to Automatic Fire Detection

ERIC Educational Resources Information Center

Gardner, John C.

1978-01-01

Columbia University has started a project that, in the first two phases, will provide an internal fire alarm system to residence halls and academic buildings. The third phase will be major structural changes to bring older academic buildings up to meet new life safety codes. (Author/MLF)

Stability conditions and mechanism of cream soaps: role of glycerol.

PubMed

Sagitani, Hiromichi

2014-01-01

Fatty acids, fatty acid potassium soaps, glycerol and water are essential ingredients in the production of stable cream soaps. In this study, the behavior of these components in solution was investigated to elucidate the stability conditions and mechanism of cream soaps. It was determined that the cream soaps were a dispersion of 1:1 acid soap (1:1 molar ratio of potassium soap/fatty acid) crystals in the lamellar gel phase, which has confirmed from the phase behavior diagrams and small angle X-ray scattering data. Glycerol was crucial ingredient in the formation of the lamellar gel phase. The cleansing process of the cream soaps was also evaluated using the same diagrams. The structure of the continuous phase in cream soaps changed from lamellar gel to a micellar aqueous solution upon the addition of water. This structural change during the washing process is important in producing the foaming activity of acid soaps to wash away dirt or excess fats from the skin surface.

Isothermal lipid phase transitions.

PubMed

Cevc, G

1991-03-01

In liotropic lipid systems phase transitions can be induced isothermally by changing the solvent concentration or composition; alternatively, lipid composition can be modified by (bio)chemical means. The probability for isothermal phase transitions increases with the decreasing transition entropy; it is proportional to the magnitude of the transition temperature shift caused by transformation-inducing system variation. Manipulations causing large thermodynamic effects, such as lipid (de)hydration, binding of protons or divalent ions and macromolecular adsorption, but also close bilayer approach are, therefore, likely to cause structural lipid change(s) at a constant temperature. Net lipid charges enhance the membrane susceptibility to salt-induced isothermal phase transitions; a large proportion of this effect is due to the bilayer dehydration, however, rather than being a consequence of the decreased Coulombic electrostatic interactions. Membrane propensity for isothermal phase transitions, consequently, always increases with the hydrophilicity of the lipid heads, as well as with the desaturation and shortening of the lipid chains. Upon a phase change at a constant temperature, some of the interfacially bound solutes (e.g. protons or calcium) are released in the solution. Membrane permeability and fusogenicity simultaneously increase. In mixed systems, isothermal phase transitions, moreover, may result in lateral phase separation. All this opens up ways for the involvement of isothermal phase transitions in the regulation of biological processes.

Neural Mechanisms and Children's Intellectual Development: Multiple Impacts of Environmental Factors.

PubMed

Takeuchi, Hikaru; Kawashima, Ryuta

2016-12-01

Human psychometric intelligence can predict a number of important social and academic outcomes. Substantial parts of the variances of human intelligence and the brain volume supporting those abilities are explained by environmental factors, and during childhood, human brains have higher plasticity and also 60% of variance of intelligence that is explained by environmental factors. Here, we review the representative environmental factors known to affect human intellectual development during each developmental stage. We describe what is (and what is not) being investigated to determine how these factors affect human brain development through analyses of volumetrical and cortical structures. In conclusion, environmental factors that affect children's intellectual development lead to three patterns of brain structural change. The first is global change in the brain structure, observed more often in the earlier phase of development. The second is structural changes concentrated in the medial prefrontal and adjacent areas and medial temporal areas, which are likely to be induced by stress in many cases. The third is sporadic region-specific change, likely to be primarily caused by use-dependent plasticity of the areas that is often observed in the later phase of development. These changes may underlie the alterations in children's intellectual development that is induced by environmental factors. © The Author(s) 2015.

Passive temperature control based on a phase change metasurface.

PubMed

Wu, Sheng-Rui; Lai, Kuan-Lin; Wang, Chih-Ming

2018-05-16

In this paper, a tunable mid-infrared metasurface based on VO 2 phase change material is proposed for temperature control. The proposed structure consisting of a VO 2 /SiO 2 /VO 2 cavity supports a thermally switchable Fabry-Perot-like resonance mode at the transparency window of the atmosphere. Theoretically, the radiative cooling power density of the proposed metasurface can be switched to four-fold as the device temperature is below/above the phase change temperature of VO 2 . Besides radiative cooling, a passive temperature control application based on this huge cooling power switching ability is theoretically demonstrated. We believe the proposed device can be applied for small radiative cooling and temperature control applications.

MICRO- AND NANOSCALE MEASUREMENT METHODS FOR PHASE CHANGE HEAT TRANSFER ON PLANAR AND STRUCTURED SURFACES

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

Buongiorno, J; Cahill, DG; Hidrovo, CH

2014-07-23

In this opinion piece, we discuss recent advances in experimental methods for characterizing phase change heat transfer. We begin with a survey of techniques for high-resolution measurements of temperature and heat flux at the solid surface and in the working fluid. Next, we focus on diagnostic tools for boiling heat transfer and describe techniques for visualizing the temperature and velocity fields, as well as measurements at the single bubble level. Finally, we discuss techniques to probe the kinetics of vapor formation within a few molecular layers of the interface. We conclude with our outlook for future progress in experimental methodsmore » for phase change heat transfer.« less

[Effect of heat treatment on the structure of a Cu-Zn-Al-Ni system dental alloy].

PubMed

Guastaldi, A C; Adorno, A T; Beatrice, C R; Mondelli, J; Ishikiriama, A; Lacefield, W

1990-01-01

This article characterizes the structural phases present in the copper-based metallic alloy system "Cu-Zn-Al-Ni" developed for dental use, and relates those phases to other properties. The characterization was obtained after casting (using the lost wax process), and after heat treatment. In order to obtain better corrosion resistance by changing the microstructure, the castings were submitted to 30, 45 and 60 minutes of heat treatment at the following temperatures: 750 degrees C, 800 degrees C, and 850 degrees C. The various phases were analyzed using X-ray diffraction and scanning electron microscopy (SEM). The results after heat treatment showed a phase (probably Cu3Al), that could be responsible for the improvement in the alloy's resistance to corrosion as compared to the as-cast structure.

Modulation of Small-scale Turbulence Structure by Large-scale Motions in the Absence of Direct Energy Transfer.

NASA Astrophysics Data System (ADS)

Brasseur, James G.; Juneja, Anurag

1996-11-01

Previous DNS studies indicate that small-scale structure can be directly altered through ``distant'' dynamical interactions by energetic forcing of the large scales. To remove the possibility of stimulating energy transfer between the large- and small-scale motions in these long-range interactions, we here perturb the large scale structure without altering its energy content by suddenly altering only the phases of large-scale Fourier modes. Scale-dependent changes in turbulence structure appear as a non zero difference field between two simulations from identical initial conditions of isotropic decaying turbulence, one perturbed and one unperturbed. We find that the large-scale phase perturbations leave the evolution of the energy spectrum virtually unchanged relative to the unperturbed turbulence. The difference field, on the other hand, is strongly affected by the perturbation. Most importantly, the time scale τ characterizing the change in in turbulence structure at spatial scale r shortly after initiating a change in large-scale structure decreases with decreasing turbulence scale r. Thus, structural information is transferred directly from the large- to the smallest-scale motions in the absence of direct energy transfer---a long-range effect which cannot be explained by a linear mechanism such as rapid distortion theory. * Supported by ARO grant DAAL03-92-G-0117

Initial dissolution kinetics of cocrystal of carbamazepine with nicotinamide.

PubMed

Hattori, Yusuke; Sato, Maiko; Otsuka, Makoto

2015-11-01

Objectives of this study are investigating the initial dissolution kinetics of the cocrystal of carbamazepine (CBZ) with nicotinamide (NIC) and understanding its initial dissolution process. Cocrystal solids of CBZ with NIC were prepared by co-milling and solvent evaporation methods. The formation of cocrystal solid was verified via X-ray diffraction measurement. Dissolution tests of the solids were performed using an original flow cell and ultraviolet-visible spectroscopic detector. The spectra monitored in situ were analyzed to determine the dissolved compounds separately using the classical least squares regression method. The initial dissolution profiles were interpreted using simultaneous model of dissolution and phase changes. In the initial dissolution, CBZ in the cocrystal structure dissolved in water and it was suggested that CBZ reached a metastable intermediate state simultaneously with dissolution. The cocrystal solid prepared by solvent evaporation provided a higher rate constant of the phase change than that prepared by co-milling. Our results thus support the use of evaporation as the method of choice to produce ordered cocrystal structures. We suggest that CBZ forms dihydrate during the dissolution process; however, during the initial phase of dissolution, CBZ changes to a metastable intermediate phase. © 2015 Royal Pharmaceutical Society.

Tracking the Remodeling of SNOMED CT's Bacterial Infectious Diseases.

PubMed

Ochs, Christopher; Case, James T; Perl, Yehoshua

2016-01-01

SNOMED CT's content undergoes many changes from one release to the next. Over the last year SNOMED CT's Bacterial infectious disease subhierarchy has undergone significant editing to bring consistent modeling to its concepts. In this paper we analyze the stated and inferred structural modifications that affected the Bacterial infectious disease subhierarchy between the Jan 2015 and Jan 2016 SNOMED CT releases using a two-phased approach. First, we introduce a methodology for creating a human readable list of changes. Next, we utilize partial-area taxonomies, which are compact summaries of SNOMED CT's content and structure, to identify the "big picture" changes that occurred in the subhierarchy. We illustrate how partial-area taxonomies can be used to help identify groups of concepts that were affected by these editing operations and the nature of these changes. Modeling issues identified using our two-phase methodology are discussed.

Structural properties of zirconia - in-situ high temperature XRD characterization

NASA Astrophysics Data System (ADS)

Kurpaska, Lukasz

2018-07-01

In this work, the effect of high temperature on structural properties of pure zirconium have been investigated. In-situ X-ray diffraction analysis of the oxide layer formed at temperature window 25-600 °C on pure zirconium were performed. Conducted experiment aimed at investigation of the zirconia phases developed on surface of the metallic substrate. Based on the conducted studies, possible stress state (during heating, continuous oxidation and cooling), cell parameters and HWHM factor were analyzed. A tetragonal and monoclinic phases peak shifts and intensities change were observed, suggesting that different phases react in different way upon temperature effect.

The effects of nanostructures on the mechanical and tribological properties of TiO2 nanotubes

NASA Astrophysics Data System (ADS)

Yoon, Yeoungchin; Park, Jeongwon

2018-04-01

TiO2 nanotubes were prepared by anodization on Ti substrates with a diameter variation of 30-100 nm, and the structure of the nanotubes were studied using x-ray diffraction and Raman spectroscopy, which confirmed the structure changes from the anatase phase to the rutile phase of TiO2 at a diameter below 50 nm. The tribological behaviors of TiO2 nanotubes were investigated with different diameters. The effectiveness of the rutile phase and the diameter size enhanced the frictional performance of TiO2 nanotubes.

Real-space study of the optical absorption in alternative phases of silicon

NASA Astrophysics Data System (ADS)

Ong, Chin Shen; Coh, Sinisa; Cohen, Marvin L.; Louie, Steven G.

2017-12-01

We introduce a real-space approach to understand the relationship between optical absorption and crystal structure. We apply this approach to alternative phases of silicon, with a focus on the Si20 crystal phase as a case study. We find that about 83% of the changes in the calculated low-energy absorption in Si20 as compared to Si in the diamond structure can be attributed to reducing the differences between the on-site energies of the bonding and antibonding orbitals as well as increasing the hopping integrals for specific Si-Si bonds.

The effects of nanostructures on the mechanical and tribological properties of TiO2 nanotubes.

PubMed

Yoon, Yeoungchin; Park, Jeongwon

2018-04-20

TiO 2 nanotubes were prepared by anodization on Ti substrates with a diameter variation of 30-100 nm, and the structure of the nanotubes were studied using x-ray diffraction and Raman spectroscopy, which confirmed the structure changes from the anatase phase to the rutile phase of TiO 2 at a diameter below 50 nm. The tribological behaviors of TiO 2 nanotubes were investigated with different diameters. The effectiveness of the rutile phase and the diameter size enhanced the frictional performance of TiO 2 nanotubes.

Tricritical wings and modulated magnetic phases in LaCrGe 3 under pressure

DOE PAGES

Kaluarachchi, Udhara S.; Bud’ko, Sergey L.; Canfield, Paul C.; ...

2017-09-15

Experimental and theoretical investigations on itinerant ferromagnetic systems under pressure have shown that ferromagnetic quantum criticality is avoided either by a change of the transition order, becoming of the first order at a tricritical point, or by the appearance of modulated magnetic phases. In the first case, the application of a magnetic field reveals a wing-structure phase diagram as seen in itinerant ferromagnets such as ZrZn 2 and UGe 2. Secondly, no tricritical wings have been observed so far. Here, we report on the discovery of wing-structure as well as the appearance of modulated magnetic phases in the temperature-pressure-magnetic fieldmore » phase diagram of LaCrGe 3. Our investigation of LaCrGe 3 reveals a double-wing structure indicating strong similarities with ZrZn 2 and UGe 2. Unlike these simpler systems, LaCrGe 3 also shows modulated magnetic phases similar to CeRuPO. Our finding provides an example of an additional possibility for the phase diagram of metallic quantum ferromagnets.« less

Phase Change Activation and Characterization of Spray-Deposited Poly(vinylidene) Fluoride Piezoelectric Thin Films

NASA Astrophysics Data System (ADS)

Riosbaas, Miranda Tiffany

Structural safety and integrity continues to be an issue of utmost concern in our world today. Existing infrastructures in civil, commercial, and military applications are beginning to see issues associated with age and environmental conditions. In addition, new materials are being put to service that are not yet fully characterized and understood when it comes to long term behavior. In order to assess the structural health of both old and new materials, it is necessary to implement a technique for monitoring wear and tear. Current methods that are being used today typically depend on visual inspection techniques or handheld instruments. These methods are not always ideal for large structures as they become very tedious leading to a substantial amount of both time and money spent. More recently, composite materials have been introduced into applications that can benefit from high strength-to-weight ratio materials. However, the use of more complex materials (such as composites) leads to a high demand of structural health monitoring techniques, since the damage is often internal and not visible to the naked eye. The work performed in this thesis examines the methods that can be used for phase change activation and characterization of sprayable poly(vinylidene) fluoride (PVDF) thin films in order to exploit their piezoelectric characteristics for sensing applications. PVDF is widely accepted to exist in four phases: alpha, beta, gamma, and delta. Alpha phase PVDF is produced directly from the melt and exhibits no piezoelectric properties. The activation or transition from α phase to some combination of beta and/or gamma phase PVDF leads to a polarizable piezoelectric thin film to be used in sensing applications. The work herein presents the methods used to activate phase change in PVDF, such as mechanical stretching, annealing, and chemical composition, to be able to implement PVDF as an impact detection sensor. The results and analysis provided in this thesis will present the possibilities of spray-deposited PVDF thin films in both small-scale and large-scale sensing applications that can be applied to both simple and complex geometries.

Suppression of contrast-related artefacts in phase-measuring structured light techniques

NASA Astrophysics Data System (ADS)

Burke, Jan; Zhong, Liang

2017-06-01

Optical metrology using phase measurements has benefited significantly from the introduction of phase-shifting methods, first in interferometry, then also in fringe projection and fringe reflection. As opposed to interferometry, the latter two techniques generally use a spatiotemporal phase-shifting approach: A sequence of fringe patterns with varying spacing is used, and a phase map of each is generated by temporal phase shifting, to allow unique assignments of projector or screen pixels to camera pixels. One ubiquitous problem with phase-shifting structured-light techniques is that phase artefacts appear near regions of the image where the modulation amplitude of the projected or reflected fringes changes abruptly, e.g. near dirt/dust particles on the surface in deflectometry or bright-dark object colour transitions in fringe projection. Near the bright-dark boundaries, responses in the phase maps appear that are not plausible as actual surface features. The phenomenon has been known for a long time but is usually ignored because it does not compromise the overall reliability of results. In deflectometry, however, often the objective is to find and classify small defects, and of course it is then important to distinguish between bogus phase responses caused by fringe modulation changes, and actual surface defects. We present, for what we believe is the first time, an analytical derivation of the error terms, study the parameters influencing the phase artefacts (in particular the fringe period), and suggest some simple algorithms to minimise them.

Ferromagnetic quantum criticality: New aspects from the phase diagram of LaCrGe3

NASA Astrophysics Data System (ADS)

Taufour, Valentin; Kaluarachchi, Udhara S.; Bud'ko, Sergey L.; Canfield, Paul C.

2018-05-01

Recent theoretical and experimental studies have shown that ferromagnetic quantum criticality is always avoided in clean systems. Two possibilities have been identified. In the first scenario, the ferromagnetic transition becomes of the first order at a tricritical point before being suppressed. A wing structure phase diagram is observed indicating the possibility of a new type of quantum critical point under magnetic field. In a second scenario, a transition to a modulated magnetic phase occurs. Our recent studies on the compound LaCrGe3 illustrate a third scenario where not only a new magnetic phase occurs, but also a change of order of the transition at a tricritical point leading to a wing-structure phase diagram. Careful experimental study of the phase diagram near the tricritical point also illustrates new rules near this type of point.

Using chaotic forcing to detect damage in a structure

USGS Publications Warehouse

Moniz, L.; Nichols, J.; Trickey, S.; Seaver, M.; Pecora, D.; Pecora, L.

2005-01-01

In this work we develop a numerical test for Holder continuity and apply it and another test for continuity to the difficult problem of detecting damage in structures. We subject a thin metal plate with incremental damage to the plate changes, its filtering properties, and therefore the phase space trajectories of the response chaotic excitation of various bandwidths. Damage to the plate changes its filtering properties and therefore the phase space of the response. Because the data are multivariate (the plate is instrumented with multiple sensors) we use a singular value decomposition of the set of the output time series to reduce the embedding dimension of the response time series. We use two geometric tests to compare an attractor reconstructed from data from an undamaged structure to that reconstructed from data from a damaged structure. These two tests translate to testing for both generalized and differentiable synchronization between responses. We show loss of synchronization of responses with damage to the structure. ?? 2005 American Institute of Physics.

Using chaotic forcing to detect damage in a structure.

USGS Publications Warehouse

Moniz, L.; Nichols, J.; Trickey, S.; Seaver, M.; Pecora, D.; Pecora, L.

2005-01-01

In this work we develop a numerical test for Holder continuity and apply it and another test for continuity to the difficult problem of detecting damage in structures. We subject a thin metal plate with incremental damage to the plate changes, its filtering properties, and therefore the phase space trajectories of the response chaotic excitation of various bandwidths. Damage to the plate changes its filtering properties and therefore the phase space of the response. Because the data are multivariate (the plate is instrumented with multiple sensors) we use a singular value decomposition of the set of the output time series to reduce the embedding dimension of the response time series. We use two geometric tests to compare an attractor reconstructed from data from an undamaged structure to that reconstructed from data from a damaged structure. These two tests translate to testing for both generalized and differentiable synchronization between responses. We show loss of synchronization of responses with damage to the structure.

Water Hydrogen-Bonding Network Structure and Dynamics at Phospholipid Multibilayer Surface: Femtosecond Mid-IR Pump-Probe Spectroscopy.

PubMed

Kundu, Achintya; Błasiak, Bartosz; Lim, Joon-Hyung; Kwak, Kyungwon; Cho, Minhaeng

2016-03-03

The water hydrogen-bonding network at a lipid bilayer surface is crucial to understanding membrane structures and its functional activities. With a phospholipid multibilayer mimicking a biological membrane, we study the temperature dependence of water hydrogen-bonding structure, distribution, and dynamics at a lipid multibilayer surface using femtosecond mid-IR pump-probe spectroscopy. We observe two distinguished vibrational lifetime components. The fast component (0.6 ps) is associated with water interacting with a phosphate part, whereas the slow component (1.9 ps) is with bulk-like choline-associated water. With increasing temperature, the vibrational lifetime of phosphate-associated water remains constant though its relative fraction dramatically increases. The OD stretch vibrational lifetime of choline-bound water slows down in a sigmoidal fashion with respect to temperature, indicating a noticeable change of the water environment upon the phase transition. The water structure and dynamics are thus shown to be in quantitative correlation with the structural change of liquid multibilayer upon the gel-to-liquid crystal phase transition.

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.

Ultra-fine grained microstructure of metastable beta Ti-15Mo alloy and its effects on the phase transformations

NASA Astrophysics Data System (ADS)

Václavová, K.; Stráský, J.; Zháňal, P.; Veselý, J.; Polyakova, V.; Semenova, I.; Janeček, M.

2017-05-01

Processing of metastable titanium alloys by severe plastic deformation provides an opportunity to achieve exceptional grain refinement, to enhance the strength and to affect phase transformations occurring during thermal treatment. The main aim of this study is to investigate the microstructure of ultra-fine grained (UFG) material and effect of microstructural changes on phase transformations in metastable β-Ti alloy Ti-15Mo. Metastable β-Ti alloys are currently the most studied Ti-based materials with prospective use in medicine. Ti-15Mo alloy after solution treatment contains metastable β-phase. Metastable ω-phase and stable α-phase particles are formed upon annealing,. Solution treated Ti-15Mo alloy was deformed by high pressure torsion (HPT) at room temperature. Severely deformed structure after HPT with grain size of ~200 nm was studied by transmission electron microscopy. In-situ electrical resistance measurements showed significant changes in undergoing phase transformations when compared to coarse-grained (CG) material. Scanning electron microscopy revealed heterogeneous precipitation of α-particles at grain boundaries (GB). Due to the high density of GBs in UFG structure, these precipitates are very fine and equiaxed. The study demonstrates that SPD is capable of enhancing mechanical properties due to grain refinement and via affecting precipitation processes in metastable β-Ti alloys.

Monitoring a Silent Phase Transition in CH 3NH 3PbI 3 Solar Cells via Operando X-ray Diffraction

DOE PAGES

Schelhas, Laura T.; Christians, Jeffrey A.; Berry, Joseph J.; ...

2016-10-13

The relatively modest temperature of the tetragonal-to-cubic phase transition in CH 3NH 3PbI 3 perovskite is likely to occur during real world operation of CH 3NH 3PbI 3 solar cells. In this work, we simultaneously monitor the structural phase transition of the active layer along with solar cell performance as a function of the device operating temperature. The tetragonal to cubic phase transition is observed in the working device to occur reversibly at temperatures between 60.5 and 65.4 degrees C. In these operando measurements, no discontinuity in the device performance is observed, indicating electronic behavior that is insensitive to themore » structural phase transition. Here, this decoupling of device performance from the change in long-range order across the phase transition suggests that the optoelectronic properties are primarily determined by the local structure in CH 3NH 3PbI 3. That is, while the average crystal structure as probed by X-ray diffraction shows a transition from tetragonal to cubic, the local structure generally remains well characterized by uncorrelated, dynamic octahedral rotations that order at elevated temperatures but are unchanged locally.« less

Transformation Paths from Cubic to Low-Symmetry Structures in Heusler Ni2MnGa Compound.

PubMed

Zelený, Martin; Straka, Ladislav; Sozinov, Alexei; Heczko, Oleg

2018-05-08

In order to explain the formation of low-temperature phases in stoichiometric Ni 2 MnGa magnetic shape memory alloy, we investigate the phase transformation paths from cubic austenite with Heusler structure to low-symmetry martensitic structures. We used ab initio calculations combined with the generalized solid state nudged elastic band method to determine the minimum energy path and corresponding changes in crystal lattice. The four-, five-, and seven-layered modulated phases of martensite (4O, 10M, and 14M) are built as the relaxed nanotwinned non-modulated (NM) phase. Despite having a total energy larger than the other martensitic phases, the 10M phase will spontaneously form at 0 K, because there is no energy barrier on the path and the energy decreases with a large negative slope. Moreover, a similar negative slope in the beginning of path is found also for the transformation to the 6M premartensite, which appears as a local minimum on the path leading further to 10M martensite. Transformation paths to other structures exhibit more or less significant barriers in the beginning hindering such a transformation from austenite. These findings correspond to experiment and demonstrates that the kinetics of the transformation is decisive for the selection of the particular low-symmetry structure.

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

Monitoring a Silent Phase Transition in CH 3NH 3PbI 3 Solar Cells via Operando X-ray Diffraction

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

Schelhas, Laura T.; Christians, Jeffrey A.; Berry, Joseph J.

The relatively modest temperature of the tetragonal-to-cubic phase transition in CH 3NH 3PbI 3 perovskite is likely to occur during real world operation of CH 3NH 3PbI 3 solar cells. In this work, we simultaneously monitor the structural phase transition of the active layer along with solar cell performance as a function of the device operating temperature. The tetragonal to cubic phase transition is observed in the working device to occur reversibly at temperatures between 60.5 and 65.4 degrees C. In these operando measurements, no discontinuity in the device performance is observed, indicating electronic behavior that is insensitive to themore » structural phase transition. Here, this decoupling of device performance from the change in long-range order across the phase transition suggests that the optoelectronic properties are primarily determined by the local structure in CH 3NH 3PbI 3. That is, while the average crystal structure as probed by X-ray diffraction shows a transition from tetragonal to cubic, the local structure generally remains well characterized by uncorrelated, dynamic octahedral rotations that order at elevated temperatures but are unchanged locally.« less

High pressure phase transitions in the rare earth metal erbium to 151 GPa.

PubMed

Samudrala, Gopi K; Thomas, Sarah A; Montgomery, Jeffrey M; Vohra, Yogesh K

2011-08-10

High pressure x-ray diffraction studies have been performed on the heavy rare earth metal erbium (Er) in a diamond anvil cell at room temperature to a pressure of 151 GPa and Er has been compressed to 40% of its initial volume. The rare earth crystal structure sequence hcp → Sm type → dhcp → distorted fcc (hcp: hexagonal close packed; fcc: face centered cubic; dhcp: double hcp) is observed in Er below 58 GPa. We have carried out Rietveld refinement of crystal structures in the pressure range between 58 GPa and 151 GPa. We have examined various crystal structures that have been proposed for the distorted fcc (dfcc) phase and the post-dfcc phase in rare earth metals. We find that the hexagonal hR 24 structure is the best fit between 58 and 118 GPa. Above 118 GPa, a structural transformation from hR 24 phase to a monoclinic C 2/m phase is observed with a volume change of - 1.9%. We have also established a clear trend for the pressure at which a post-dfcc phase is formed in rare earth metals and show that there is a monotonic increase in this pressure with the filling of 4f shell.

High pressure phase transitions in the rare earth metal erbium to 151 GPa

NASA Astrophysics Data System (ADS)

Samudrala, Gopi K.; Thomas, Sarah A.; Montgomery, Jeffrey M.; Vohra, Yogesh K.

2011-08-01

High pressure x-ray diffraction studies have been performed on the heavy rare earth metal erbium (Er) in a diamond anvil cell at room temperature to a pressure of 151 GPa and Er has been compressed to 40% of its initial volume. The rare earth crystal structure sequence {hcp} \\to {Sm}~ {type} \\to {dhcp} \\to {distorted} fcc (hcp: hexagonal close packed; fcc: face centered cubic; dhcp: double hcp) is observed in Er below 58 GPa. We have carried out Rietveld refinement of crystal structures in the pressure range between 58 GPa and 151 GPa. We have examined various crystal structures that have been proposed for the distorted fcc (dfcc) phase and the post-dfcc phase in rare earth metals. We find that the hexagonal hR 24 structure is the best fit between 58 and 118 GPa. Above 118 GPa, a structural transformation from hR 24 phase to a monoclinic C 2/m phase is observed with a volume change of - 1.9%. We have also established a clear trend for the pressure at which a post-dfcc phase is formed in rare earth metals and show that there is a monotonic increase in this pressure with the filling of 4f shell.

Monoclinic nanodomains in morphotropic phase boundary Pb(Mg{sub 1/3}Nb{sub 2/3})O{sub 3}–PbTiO{sub 3}

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

Sato, Y., E-mail: y-sato@sigma.t.u-tokyo.ac.jp; Hirayama, T.; Ikuhara, Y.

2014-02-24

Crystalline structure is a fundamental characteristic of many materials, and drastic changes in properties may accompany crystal phase transitions. A prominent example of this is the morphotropic phase boundary of (Pb(Mg{sub 1/3}Nb{sub 2/3})O{sub 3}-PbTiO{sub 3}) single crystal, a region that exhibits a high piezoelectric effect. Although the highest piezoelectricity is often attributed to a monoclinic crystal phase, formation of ferroelectric nanodomains (NDs) complicates understanding of this crystal structure. In this Letter, we report dedicated transmission electron microscopy and electron diffraction analysis to understand the crystal structure at the ND level. Splitting of diffraction spots, caused by very small lattice distortionmore » in the NDs, is important to understanding crystal structure and has been unambiguously observed. The results can be explained by monoclinic phase NDs. Combining these results with our previous findings on ND dynamics [Sato et al. Phys. Rev. Lett. 107, 187601 (2011)], monoclinic NDs can potentially make a considerable contribution to the piezoelectricity in these materials.« less

Role of mechanical stress in the resistance drift of Ge2Sb2Te5 films and phase change memories

NASA Astrophysics Data System (ADS)

Rizzi, M.; Spessot, A.; Fantini, P.; Ielmini, D.

2011-11-01

In a phase change memory (PCM), the device resistance increases slowly with time after the formation of the amorphous phase, thus affecting the stability of stored data. This work investigates the resistance drift in thin films of amorphous Ge2Sb2Te5 and in PCMs, demonstrating a common kinetic of drift in stressed/unstressed films and in the nanometer-size active volume of a PCM with different stress levels developed via stressor layers. It is concluded that stress is not the root cause of PCM drift, which is instead attributed to intrinsic structural relaxation due to the disordered, metastable nature of the amorphous chalcogenide phase.

Structural transformations in Ge{sub 2}Sb{sub 2}Te{sub 5} under high pressure and temperature

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

Mio, A. M.; Privitera, S., E-mail: stefania.privitera@imm.cnr.it; D'Arrigo, G.

2015-08-14

The structural transformations occurring in Ge{sub 2}Sb{sub 2}Te{sub 5} films heated at temperature up to 400 °C, and under hydrostatic pressure up to 12 GPa, have been investigated through in-situ X ray diffraction measurements. The adopted experimental conditions are close to those experienced by the phase change material during the SET (crystallization)/RESET (amorphization) processes in a nonvolatile memory device. The compression enhances the thermal stability of the amorphous phase, which remains stable up to 180 °C at 8 GPa and to 230 °C at 12 GPa. The structure of the crystalline phases is also modified, with the formation of a CsCl-type structure instead of rock-salt andmore » of a GeS-type structure at the temperature at which usually the trigonal stable phase is formed. Overall, the stability of the stable phase appears to be more affected by the compression. We argue that the presence of weak bonds associated to the van der Waals gaps is a determining factor for the observed reduced stability.« less

The Effect of Heat Treatment on the Sensitized Corrosion of the 5383-H116 Al-Mg Alloy

PubMed Central

Lin, Ying-Kai; Wang, Shing-Hai; Chen, Ren-Yu; Hsieh, Tso-Sheng; Tsai, Liren; Chiang, Chia-Chin

2017-01-01

In this study, the effects of heat treatment and sensitized corrosion on the 5383-H116 Al-Mg alloy were investigated for temperatures ranging from 100 to 450 °C. The results show that the heat treatment temperature is the main factor that causes changes to the microstructure and mechanical strength of the 5383-H116 Al-Mg alloy, inducing β-phase (Al3Mg2) precipitation in the form of a continuous layer along the grain boundaries. Intergranular corrosion was caused by the β-phase of the grain boundary precipitation, and the corrosion susceptibility of the recrystallized structure was significantly higher than the corrosion susceptibility of the recovered structure. According to the conductivity values detected, β-phase precipitation can enhance the 5383-H116 Al-Mg alloy conductivity, with the response due to structural dislocation density being higher than that due to the recrystallized structure. As such, the β-phase precipitation after sensitization is more significant than the β-phase precipitation prior to the sensitization, such that after sensitization, the conductivity rises to a significantly higher level than that exhibited by the recrystallization structure. PMID:28772635

Ab initio phasing by molecular averaging in real space with new criteria: application to structure determination of a betanodavirus.

PubMed

Yoshimura, Masato; Chen, Nai Chi; Guan, Hong Hsiang; Chuankhayan, Phimonphan; Lin, Chien Chih; Nakagawa, Atsushi; Chen, Chun Jung

2016-07-01

Molecular averaging, including noncrystallographic symmetry (NCS) averaging, is a powerful method for ab initio phase determination and phase improvement. Applications of the cross-crystal averaging (CCA) method have been shown to be effective for phase improvement after initial phasing by molecular replacement, isomorphous replacement, anomalous dispersion or combinations of these methods. Here, a two-step process for phase determination in the X-ray structural analysis of a new coat protein from a betanodavirus, Grouper nervous necrosis virus, is described in detail. The first step is ab initio structure determination of the T = 3 icosahedral virus-like particle using NCS averaging (NCSA). The second step involves structure determination of the protrusion domain of the viral molecule using cross-crystal averaging. In this method, molecular averaging and solvent flattening constrain the electron density in real space. To quantify these constraints, a new, simple and general indicator, free fraction (ff), is introduced, where ff is defined as the ratio of the volume of the electron density that is freely changed to the total volume of the crystal unit cell. This indicator is useful and effective to evaluate the strengths of both NCSA and CCA. Under the condition that a mask (envelope) covers the target molecule well, an ff value of less than 0.1, as a new rule of thumb, gives sufficient phasing power for the successful construction of new structures.

Protein Denaturation on p-T Axes--Thermodynamics and Analysis.

PubMed

Smeller, László

2015-01-01

Proteins are essential players in the vast majority of molecular level life processes. Since their structure is in most cases substantial for their correct function, study of their structural changes attracted great interest in the past decades. The three dimensional structure of proteins is influenced by several factors including temperature, pH, presence of chaotropic and cosmotropic agents, or presence of denaturants. Although pressure is an equally important thermodynamic parameter as temperature, pressure studies are considerably less frequent in the literature, probably due to the technical difficulties associated to the pressure studies. Although the first steps in the high-pressure protein study have been done 100 years ago with Bridgman's ground breaking work, the field was silent until the modern spectroscopic techniques allowed the characterization of the protein structural changes, while the protein was under pressure. Recently a number of proteins were studied under pressure, and complete pressure-temperature phase diagrams were determined for several of them. This review summarizes the thermodynamic background of the typical elliptic p-T phase diagram, its limitations and the possible reasons for deviations of the experimental diagrams from the theoretical one. Finally we show some examples of experimentally determined pressure-temperature phase diagrams.

Electronic structure of HxVO2 probed with in-situ spectroscopic ellipsometry

NASA Astrophysics Data System (ADS)

Kim, So Yeun; Sandilands, Luke J.; Kang, Taedong; Son, Jaeseok; Sohn, C. H.; Yoon, Hyojin; Son, Junwoo; Moon, S. J.; Noh, T. W.

Vanadium dioxide (VO2) undergoes a metal-to-insulator transition (MIT) near 340K. Despite extensive studies on this material, the role of electron-electron correlation and electron-lattice interactions in driving this MIT is still under debate. Recently, it was demonstrated that hydrogen can be reversibly absorbed into VO2 thin film without destroying the lattice framework. This H-doping allows systematic control of the electron density and lattice structure which in turn leads to a insulator (VO2) - metal (HxVO2) - insulator (HVO2) phase modulation. To better understand the phase modulation of HxVO2, we used in-situ spectroscopic ellipsometry to monitor the electronic structure during the hydrogenization process, i.e. we measured the optical conductivity of HxVO2 while varying x. Starting in the high temperature rutile metallic phase of VO2, we observed a large change in the electronic structure upon annealing in H gas at 370K: the low energy conductivity is continuously suppressed, consistent with reported DC resistivity data, while the conductivity peaks at high energy show strong changes in energy and spectral weight. The implications of our results for the MIT in HxVO2 will be discussed.

Nanocrystals in compression: unexpected structural phase transition and amorphization due to surface impurities.

PubMed

Liu, Gang; Kong, Lingping; Yan, Jinyuan; Liu, Zhenxian; Zhang, Hengzhong; Lei, Pei; Xu, Tao; Mao, Ho-Kwang; Chen, Bin

2016-06-09

We report an unprecedented surface doping-driven anomaly in the compression behaviors of nanocrystals demonstrating that the change of surface chemistry can lead to an interior bulk structure change in nanoparticles. In the synchrotron-based X-ray diffraction experiments, titania nanocrystals with low concentration yttrium dopants at the surface are found to be less compressible than undoped titania nanocrystals. More surprisingly, an unexpected TiO2(ii) phase (α-PbO2 type) is induced and obvious anisotropy is observed in the compression of yttrium-doped TiO2, in sharp contrast to the compression behavior of undoped TiO2. In addition, the undoped brookite nanocrystals remain with the same structure up to 30 GPa, whereas the yttrium-doped brookite amorphizes above 20 GPa. The abnormal structural evolution observed in yttrium-doped TiO2 does not agree with the reported phase stability of nano titania polymorphs, thus suggesting that the physical properties of the interior of nanocrystals can be controlled by the surface, providing an unconventional and new degree of freedom in search for nanocrystals with novel tunable properties that can trigger applications in multiple areas of industry and provoke more related basic science research.

Element-resolved atomic structure imaging of rocksalt Ge{sub 2}Sb{sub 2}Te{sub 5} phase-change material

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

Zhang, Bin; Chen, Yongjin; Han, Xiaodong, E-mail: wzhang0@mail.xjtu.edu.cn, E-mail: ema@jhu.edu, E-mail: xdhan@bjut.edu.cn

Disorder-induced electron localization and metal-insulator transitions (MITs) have been a very active research field starting from the seminal paper by Anderson half a century ago. However, pure Anderson insulators are very difficult to identify due to ubiquitous electron-correlation effects. Recently, an MIT has been observed in electrical transport measurements on the crystalline state of phase-change GeSbTe compounds, which appears to be exclusively disorder driven. Subsequent density functional theory simulations have identified vacancy disorder to localize electrons at the Fermi level. Here, we report a direct atomic scale chemical identification experiment on the rocksalt structure obtained upon crystallization of amorphous Ge{submore » 2}Sb{sub 2}Te{sub 5}. Our results confirm the two-sublattice structure resolving the distribution of chemical species and demonstrate the existence of atomic disorder on the Ge/Sb/vacancy sublattice. Moreover, we identify a gradual vacancy ordering process upon further annealing. These findings not only provide a structural underpinning of the observed Anderson localization but also have implications for the development of novel multi-level data storage within the crystalline phases.« less

An infrared spectroscopic study of the structural phase transition in the perovskite-type layer compound [ n-C 16H 33NH 3] 2CoCl 4

NASA Astrophysics Data System (ADS)

Ning, Guo; Guangfu, Zeng; Shiquan, Xi

1992-12-01

The solid-solid phase transitions in the perovskite-type layer compound [ n-C 16H 33NH 3] 2CoCl 4 have been studied by infrared spectroscopy. A new phase transition at 340 K was found by comparison with differential scanning calorimetry results. A temperature dependence study of the infrared spectra provides evidence of the occurrence of structural phase transitions related to the dynamics of the alkylammonium ions and hydrogen bonds. The main transition at 374 K corresponds to the conformational order-disorder change in the chain, which probably couples with reorientational motions of the NH 3 polar heads. GTG or GTG' defects appear in the high temperature disordered phase.

Mesoscale evolution of voids and microstructural changes in HMX-based explosives during heating through the β-δ phase transition

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

Willey, Trevor M., E-mail: willey1@llnl.gov; Lauderbach, Lisa; Gagliardi, Franco

HMX-based explosives LX-10 and PBX-9501 were heated through the β-δ phase transition. Ultra-small angle x-ray scattering (USAXS) and molecular diffraction were simultaneously recorded as the HMX was heated. Mesoscale voids and structure dramatically change promptly with the β-δ phase transition, rather than with other thermal effects. Also, x-ray induced damage, observed in the USAXS, occurs more readily at elevated temperatures; as such, the dose was reduced to mitigate this effect. Optical microscopy performed during a similar heating cycle gives an indication of changes on longer length scales, while x-ray microtomography, performed before and after heating, shows the character of extensivemore » microstructural damage resulting from the temperature cycle and solid-state phase transition.« less

Mesoscale evolution of voids and microstructural changes in HMX-based explosives during heating through the β-δ phase transition

DOE PAGES

Willey, Trevor M.; Lauderbach, Lisa; Gagliardi, Franco; ...

2015-08-07

HMX-based explosives LX-10 and PBX-9501 were heated through the β-δ phase transition. Ultra-small angle x-ray scattering (USAXS) and molecular diffraction were simultaneously recorded as the HMX was heated. Mesoscale voids and structure dramatically change promptly with the β-δ phase transition, rather than with other thermal effects. Also, x-ray induced damage, observed in the USAXS, occurs more readily at elevated temperatures; as such, the dose was reduced to mitigate this effect. Optical microscopy performed during a similar heating cycle gives an indication of changes on longer length scales, while x-ray microtomography, performed before and after heating, shows the character of extensivemore » microstructural damage resulting from the temperature cycle and solid-state phase transition.« less

Structural and immunohistochemical changes in the hepatic vascular system in compensated and decompensated stenosis of the pulmonary trunk.

PubMed

Novikov, Yu V; Shormanov, S V; Kulikov, S V

2012-01-01

Modeling of pulmonary trunk stenosis leads to an increase in hepatic vascular resistance because of veno-arterial and veno-venous reactions. During the compensation phase, bundles of intimal musculature and myoelastic sphincters appear in the arteries, while in the efferent veins hypertrophy of the muscle rolls is observed. The decompensation phase of stenosis is characterized by relaxation of hepatic vascular walls, reduction of the number of arteries with intimal muscles and sphincter structures, and atrophy of muscle rolls in hepatic veins. Sclerotic changes develop in the vascular bed. Failure of the compensatory reactions results in development of chronic hepatic venous plethora with typical morphological manifestations.

Ionic liquid/water mixtures: from hostility to conciliation.

PubMed

Kohno, Yuki; Ohno, Hiroyuki

2012-07-21

Water was originally inimical to ionic liquids (ILs) especially in the analysis of their detailed properties. Various data on the properties of ILs indicate that there are two ways to design functions of ionic liquids. The first is to change the structure of component ions, to provide "task-specific ILs". The second is to mix ILs with other components, such as other ILs, organic solvents or water. Mixing makes it easy to control the properties of the solution. In this strategy, water is now a very important partner. Below, we summarise our recent results on the properties of IL/water mixtures. Stable phase separation is an effective method in some separation processes. Conversely, a dynamic phase change between a homogeneous mixture and separation of phases is important in many fields. Analysis of the relation between phase behaviour and the hydration state of the component ions indicates that the pattern of phase separation is governed by the hydrophilicity of the ions. Sufficiently hydrophilic ions yielded ILs that are miscible with water, and hydrophobic ions gave stable phase separation with water. ILs composed of hydrophobic but hydrated ions undergo a dynamic phase change between a homogeneous mixture and separate phases according to temperature. ILs having more than seven water molecules per ion pair undergo this phase transition. These dynamic phase changes are considered, with some examples, and application is made to the separation of water-soluble proteins.

Grain boundary engineering to control the discontinuous precipitation in multicomponent U10Mo alloy

DOE PAGES

Devaraj, Arun; Kovarik, Libor; Kautz, Elizabeth; ...

2018-03-30

Here, we demonstrate here that locally stabilized structure and compositional segregation at grain boundaries in a complex multicomponent alloy can be modified using high temperature homogenization treatment to influence the kinetics of phase transformations initiating from grain boundaries during subsequent low temperature annealing. Using aberration-corrected scanning transmission electron microscopy and atom probe tomography of a model multicomponent metallic alloy —uranium-10 wt% molybdenum (U-10Mo) a nuclear fuel, that is highly relevant to worldwide nuclear non-proliferation efforts, we demonstrate the ability to change the structure and compositional segregation at grain boundary, which then controls the subsequent discontinuous precipitation kinetics during sub-eutectoid annealing.more » A change in grain boundary from one characterized by segregation of Mo and impurities at grain boundary to a phase boundary with a distinct U 2MoSi 2C wetting phase precipitates introducing Ni and Al rich interphase complexions caused a pronounced reduction in area fraction of subsequent discontinuous precipitation. The broader implication of this work is in highlighting the role of grain boundary structure and composition in metallic alloys on dictating the fate of grain boundary initiated phase transformations like discontinuous precipitation or cellular transformation. This work highlights a new pathway to tune the grain boundary structure and composition to tailor the final microstructure of multicomponent metallic alloys.« less

Grain boundary engineering to control the discontinuous precipitation in multicomponent U10Mo alloy

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

Devaraj, Arun; Kovarik, Libor; Kautz, Elizabeth

Here, we demonstrate here that locally stabilized structure and compositional segregation at grain boundaries in a complex multicomponent alloy can be modified using high temperature homogenization treatment to influence the kinetics of phase transformations initiating from grain boundaries during subsequent low temperature annealing. Using aberration-corrected scanning transmission electron microscopy and atom probe tomography of a model multicomponent metallic alloy —uranium-10 wt% molybdenum (U-10Mo) a nuclear fuel, that is highly relevant to worldwide nuclear non-proliferation efforts, we demonstrate the ability to change the structure and compositional segregation at grain boundary, which then controls the subsequent discontinuous precipitation kinetics during sub-eutectoid annealing.more » A change in grain boundary from one characterized by segregation of Mo and impurities at grain boundary to a phase boundary with a distinct U 2MoSi 2C wetting phase precipitates introducing Ni and Al rich interphase complexions caused a pronounced reduction in area fraction of subsequent discontinuous precipitation. The broader implication of this work is in highlighting the role of grain boundary structure and composition in metallic alloys on dictating the fate of grain boundary initiated phase transformations like discontinuous precipitation or cellular transformation. This work highlights a new pathway to tune the grain boundary structure and composition to tailor the final microstructure of multicomponent metallic alloys.« less

Investigation of electronic and local structural changes during lithium uptake and release of nano-crystalline NiFe2O4 by X-ray absorption spectroscopy

NASA Astrophysics Data System (ADS)

Zhou, Dong; Permien, Stefan; Rana, Jatinkumar; Krengel, Markus; Sun, Fu; Schumacher, Gerhard; Bensch, Wolfgang; Banhart, John

2017-02-01

Nano-crystalline NiFe2O4 particles were synthesized and used as active electrode material for a lithium ion battery that showed a high discharge capacity of 1534 mAh g-1 and charge capacity of 1170 mAh g-1 during the 1st cycle. X-ray absorption spectroscopy including XANES and EXAFS were used to investigate electronic and local structural changes of NiFe2O4 during the 1st lithiation and de-lithiation process. As lithium is inserted into the structure, tetrahedral site Fe3+ ions are reduced to Fe2+ and moved from tetrahedral sites to empty octahedral sites, while Ni2+ ions are unaffected. As a consequence, the matrix spinel structure collapses and transforms to an intermediate rock-salt monoxide phase. Meanwhile, the inserted Li is partially consumed by the formation of SEI and other side reactions during the conversion reaction. With further lithiation, the monoxide phase is reduced to highly disordered metallic Fe/Ni nanoparticles with a number of nearest neighbors of 6.0(8) and 8.1(4) for Fe and Ni, respectively. During subsequent de-lithiation, the metal particles are individually re-oxidized to Fe2O3 and NiO phases instead to the original NiFe2O4 spinel phase.

The Effect of Solution Thermal History on Chicken Egg White Lysozyme Nucleation

NASA Technical Reports Server (NTRS)

Burke, Michael W.; Judge, Russell A.; Pusey, Marc L.

2001-01-01

Proteins are highly flexible molecules and often exhibit defined conformational changes in response to changes in the ambient temperature. Chicken egg white lysozyme has been previously shown to undergo an apparent structural change when warmed above the tetragonal/orthorhombic phase transition temperature. This is reflected by a change in the habit of the tetragonal and orthorhombic crystals so formed. In this study, we show that possible conformational changes induced by heating are stable and apparently non-reversible by simple cooling. Exposure of protein solutions to temperatures above the phase change transition temperature, before combining with precipitant solution to begin crystallization, reduces final crystal numbers. Protein that is briefly warmed to 37 C, then cooled shows no sign of reversal to the unheated nucleation behavior even after storage for four weeks at 4 C. The change in nucleation behavior of tetragonal lysozyme crystals, attributed to a structural shift, occurs faster the greater the exposure to temperature above the equi-solubility point for the two phases. Heating for 2 hours at 48 C reduces crystal numbers by 20 fold in comparison to the same solution heated for the same time at 30 C. Thermal treatment of solutions is therefore a possible tool to reduce crystal numbers and increase crystal size. The effects of a protein's previous thermal history are now shown to be a potentially critical factor in subsequent macromolecule crystal nucleation and growth studies.

The Effect of Solution Thermal History on Chicken Egg White Lysozyme Nucleation

NASA Technical Reports Server (NTRS)

Burke, Michael W.; Judge, Russell A.; Pusey, Marc L.; Rose, M. Franklin (Technical Monitor)

2000-01-01

Proteins are highly flexible molecules and often exhibit defined conformational changes in response to changes in the ambient temperature. Chicken egg white lysozyme has been previously shown to undergo an apparent structural change when warmed above the tetragonal/orthorhombic phase transition temperature. This is reflected by a change in the habit of the tetragonal and orthorhombic crystals so formed. In this study we show that possible conformational changes induced by heating are stable and apparently non- reversible by simple cooling. Exposure of protein solutions to temperatures above the phase change transition temperature, before combining with precipitant solution to begin crystallization, reduces final crystal numbers. Protein that is briefly warmed to 37 C, then cooled shows no sign of reversal to the unheated nucleation behavior even after storage for 4 weeks at 4 C. The change in nucleation behavior of tetragonal lysozyme crystals, attributed to a structural shift, occurs faster the greater the exposure to temperature above the equi-solubility point for the two phases. Heating for 2 h at 48 C reduces crystal numbers by 20 fold in comparison to the same solution heated for the same time at 30 C. Thermal treatment of solutions is therefore a possible tool to reduce crystal numbers and increase crystal size. The effects of a protein's previous thermal history are now shown to be a potentially critical factor in subsequent macromolecule crystal nucleation and growth studies.

Gradient changes in structural condition of the B2 phase of NiTi surface layers after electron-beam treatments

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

Meisner, Ludmila L., E-mail: llm@ispms.tsc.ru, E-mail: egu@ispms.tsc.ru; Gudimova, Ekaterina Yu., E-mail: llm@ispms.tsc.ru, E-mail: egu@ispms.tsc.ru; Ostapenko, Marina G., E-mail: artifact@ispms.tsc.ru

2014-11-14

Structural conditions of the B2 phase of the Ti{sub 49.5}Ni{sub 50.5} alloy surface layers before and after electron-beam treatments (pulse duration τ = 150 μs, number of pulses n = 5, beam energy density E ≤ 20 J/cm{sup 2}) were studied by X-ray diffraction analysis. Analysis of the X-ray patterns demonstrates that surface layers modified by electron beam treatment contain phase with B2{sup surf} structure. It is revealed that the lattice parameter of the B2{sup surf} phase in the surface (modified) layer is also higher than the lattice parameter of the B2 phase in the underlying layer (a{sub B2} = 3.0159±0.0005). Themore » values of lattice parameter of phase B2{sup surf} amounted a{sub B2}{sup surf} = 3.0316±0.0005 Å and a{sub B2}{sup surf} = 3.0252±0.0005 Å, for the specimens after electron-beam treatment at E{sub 1} = 15 J/cm{sup 2} and E{sub 2} = 20 J/cm{sup 2}, respectively. Inflated lattice parameters a{sub B2}{sup surf} are associated with changes in the chemical composition and the presence of residual stresses in the surface region of the samples after electron-beam treatments.« less

A time-dependent order parameter for ultrafast photoinduced phase transitions.

PubMed

Beaud, P; Caviezel, A; Mariager, S O; Rettig, L; Ingold, G; Dornes, C; Huang, S-W; Johnson, J A; Radovic, M; Huber, T; Kubacka, T; Ferrer, A; Lemke, H T; Chollet, M; Zhu, D; Glownia, J M; Sikorski, M; Robert, A; Wadati, H; Nakamura, M; Kawasaki, M; Tokura, Y; Johnson, S L; Staub, U

2014-10-01

Strongly correlated electron systems often exhibit very strong interactions between structural and electronic degrees of freedom that lead to complex and interesting phase diagrams. For technological applications of these materials it is important to learn how to drive transitions from one phase to another. A key question here is the ultimate speed of such phase transitions, and to understand how a phase transition evolves in the time domain. Here we apply time-resolved X-ray diffraction to directly measure the changes in long-range order during ultrafast melting of the charge and orbitally ordered phase in a perovskite manganite. We find that although the actual change in crystal symmetry associated with this transition occurs over different timescales characteristic of the many electronic and vibrational coordinates of the system, the dynamics of the phase transformation can be well described using a single time-dependent 'order parameter' that depends exclusively on the electronic excitation.

Segregation and Phase Transformations Along Superlattice Intrinsic Stacking Faults in Ni-Based Superalloys

NASA Astrophysics Data System (ADS)

Smith, T. M.; Esser, B. D.; Good, B.; Hooshmand, M. S.; Viswanathan, G. B.; Rae, C. M. F.; Ghazisaeidi, M.; McComb, D. W.; Mills, M. J.

2018-06-01

In this study, local chemical and structural changes along superlattice intrinsic stacking faults combine to represent an atomic-scale phase transformation. In order to elicit stacking fault shear, creep tests of two different single crystal Ni-based superalloys, ME501 and CMSX-4, were performed near 750 °C using stresses of 552 and 750 MPa, respectively. Through high-resolution scanning transmission electron microscopy (STEM) and state-of-the-art energy dispersive X-ray spectroscopy, ordered compositional changes were measured along SISFs in both alloys. For both instances, the elemental segregation and local crystal structure present along the SISFs are consistent with a nanoscale γ' to D019 phase transformation. Other notable observations are prominent γ-rich Cottrell atmospheres and new evidence of more complex reordering processes responsible for the formation of these faults. These findings are further supported using density functional theory calculations and high-angle annular dark-field (HAADF)-STEM image simulations.

Probing metamaterials with structured light

DOE PAGES

Xu, Yun; Sun, Jingbo; Walasik, Wiktor; ...

2016-11-03

Photonic metamaterials and metasurfaces are nanostructured optical materials engineered to enable properties that have not been found in nature. Optical characterization of these structures is a challenging task. We report a reliable technique that is particularly useful for characterization of phase properties introduced by small and spatially inhomogeneous samples of metamaterials and metasurfaces. The proposed structured light, or vortex based interferometric method is used to directly visualize phase changes introduced by subwavelength-thick nanostructures. In order to demonstrate the efficiency of the proposed technique, we designed and fabricated several metasurface samples consisting of metal nano-antennas introducing different phase shifts and experimentallymore » measured phase shifts of the transmitted light. The experimental results are in good agreement with numerical simulations and with the designed properties of the antenna arrays. Finally, due to the presence of the singularity in the vortex beam, one of the potential applications of the proposed approach based on structured light is step-by-step probing of small fractions of the micro-scale samples or images.« less

Revealing electronic structure changes in Chevrel phase cathodes upon Mg insertion using X-ray absorption spectroscopy

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

Wan, Liwen F.; Wright, Joshua; Perdue, Brian R.

Following previous work predicting the electronic response of the Chevrel phase Mo6S8 upon Mg insertion (Thole et al., Phys. Chem. Chem. Phys., 2015, 17, 22548), we provide the experimental proof, evident in X-ray absorption spectroscopy, to illustrate the charge compensation mechanism of the Chevrel phase compound during Mg insertion and de-insertion processes.

A surface phase transition of supported gold nanoparticles.

PubMed

Plech, Anton; Cerna, Roland; Kotaidis, Vassilios; Hudert, Florian; Bartels, Albrecht; Dekorsy, Thomas

2007-04-01

A thermal phase transition has been resolved in gold nanoparticles supported on a surface. By use of asynchronous optical sampling with coupled femtosecond oscillators, the Lamb vibrational modes could be resolved as a function of annealing temperature. At a temperature of 104 degrees C the damping rate and phase changes abruptly, indicating a structural transition in the particle, which is explained as the onset of surface melting.

Comparison of dissimilarity measures for cluster analysis of X-ray diffraction data from combinatorial libraries

NASA Astrophysics Data System (ADS)

Iwasaki, Yuma; Kusne, A. Gilad; Takeuchi, Ichiro

2017-12-01

Machine learning techniques have proven invaluable to manage the ever growing volume of materials research data produced as developments continue in high-throughput materials simulation, fabrication, and characterization. In particular, machine learning techniques have been demonstrated for their utility in rapidly and automatically identifying potential composition-phase maps from structural data characterization of composition spread libraries, enabling rapid materials fabrication-structure-property analysis and functional materials discovery. A key issue in development of an automated phase-diagram determination method is the choice of dissimilarity measure, or kernel function. The desired measure reduces the impact of confounding structural data issues on analysis performance. The issues include peak height changes and peak shifting due to lattice constant change as a function of composition. In this work, we investigate the choice of dissimilarity measure in X-ray diffraction-based structure analysis and the choice of measure's performance impact on automatic composition-phase map determination. Nine dissimilarity measures are investigated for their impact in analyzing X-ray diffraction patterns for a Fe-Co-Ni ternary alloy composition spread. The cosine, Pearson correlation coefficient, and Jensen-Shannon divergence measures are shown to provide the best performance in the presence of peak height change and peak shifting (due to lattice constant change) when the magnitude of peak shifting is unknown. With prior knowledge of the maximum peak shifting, dynamic time warping in a normalized constrained mode provides the best performance. This work also serves to demonstrate a strategy for rapid analysis of a large number of X-ray diffraction patterns in general beyond data from combinatorial libraries.

Chemical and structural arrangement of the trigonal phase in GeSbTe thin films.

PubMed

Mio, Antonio M; Privitera, Stefania M S; Bragaglia, Valeria; Arciprete, Fabrizio; Bongiorno, Corrado; Calarco, Raffaella; Rimini, Emanuele

2017-02-10

The thermal and electrical properties of phase change materials, mainly GeSbTe alloys, in the crystalline state strongly depend on their phase and on the associated degree of order. The switching of Ge atoms in superlattice structures with trigonal phase has been recently proposed to develop memories with reduced switching energy, in which two differently ordered crystalline phases are the logic states. A detailed knowledge of the stacking plane sequence, of the local composition and of the vacancy distribution is therefore crucial in order to understand the underlying mechanism of phase transformations in the crystalline state and to evaluate the retention properties. This information is provided, as reported in this paper, by scanning transmission electron microscopy analysis of polycrystalline and epitaxial Ge 2 Sb 2 Te 5 thin samples, using the Z-contrast high-angle annular dark field method. Electron diffraction clearly confirms the presence of compositional mixing with stacking blocks of 11, 9 or 7 planes corresponding to Ge 3 Sb 2 Te 6 , Ge 2 Sb 2 Te 5 , and GeSb 2 Te 4 , alloys respectively in the same trigonal phase. By increasing the degree of order (according to the annealing temperature, the growth condition, etc) the spread in the statistical distribution of the blocks reduces and the distribution of the atoms in the cation planes also changes from a homogenous Ge/Sb mixing towards a Sb-enrichment in the planes closest to the van der Waals gaps. Therefore we show that the trigonal phase of Ge 2 Sb 2 Te 5 , the most studied chalcogenide for phase-change memories, is actually obtained in different configurations depending on the distribution of the stacking blocks (7-9-11 planes) and on the atomic occupation (Ge/Sb) at the cation planes. These results give an insight in the factors determining the stability of the trigonal phase and suggest a dynamic path evolution that could have a key role in the switching mechanism of interfacial phase change memories and in their data retention.

Local Structure Analysis and Interface Layer Effect of Phase-Change Recording Material Using Actual Media

NASA Astrophysics Data System (ADS)

Nakai, Tsukasa; Yoshiki, Masahiko; Satoh, Yasuhiro; Ashida, Sumio

2008-07-01

The influences of the interface layer on crystal structure, the local atomic arrangement, and the electronic and chemical structure of a GeBiTe (GBT) phase-change recording material have been investigated using X-ray diffraction (XRD), X-ray absorption fine structure (XAFS), and hard X-ray photoelectron spectroscopy (HX-PES) methods using actual rewritable high-speed HD DVD media without special sample processing. XRD results showed that the crystal structure of laser-crystallized GBT alloy in the actual HD DVD media is the same as that of GeSbTe (GST) alloy, which has a NaCl-type structure. No differences between samples with and without interface layers were found. The lattice constant of GBT is larger than that of GST. Bi increases the lattice constant of GST with respect to the Bi substitution ratio of Sb. According to HX-PES, the DOS of in the recording film amorphous state with an interface layer is closer to that of the crystalline state than the recording film without an interface layer. From XAFS results, clear differences between amorphous (Amo.) and crystalline states (Cry.) were observed. The interatomic distance of amorphous recording material is independent of the existence of an interface layer. On the other hand, the coordination number varied slightly due to the presence of the interface layer. Therefore, the electronic state of the recording layer changes because of the interface layer, although the local structure changes only slightly except for the coordination number. Combining these results, we conclude that the interface layer changes the electronic state of the recording layer and promotes crystallization, but only affects the local structure of the atomic arrangement slightly.

High-pressure phase transitions in rare earth metal thulium to 195 GPa.

PubMed

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

2011-04-20

We have performed image plate x-ray diffraction studies on a heavy rare earth metal, thulium (Tm), in a diamond anvil cell to a pressure of 195 GPa and volume compression V/V₀ = 0.38 at room temperature. The rare earth crystal structure sequence, hcp →Sm-type→ dhcp →fcc → distorted fcc, is observed in Tm below 70 GPa with the exception of a pure fcc phase. The focus of our study is on the ultrahigh-pressure phase transition and Rietveld refinement of crystal structures in the pressure range between 70 and 195 GPa. The hexagonal hR-24 phase is seen to describe the distorted fcc phase between 70 and 124 GPa. Above 124 ± 4 GPa, a structural transformation from hR 24 phase to a monoclinic C 2/m phase is observed with a volume change of -1.5%. The equation of state data shows rapid stiffening above the phase transition at 124 GPa and is indicative of participation of f-electrons in bonding. We compare the behavior of Tm to other heavy rare-earths and heavy actinide metals under extreme conditions of pressure.

High-pressure phase transitions in rare earth metal thulium to 195 GPa

NASA Astrophysics Data System (ADS)

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

2011-04-01

We have performed image plate x-ray diffraction studies on a heavy rare earth metal, thulium (Tm), in a diamond anvil cell to a pressure of 195 GPa and volume compression V/Vo = 0.38 at room temperature. The rare earth crystal structure sequence, {hcp}\\to {Sm {-}type} \\to {dhcp} \\to {fcc} \\to distorted fcc, is observed in Tm below 70 GPa with the exception of a pure fcc phase. The focus of our study is on the ultrahigh-pressure phase transition and Rietveld refinement of crystal structures in the pressure range between 70 and 195 GPa. The hexagonal hR- 24 phase is seen to describe the distorted fcc phase between 70 and 124 GPa. Above 124 ± 4 GPa, a structural transformation from hR 24 phase to a monoclinic C 2/m phase is observed with a volume change of - 1.5%. The equation of state data shows rapid stiffening above the phase transition at 124 GPa and is indicative of participation of f-electrons in bonding. We compare the behavior of Tm to other heavy rare-earths and heavy actinide metals under extreme conditions of pressure.

Structural control of co-continuous poly(L-lactide)/poly(butylene succinate)/clay nanocomposites.

PubMed

Zhao, Li; Li, Yongjin; Shimizu, Hiroshi

2009-04-01

Poly(L-lactide) (PLLA)/poly(butylene succinate) (PBS) (55/45 w/w) blends with different amounts of nanoclay loadings were prepared using a specially designed high-shear extruder, HSE3000mini, which can reach a maximum shear rate of 4400 sec(-1). The resulted co-continuous structural morphologies were observed by scanning electron microscopy (SEM) and transmission electron microscopy (TEM). SEM observation revealed that through the combination of various amounts of nanoclay loadings and processing under various shear conditions, the phase size of co-continuous structures of PLLA/PBS blends can be controlled over a wide range from several tens of micrometers to submicrometers. TEM observation shows that all the nanoclays are selectively dispersed in the PBS phase. We also found that clays in low-shear processed sample were mainly located at the interface of PBS phase, while in high-shear sample, the clays were mainly located inside of the PBS phase. It was considered that the dependence of nanoclay location in the PBS phase on the shear conditions, as well as the changing of the viscosity ratio of PBS and PLLA phase with different amounts of clay loading, play important roles in controlling the phase size of the co-continuous structures of PLLA/PBS blends.

Modeling Snow Regime in Cores of Small Planetary Bodies

NASA Astrophysics Data System (ADS)

Boukaré, C. E.; Ricard, Y. R.; Parmentier, E.; Parman, S. W.

2017-12-01

Observations of present day magnetic field on small planetary bodies such as Ganymede or Mercury challenge our understanding of planetary dynamo. Several mechanisms have been proposed to explain the origin of magnetic fields. Among the proposed scenarios, one family of models relies on snow regime. Snow regime is supported by experimental studies showing that melting curves can first intersect adiabats in regions where the solidifying phase is not gravitationaly stable. First solids should thus remelt during their ascent or descent. The effect of the snow zone on magnetic field generation remains an open question. Could magnetic field be generated in the snow zone? If not, what is the depth extent of the snow zone? How remelting in the snow zone drive compositional convection in the liquid layer? Several authors have tackled this question with 1D-spherical models. Zhang and Schubert, 2012 model sinking of the dense phase as internally heated convection. However, to our knowledge, there is no study on the convection structure associated with sedimentation and phase change at planetary scale. We extend the numerical model developped in [Boukare et al., 2017] to model snow dynamics in 2D Cartesian geometry. We build a general approach for modeling double diffusive convection coupled with solid-liquid phase change and phase separation. We identify several aspects that may govern the convection structure of the solidifying system: viscosity contrast between the snow zone and the liquid layer, crystal size, rate of melting/solidification and partitioning of light components during phase change.

Comprehensive insights into the structural and chemical changes in mixed-anion FeOF electrodes by using operando PDF and NMR spectroscopy.

PubMed

Wiaderek, Kamila M; Borkiewicz, Olaf J; Castillo-Martínez, Elizabeth; Robert, Rosa; Pereira, Nathalie; Amatucci, Glenn G; Grey, Clare P; Chupas, Peter J; Chapman, Karena W

2013-03-13

In-depth analysis of operando X-ray pair distribution function (PDF) data is combined with Li NMR spectroscopy to gain comprehensive insights into the electrochemical reaction mechanism of high-performance iron oxyfluoride electrodes. While the full discharge capacity could be recovered upon charge, implying reversibility of the electrochemical reaction, the atomic structure of the electrode formed after cycling (discharge-charge) differs from the pristine uncycled electrode material. Instead, the "active" electrode that forms upon cycling is a nanocomposite of an amorphous rutile phase and a nanoscale rock salt phase. Bond valence sum analysis, based on the precise structural parameters (bond lengths and coordination number) extracted from the in situ PDF data, suggests that anion partitioning occurs during the electrochemical reaction, with the rutile phase being F-rich and the rock salt phase being O-rich. The F- and O-rich phases react sequentially; Fe in a F-rich environment reacts preferentially during both discharge and charge.

Phase transition in organic-inorganic perovskite (C9H19NH3)2 PbI2Br2 of long-chain alkylammonium

NASA Astrophysics Data System (ADS)

Abid, H.; Trigui, A.; Mlayah, A.; Hlil, E. K.; Abid, Y.

2012-01-01

Single perovskite slab alkylammonium lead iodides bromides (C9H19NH3)2PbI2Br2 is a new member of the family of hybrid organic-inorganic perovskite compounds. It exhibits a single structural phase transition with changes in the conformation of alkylammonium chains below room temperature. Differential scanning calorimetry (DSC), powder X-ray diffraction and FT-Raman spectroscopy were used to investigate this phase transition. These changes were characterized by a decreased conformational disorder of the methylene units of the alkyl chains. Phase transition was examined in light of the interesting optical properties of this material, as well as the relevance of this system as models for phase transitions in lipid bilayers.

Equilibration and order in quantum Floquet matter

NASA Astrophysics Data System (ADS)

Moessner, R.; Sondhi, S. L.

2017-04-01

Equilibrium thermodynamics is characterized by two fundamental ideas: thermalization--that systems approach a late time thermal state; and phase structure--that thermal states exhibit singular changes as various parameters characterizing the system are changed. We summarize recent progress that has established generalizations of these ideas to periodically driven, or Floquet, closed quantum systems. This has resulted in the discovery of entirely new phases which exist only out of equilibrium, such as the π-spin glass/Floquet time crystal.

Microscopic Mechanism of Doping-Induced Kinetically Constrained Crystallization in Phase-Change Materials.

PubMed

Lee, Tae Hoon; Loke, Desmond; Elliott, Stephen R

2015-10-07

A comprehensive microscopic mechanism of doping-induced kinetically constrained crystallization in phase-change materials is provided by investigating structural and dynamical dopant characteristics via ab initio molecular dynamics simulations. The information gained from this study may provide a basis for a fast screening of dopant species for electronic memory devices, or for understanding the general physics involved in the crystallization of doped glasses. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

China's "Exported Carbon" Peak: Patterns, Drivers, and Implications

NASA Astrophysics Data System (ADS)

Mi, Zhifu; Meng, Jing; Green, Fergus; Coffman, D'Maris; Guan, Dabo

2018-05-01

Over the past decade, China has entered a "new normal" phase in economic development, with its role in global trade flows changing significantly. This study estimates the driving forces of Chinese export-embodied carbon emissions in the new normal phase, based on environmentally extended multiregional input-output modeling and structural decomposition analysis. We find that Chinese export-embodied CO2 emissions peaked in 2008 at a level of 1,657 million tones. The subsequent decline in CO2 emissions was mainly due to the changing structure of Chinese production. The peak in Chinese export-embodied emissions is encouraging from the perspective of global climate change mitigation, as it implies downward pressure on global CO2 emissions. However, more attention should focus on ensuring that countries that may partly replace China as major production bases increase their exports using low-carbon inputs.

GTKDynamo: a PyMOL plug-in for QC/MM hybrid potential simulations

PubMed Central

Bachega, José Fernando R.; Timmers, Luís Fernando S.M.; Assirati, Lucas; Bachega, Leonardo R.; Field, Martin J.; Wymore, Troy

2014-01-01

Hybrid quantum chemical (QC)/molecular mechanical (MM) potentials are very powerful tools for molecular simulation. They are especially useful for studying processes in condensed phase systems, such as chemical reactions, that involve a relatively localized change in electronic structure and where the surrounding environment contributes to these changes but can be represented with more computationally efficient functional forms. Despite their utility, however, these potentials are not always straightforward to apply since the extent of significant electronic structure changes occurring in the condensed phase process may not be intuitively obvious. To facilitate their use we have developed an open-source graphical plug-in, GTKDynamo, that links the PyMOL visualization program and the pDynamo QC/MM simulation library. This article describes the implementation of GTKDynamo and its capabilities and illustrates its application to QC/MM simulations. PMID:24137667

Amelogenin Affects Brushite Crystal Morphology and Promotes Its Phase Transformation to Monetite

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

Ren, Dongni; Ruan, Qichao; Tao, Jinhui

2016-09-07

Amelogenin protein is involved in organized apatite crystallization during enamel formation. Brushite (CaHPO4·2H2O), which is one of the precursors for hydroxyapatite in in vitro mineralization, has been used for fabrication of biomaterials for hard tissue repair. In order to explore its potential application in biomimetic material synthesis, we studied the influence of amelogenin on brushite morphology and phase transformation to monetite. Our results show that amelogenin can adsorb onto surface of brushite, leading to the formation of layered structures on the (010) face. Amelogenin promoted the phase transformation of brushite into monetite (CaHPO4) in the dry state, presumably by interactingmore » with crystalline water layers in brushite unit cell. Changes to the crystal morphology by amelogenin continued even after the phase transformation to monetite forming an organized nanotextured structure of nano-sticks resembling the bundle structure in enamel.« less

Single-shot three-dimensional reconstruction based on structured light line pattern

NASA Astrophysics Data System (ADS)

Wang, ZhenZhou; Yang, YongMing

2018-07-01

Reconstruction of the object by single-shot is of great importance in many applications, in which the object is moving or its shape is non-rigid and changes irregularly. In this paper, we propose a single-shot structured light 3D imaging technique that calculates the phase map from the distorted line pattern. This technique makes use of the image processing techniques to segment and cluster the projected structured light line pattern from one single captured image. The coordinates of the clustered lines are extracted to form a low-resolution phase matrix which is then transformed to full-resolution phase map by spline interpolation. The 3D shape of the object is computed from the full-resolution phase map and the 2D camera coordinates. Experimental results show that the proposed method was able to reconstruct the three-dimensional shape of the object robustly from one single image.

Low temperature structural transformation in T[Ni(CN){sub 4}].xpyz with x=1,2; T=Mn,Co,Ni,Zn,Cd; pyz=pyrazine

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

Rodriguez-Hernandez, J.; Instituto de Ciencia y Tecnologia de Materiales, Universidad de La Habana; Lemus-Santana, A.A.

2010-01-15

The materials under study are pillared solids T[Ni(CN){sub 4}].xpyz with one and two (x=1,2) pyrazine (pyz) molecules and where T=Mn, Co, Ni, Zn, Cd. Stimulated by their structural features and potential role as prototype of porous solids for hydrogen storage, the structural stability under cryogenic conditions for this series of pillared solids was studied. At low temperature, in the 100-200 K range, the occurrence of a reversible structural transformation was found. For T=Mn, Co, Zn, Cd, with x=2, the structural transformation was observed to occur around 185 K, and the low temperature phase crystallizes with a monoclinic unit cell (spacemore » group Pc). This structure change results from certain charge redistribution on cooling within the involved ligands. For T=Ni with x=1, both the low and high temperature phases crystallize with unit cells of tetragonal symmetry, within the same space group but with a different unit cell volume. In this case the structure change is observed around 120 K. Above that temperature the rotational states for the pyrazine molecule are thermally excited and all the pyrazine molecules in the structure become equivalent. Under this condition the material structure is described using a smaller structural unit. The structural study using X-ray powder diffraction data was complemented with calorimetric and Raman spectroscopy measurements. For the low temperature phases the crystal structures were solved from Patterson methods and then refined using the Rietveld method. - Graphical abstract: Low temperature ordered structure for pyrazine in T[Ni(CN){sub 4}].pyz.« less

Photoinduced Trans-to-cis Phase Transition of Polycrystalline Azobenzene at Low Irradiance Occurs in the Solid State

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

Bhattacharjee, Ujjal; Freppon, Daniel; Men, Long

2017-07-09

The ability to produce large-scale, reversible structural changes in a variety of materials by photoexcitation of a wide variety of azobenzene derivatives has been recognized for almost two decades. Because photoexcitation of trans-azobenzene produces the cis-isomer in solution, it has generally been inferred that the macroscopic structural changes occurring in materials are also initiated by a similar large-amplitude trans-to-cis isomerization. This paper provides the first demonstration that a trans-to-cis photoisomerization occurs in polycrystalline azobenzene, and is consistent with the previously hypothesized nature of the trigger in the photoactuated mechanisms of the materials in question. It is also demonstrated that undermore » low irradiance, trans-to-cis isomerization occurs in the solid (not via a pre-melted phase); and the presence of the cis-isomer thus lowers the melting point of the sample, providing a liquid phase. A variety of experimental techniques were employed, including X-ray diffraction measurements of polycrystalline azobenzene during exposure to laser irradiation and fluorescence measurements of the solid sample. Finally, a practical consequence of this work is that it establishes trans-azobenzene as an easily obtainable and well-defined control for monitoring photoinduced structural changes in X-ray diffraction experiments, using easily accessible laser wavelengths.« less

A structural approach in the study of bones: fossil and burnt bones at nanosize scale

NASA Astrophysics Data System (ADS)

Piga, Giampaolo; Baró, Maria Dolors; Escobal, Irati Golvano; Gonçalves, David; Makhoul, Calil; Amarante, Ana; Malgosa, Assumpció; Enzo, Stefano; Garroni, Sebastiano

2016-12-01

We review the different factors affecting significantly mineral structure and composition of bones. Particularly, it is assessed that micro-nanostructural and chemical properties of skeleton bones change drastically during burning; the micro- and nanostructural changes attending those phases manifest themselves, amongst others, in observable alterations to the bones colour, morphology, microstructure, mechanical strength and crystallinity. Intense changes involving the structure and chemical composition of bones also occur during the fossilization process. Bioapatite material is contaminated by an heavy fluorination process which, on a long-time scale reduces sensibly the volume of the original unit cell, mainly the a-axis of the hexagonal P63/m space group. Moreover, the bioapatite suffers to a varying degree of extent by phase contamination from the nearby environment, to the point that rarely a fluorapatite single phase may be found in fossil bones here examined. TEM images supply precise and localized information, on apatite crystal shape and dimension, and on different processes that occur during thermal processes or fossilization of ancient bone, complementary to that given by X-ray diffraction and Attenuated Total Reflection Infrared spectroscopy. We are presenting a synthesis of XRD, ATR-IR and TEM results on the nanostructure of various modern, burned and palaeontological bones.

The upper-mantle transition zone beneath the Chile-Argentina flat subduction zone

NASA Astrophysics Data System (ADS)

Bagdo, Paula; Bonatto, Luciana; Badi, Gabriela; Piromallo, Claudia

2016-04-01

The main objective of the present work is the study of the upper mantle structure of the western margin of South America (between 26°S and 36°S) within an area known as the Chile-Argentina flat subduction zone. For this purpose, we use teleseismic records from temporary broad band seismic stations that resulted from different seismic experiments carried out in South America. This area is characterized by on-going orogenic processes and complex subduction history that have profoundly affected the underlying mantle structure. The detection and characterization of the upper mantle seismic discontinuities are useful to understand subduction processes and the dynamics of mantle convection; this is due to the fact that they mark changes in mantle composition or phase changes in mantle minerals that respond differently to the disturbances caused by mantle convection. The discontinuities at a depth of 410 km and 660 km, generally associated to phase changes in olivine, vary in width and depth as a result of compositional and temperature anomalies. As a consequence, these discontinuities are an essential tool to study the thermal and compositional structure of the mantle. Here, we analyze the upper-mantle transition zone discontinuities at a depth of 410 km and 660 km as seen from Pds seismic phases beneath the Argentina-Chile flat subduction.

Phases of capitalism, welfare states, medical dominance, and health care in Ontario.

PubMed

Coburn, D

1999-01-01

There has been a lacuna in previous studies of medicine and health care of concepts or structures relating changes in health care with their contextualizing social structures. That is, there is a need to more adequately account for health care and social structure in terms of dynamic rather than static concepts. This article reports the application of a general schema outlining the transformation of capitalism through the phases of entrepreneurial, monopoly, and global capitalism, first presented by Ross and Trachte, to help understand both the changing role of medicine in Canada and the historical trajectory of the development of health insurance. These related events are shown to be partly reflective of the transformed class dynamic involved in a changing capitalist mode of production. The recent history of challenges to medicare in Canada as well as evidence of the declining power of medicine are both related directly and indirectly to the increased power of business and the decline in the relative autonomy of the state accompanying globalization. The application of the phases of capitalism sequence does roughly fit the Canadian instance although some modifications will be required to account for the specifics of the Canadian case. The schema also helps resolve two previously competing class arguments about the rise of health insurance in Canada.

Characteristics of Precipitation, Cloud, and Latent Heating Associated with the Madden-Julian Oscillation

NASA Technical Reports Server (NTRS)

Lau, K-M.; Wu, H-T.

2010-01-01

This study investigates the evolution of cloud and rainfall structures associated with Madden Julian oscillation (MJO) using Tropical Rainfall Measuring Mission (TRMM) data. Two complementary indices are used to define MJO phases. Joint probability distribution functions (PDFs) of cloud-top temperature and radar echo-top height are constructed for each of the eight MJO phases. The genesis stage of MJO convection over the western Pacific (phases 1 and 2) features a bottom-heavy PDF, characterized by abundant warm rain, low clouds, suppressed deep convection, and higher sea surface temperature (SST). As MJO convection develops (phases 3 and 4), a transition from the bottom-heavy to top-heavy PDF occurs. The latter is associated with the development of mixed-phase rain and middle-to-high clouds, coupled with rapid SST cooling. At the MJO convection peak (phase 5), a top-heavy PDF contributed by deep convection with mixed-phase and ice-phase rain and high echo-top heights (greater than 5 km) dominates. The decaying stage (phases 6 and 7) is characterized by suppressed SST, reduced total rain, increased contribution from stratiform rain, and increased nonraining high clouds. Phase 7, in particular, signals the beginning of a return to higher SST and increased warm rain. Phase 8 completes the MJO cycle, returning to a bottom-heavy PDF and SST conditions similar to phase 1. The structural changes in rain and clouds at different phases of MJO are consistent with corresponding changes in derived latent heating profiles, suggesting the importance of a diverse mix of warm, mixed-phase, and ice-phase rain associated with low-level, congestus, and high clouds in constituting the life cycle and the time scales of MJO.

Compression of Single-Crystal Orthopyroxene to 60GPa

NASA Astrophysics Data System (ADS)

Finkelstein, G. J.; Dera, P. K.; Holl, C. M.; Dorfman, S. M.; Duffy, T. S.

2010-12-01

Orthopyroxene ((Mg,Fe)SiO3) is one of the dominant phases in Earth’s upper mantle - it makes up ~20% of the upper mantle by volume. At high pressures and temperatures, this phase undergoes several well-characterized phase transitions. However, when compressed at low temperature and high-pressure, orthopyroxene is predicted to exhibit metastable behavior(1). Previous researchers have found orthoenstatite (Mg endmember of orthopyroxene) persists up to ~10 GPa, and diffraction(2-3), Raman(4), and elasticity(5) experiments suggest a phase transition above this pressure to an as-yet unidentified structure. While earlier diffraction data has surprisingly only been evaluated for structural information to ~9 GPa(2), changes in high-pressure Raman spectra to ~70 GPa indicate that several more high-pressure phase transitions in orthopyroxene are likely, including at least one change in Si-coordination(6). We have recently conducted exploratory experiments to further elucidate the high-pressure behavior of orthopyroxene. Compressing a single crystal of Fe-rich orthopyroxene (Fe0.66Mg0.24Ca0.05SiO3) using a diamond anvil cell, we observe phase transitions at ~10, 14, and 30 GPa, with the new phases having monoclinic, orthorhombic, and orthorhombic symmetries, respectively. While the first two transitions do not show a significant change in volume, the phase transition at ~30 GPa shows a large decrease in volume, which is consistent with a change in Si coordination number to mixed 4- and 6-fold coordination. References: [1] S. Jahn, American Mineralogist 93, 528-532 (2008). [2] R. J. Angel, J. M. Jackson, American Mineralogist 87, 558-561 (2002). [3] R. J. Angel, D. A. Hugh-Jones, Journal of Geophysical Research-Solid Earth 99, 19,777-19,783 (1994). [4] G. Serghiou, Journal of Raman Spectroscopy 34, 587-590 (2003). [5] J. Kung et al., Physics of the Earth and Planetary Interiors 147, 27-44 (2004). [6] G. Serghiou, A. Chopelas, R. Boehler, Journal of Physics: Condensed Matter 12, 8939-8952 (2000).