structural transition temperature: Topics by Science.gov

Sample records for structural transition temperature

Reconstructive structural phase transitions in dense Mg

NASA Astrophysics Data System (ADS)

Yao, Yansun; Klug, Dennis D.

2012-07-01

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

PubMed

Yao, Yansun; Klug, Dennis D

2012-07-04

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

PubMed

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

2018-03-14

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

PubMed

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

2018-06-13

Targeted therapy for cancer requires thermosensitive components in drug carriers for controlled drug release against viral cells. The conformational transition characteristic of leucine zipper-structured lipopeptides is utilized in our lab to modulate the phase transition temperature of liposomes, thus achieving temperature-responsive control. In this study, we computationally examined the conformational transition behaviors of leucine zipper-structured lipopeptides that were modified at the N-terminus by distinct functional groups. The conformational transition temperatures of these lipopeptides were determined by structural analysis of the implicit-solvent replica exchange molecular dynamics simulation trajectories using the dihedral angle principal component analysis and the dictionary of protein secondary structure method. Our calculations revealed that the computed transition temperatures of the lipopeptides are in good agreement with the experimental measurements. The effect of hydrogen bonds on the conformational stability of the lipopeptide dimers was examined in conventional explicit-solvent molecular dynamics simulations. A quantitative correlation of the degree of structural dissociation of the dimers and their binding strength is well described by an exponential fit of the binding free energies to the conformation transition temperatures of the lipopeptides.
High-temperature magnetostructural transition in van der Waals-layered α - MoCl 3

DOE PAGES

McGuire, Michael A.; Yan, Jiaqiang; Lampen-Kelley, Paula; ...

2017-11-07

Here, the crystallographic and magnetic properties of the cleavable 4d 3 transition metal compound α–MoCl 3 are reported, with a focus on the behavior above room temperature. Crystals were grown by chemical vapor transport and characterized using temperature dependent x-ray diffraction, Raman spectroscopy, and magnetization measurements. A structural phase transition occurs near 585 K, at which the Mo-Mo dimers present at room temperature are broken. A nearly regular honeycomb net of Mo is observed above the transition, and an optical phonon associated with the dimerization instability is identified in the Raman data and in first-principles calculations. The crystals are diamagneticmore » at room temperature in the dimerized state, and the magnetic susceptibility increases sharply at the structural transition. Moderately strong paramagnetism in the high-temperature structure indicates the presence of local moments on Mo. This is consistent with results of spin-polarized density functional theory calculations using the low- and high-temperature structures. Above the magnetostructural phase transition the magnetic susceptibility continues to increase gradually up to the maximum measurement temperature of 780 K, with a temperature dependence that suggests two-dimensional antiferromagnetic correlations.« less
High-temperature magnetostructural transition in van der Waals-layered α -MoCl3

NASA Astrophysics Data System (ADS)

McGuire, Michael A.; Yan, Jiaqiang; Lampen-Kelley, Paula; May, Andrew F.; Cooper, Valentino R.; Lindsay, Lucas; Puretzky, Alexander; Liang, Liangbo; KC, Santosh; Cakmak, Ercan; Calder, Stuart; Sales, Brian C.

2017-11-01

The crystallographic and magnetic properties of the cleavable 4 d3 transition metal compound α -MoCl3 are reported, with a focus on the behavior above room temperature. Crystals were grown by chemical vapor transport and characterized using temperature dependent x-ray diffraction, Raman spectroscopy, and magnetization measurements. A structural phase transition occurs near 585 K, at which the Mo-Mo dimers present at room temperature are broken. A nearly regular honeycomb net of Mo is observed above the transition, and an optical phonon associated with the dimerization instability is identified in the Raman data and in first-principles calculations. The crystals are diamagnetic at room temperature in the dimerized state, and the magnetic susceptibility increases sharply at the structural transition. Moderately strong paramagnetism in the high-temperature structure indicates the presence of local moments on Mo. This is consistent with results of spin-polarized density functional theory calculations using the low- and high-temperature structures. Above the magnetostructural phase transition the magnetic susceptibility continues to increase gradually up to the maximum measurement temperature of 780 K, with a temperature dependence that suggests two-dimensional antiferromagnetic correlations.
Studies on phase transition temperature of rare earth niobates Ln3NbO7 (Ln = Pr, Sm, Eu) with orthorhombic fluorite-related structure

NASA Astrophysics Data System (ADS)

Hinatsu, Yukio; Doi, Yoshihiro

2017-06-01

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

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

Zhang, Jie; Huang, Rong; Wei, Fenfen

2014-11-17

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

DOE PAGES

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

2016-10-21

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

NASA Technical Reports Server (NTRS)

Fedors, R. F.

1979-01-01

Data on the dependence of the glass transition temperature on the molecular structure for low-molecular-weight liquids are analyzed in order to determine whether Boyer's reduced glass transition temperature (1952) is a universal constant as proposed. It is shown that the Boyer ratio varies widely depending on the chemical nature of the molecule. It is pointed out that a characteristic temperature ratio, defined by the ratio of the sum of the melting temperature and the boiling temperature to the sum of the glass transition temperature and the boiling temperature, is a universal constant independent of the molecular structure of the liquid. The average value of the ratio obtained from data for 65 liquids is 1.15.
Body Temperature-Related Structural Transitions of Monotremal and Human Hemoglobin

PubMed Central

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

2006-01-01

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

PubMed

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

2006-10-15

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

NASA Astrophysics Data System (ADS)

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

2001-07-01

We study the effect of temperature up to 1000 K on the structure of dense molecular para-hydrogen (p-H2) and ortho-deuterium (o-D2), using the path-integral Monte Carlo method. We find a structural phase transition from orientationally disordered hexagonal close packed (hcp) to an orthorhombic structure of Cmca symmetry before melting. The transition is basically induced by thermal fluctuations, but quantum fluctuations of protons (deuterons) are important in determining the transition temperature through effectively hardening the intermolecular interaction. We estimate the phase line between hcp and Cmca phases as well as the melting line of the Cmca solid.
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
Origin of thickness dependence of structural phase transition temperatures in BiFeO 3 thin films

DOE PAGES

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

2016-03-28

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

NASA Astrophysics Data System (ADS)

Shriya, S.; Kinge, R.; Khenata, R.; Varshney, Dinesh

2018-04-01

The high-pressure structural phase transition and pressure as well temperature induced elastic properties of rock salt to CsCl structures in semiconducting LuX (X = S, Se, and Te) chalcogenides compound have been performed using effective interionic interaction potential with emphasis on charge transfer interactions and covalent contribution. Estimated values of phase transition pressure and the volume discontinuity in pressure-volume phase diagram indicate the structural phase transition from ZnS to NaCl structure. From the investigations of elastic constants the pressure (temperature) dependent volume collapse/expansion, melting temperature TM, Hardness (HV), and young modulus (E) the LuX lattice infers mechanical stiffening, and thermal softening.
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.
Cooperative structural transitions in amyloid-like aggregation

NASA Astrophysics Data System (ADS)

Steckmann, Timothy; Bhandari, Yuba R.; Chapagain, Prem P.; Gerstman, Bernard S.

2017-04-01

Amyloid fibril aggregation is associated with several horrific diseases such as Alzheimer's, Creutzfeld-Jacob, diabetes, Parkinson's, and others. Although proteins that undergo aggregation vary widely in their primary structure, they all produce a cross-β motif with the proteins in β-strand conformations perpendicular to the fibril axis. The process of amyloid aggregation involves forming myriad different metastable intermediate aggregates. To better understand the molecular basis of the protein structural transitions and aggregation, we report on molecular dynamics (MD) computational studies on the formation of amyloid protofibrillar structures in the small model protein ccβ, which undergoes many of the structural transitions of the larger, naturally occurring amyloid forming proteins. Two different structural transition processes involving hydrogen bonds are observed for aggregation into fibrils: the breaking of intrachain hydrogen bonds to allow β-hairpin proteins to straighten, and the subsequent formation of interchain H-bonds during aggregation into amyloid fibrils. For our MD simulations, we found that the temperature dependence of these two different structural transition processes results in the existence of a temperature window that the ccβ protein experiences during the process of forming protofibrillar structures. This temperature dependence allows us to investigate the dynamics on a molecular level. We report on the thermodynamics and cooperativity of the transformations. The structural transitions that occurred in a specific temperature window for ccβ in our investigations may also occur in other amyloid forming proteins but with biochemical parameters controlling the dynamics rather than temperature.
Electrical and thermal investigations of the phase transition in sodium bicarbonate, NaHCO3

NASA Astrophysics Data System (ADS)

Abdel-Kader, M. M.; Fadly, M.; Abutaleb, M.; El-Tanahy, Z. H.; Eldehemy, K.; Ali, A. I.

1995-09-01

This paper reports on a structural phase transition in sodium hydrogen carbonate, NaHCO3 as revealed by the investigations of some electrical and thermal parameters. Measurements of d.c. electric conductivity (σ) and relative premittivity (epsilon) of polycrystalline samples of NaHCO3 as a function of temperature in the interval 300 < T < 400 K reveal the existence of a structural phase transition around 365 K. Differential thermal analysis (DTA) and thermogravimetric analysis (TGA) were also performed in the same temperature range. The (DTA) results confirm the existence of a structural phase transition at cong 365 K whereas the (TGA) results show the absence of any actual loss in weight in the transition temperature region. The data are correlated to the crystal structure including the hydrogen bonding system.

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

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

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

2017-10-01

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

NASA Astrophysics Data System (ADS)

Chen, R. Y.; Shi, Y. G.; Zheng, P.; Wang, L.; Dong, T.; Wang, N. L.

2015-03-01

RuP single crystals of MnP-type orthorhombic structure were synthesized by the Sn flux method. Temperature-dependent x-ray diffraction measurements reveal that the compound experiences two structural phase transitions, which are further confirmed by enormous anomalies shown in temperature-dependent resistivity and magnetic susceptibility. Particularly, the resistivity drops monotonically upon temperature cooling below the second transition, indicating that the material shows metallic behavior, in sharp contrast with the insulating ground state of polycrystalline samples. Optical conductivity measurements were also performed in order to unravel the mechanism of these two transitions. The measurement revealed a sudden reconstruction of band structure over a broad energy scale and a significant removal of conducting carriers below the first phase transition, while a charge-density-wave-like energy gap opens below the second phase transition.
Landau theory for magnetic and structural transitions in CeCo_0.85Fe_0.15Si.

PubMed

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

2018-06-05

We present a phenomenological analysis of the magnetoelastic properties of CeCo0.85Fe0.15Si at temperatures close to the Néel transition temperature TN. Using a Landau functional we provide a qualitative description of the thermal expansion, magnetostriction, magnetization and specific heat data. We show that the available experimental results [Journal of Physics: Condensed Matter 28 346003 (2016)] are consistent with the presence of a structural transition at Ts≧ TN and a strong magnetoelastic coupling. The magnetoelastic coupling presents a Janus-faced effect: while the structural transition is shifted to higher temperatures as the magnetic field is increased, the resulting striction at low temperatures decreases. The strong magnetoelastic coupling and the proximity of the structural transition to the onset temperature for magnetic fluctuations, suggest that the transition could be an analogue of the tetragonal to orthorhombic observed in Fe-based pcnictides. . © 2018 IOP Publishing Ltd.
Structural and magnetic transitions in spinel FeM n 2 O 4 single crystals

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

Nepal, Roshan; Zhang, Qiang; Dai, Samuel

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

DOE PAGES

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

2018-01-11

Materials that form the spinel structure are known to exhibit geometric frustration, which can lead to magnetic frustration as well. Through magnetization and neutron diffraction measurements, we find that FeMn 2O 4 undergoes one structural and two magnetic transitions. The structural transition occurs at T s ~595K from cubic at high temperatures to tetragonal at low temperatures. Here, two magnetic transitions are ferrimagnetic at T FI–1 ~373K and T FI–2 ~50K, respectively. Further investigation of the specific heat, thermal conductivity, and Seebeck coefficient confirms both magnetic transitions. Of particular interest is that there is a significant magnetic contribution to themore » low-temperature specific heat and thermal conductivity, providing a unique system to study heat transport by magnetic excitations.« less
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
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
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
Photo-induced Low Temperature Structural Transition in the "114" YbaFe 4O 7 oxide

DOE PAGES

Duffort, V.; Caignaert, Vincent; Pralong, V.; ...

2013-11-11

Synchrotron irradiation of the oxide YBaFe 4O 7.0 below 190 K converts the low temperature monoclinic structure to a higher symmetry tetragonal form analogous to the room temperature structure. This photo-induced metastable tetragonal form is stable even in the absence of irradiation over the range 4-60 K, however, above 60 K the photo-transition is reversible. These structural phenomena are correlated to the magnetic behaviour of this system, suggesting possible spin-lattice coupling. Lastly, a scenario explaining the low temperature photo-induced transition is proposed, based on the different distributions of the valence electrons in the iron sub-lattice of the monoclinic and tetragonalmore » phases.« 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
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.
Influences of P doping on magnetic phase transition and structure in MnCoSi ribbon

NASA Astrophysics Data System (ADS)

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

2015-06-01

The structure and magnetic properties of MnCoSi1- x Px (x = 0.05-0.50) are systematically investigated. With P content increasing, the lattice parameter a increases monotonically while both b and c decrease. At the same time, the temperature of metamagnetic transition from a low-temperature non-collinear ferromagnetic state to a high-temperature ferromagnetic state decreases and a new magnetic transition from a higher-magnetization ferromagnetic state to a lower-magnetization ferromagnetic state is observed in each of these compounds for the first time. This is explained by the changes of crystal structure and distance between Mn and Si atoms with the increase of temperature according to the high-temperature XRD result. The metamagnetic transition is found to be a second-order magnetic transition accompanied by a low inversed magnetocaloric effect (1.0 J·kg-1·K-1 at 5 T) with a large temperature span (190 K at 5 T) compared with the scenario of MnCoSi. The changes in the order of metamagnetic transition and structure make P-doped MoCoSi compounds good candidates for the study of magnetoelastic coupling and the modulation of magnetic phase transition. Project supported by the National Natural Science Foundation of China (Grant No. 11275013), the Fund from the National Physics Laboratory, China Academy of Engineering Physics (Grant No. 2013DB01), and the National Key Basic Research Program of China (Grant No. 2010CB833104).
Suppression of Structural Phase Transition in VO2 by Epitaxial Strain in Vicinity of Metal-insulator Transition

PubMed Central

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

2016-01-01

Mechanism of metal-insulator transition (MIT) in strained VO2 thin films is very complicated and incompletely understood despite three scenarios with potential explanations including electronic correlation (Mott mechanism), structural transformation (Peierls theory) and collaborative Mott-Peierls transition. Herein, we have decoupled coactions of structural and electronic phase transitions across the MIT by implementing epitaxial strain on 13-nm-thick (001)-VO2 films in comparison to thicker films. The structural evolution during MIT characterized by temperature-dependent synchrotron radiation high-resolution X-ray diffraction reciprocal space mapping and Raman spectroscopy suggested that the structural phase transition in the temperature range of vicinity of the MIT is suppressed by epitaxial strain. Furthermore, temperature-dependent Ultraviolet Photoelectron Spectroscopy (UPS) revealed the changes in electron occupancy near the Fermi energy EF of V 3d orbital, implying that the electronic transition triggers the MIT in the strained films. Thus the MIT in the bi-axially strained VO2 thin films should be only driven by electronic transition without assistance of structural phase transition. Density functional theoretical calculations further confirmed that the tetragonal phase across the MIT can be both in insulating and metallic states in the strained (001)-VO2/TiO2 thin films. This work offers a better understanding of the mechanism of MIT in the strained VO2 films. PMID:26975328
Structural changes in plasma membranes prepared from irradiated Chinese hamster V79 cells as revealed by Raman spectroscopy

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

Verma, S.P.; Sonwalkar, N.

1991-04-01

The effect of gamma irradiation on the integrity of plasma membranes isolated from Chinese hamster V79 cells was investigated by Raman spectroscopy. Plasma membranes of control V79 cells show transitions between {minus}10 and 5{degree}C (low-temperature transition), 10 and 22{degree}C (middle-temperature transition), and 32 and 40{degree}C (high-temperature transition). Irradiation (5 Gy) alters these transitions markedly. First, the low-temperature transition shifts to higher temperature (onset and completion temperatures 4 and 14{degree}C). Second, the middle-temperature transition shifts up to the range of about 20-32{degree}C, but the width remains unchanged. Third, the higher temperature transition broadens markedly and shifts to the range of aboutmore » 15-40{degree}C. Protein secondary structure as determined by least-squares analysis of the amide I bands shows 36% total helix, 55% total beta-strand, and 9% turn plus undefined for control plasma membrane proteins. Plasma membrane proteins of irradiated V79 cells show an increase in total helix (40 and 45% at 5 and 10 Gy, respectively) and a decrease in the total beta-strand (48 and 44% at 5 and 10 Gy, respectively) structures. The qualitative analysis of the Raman features of plasma membranes and model compounds in the 1600 cm-1 region, assigned to tyrosine groups, revealed that irradiation alters the microenvironment of these groups. We conclude that the radiation dose used in the survival range of Chinese hamster V79 cells can cause damage to plasma membrane proteins without detectable lipid peroxidation, and that the altered proteins react differently with lipids, yielding a shift in the thermal transition properties.« less
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
Magnetic transition temperatures follow crystallographic symmetry in Samarium under high-pressures and low-temperatures

DOE PAGES

Vohra, Yogesh K.; Tsoi, Georgiy M.; Johnson, Craig R.

2016-12-21

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating differentmore » magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm → dhcp → fcc/dist.fcc → hP3 structure sequence at high-pressures and low-temperatures.« less
Magnetic transition temperatures follow crystallographic symmetry in Samarium under high-pressures and low-temperatures

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

Vohra, Yogesh K.; Tsoi, Georgiy M.; Johnson, Craig R.

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating differentmore » magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm → dhcp → fcc/dist.fcc → hP3 structure sequence at high-pressures and low-temperatures.« less
Magnetic transition temperatures follow crystallographic symmetry in samarium under high-pressures and low-temperatures

NASA Astrophysics Data System (ADS)

Johnson, Craig R.; Tsoi, Georgiy M.; Vohra, Yogesh K.

2017-02-01

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating different magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm → dhcp → fcc/dist.fcc → hP3 structure sequence at high-pressures and low-temperatures.

Magnetic transition temperatures follow crystallographic symmetry in samarium under high-pressures and low-temperatures.

PubMed

Johnson, Craig R; Tsoi, Georgiy M; Vohra, Yogesh K

2017-02-15

Magnetic ordering temperatures in rare earth metal samarium (Sm) have been studied using an ultrasensitive electrical transport measurement technique in a designer diamond anvil cell to high-pressure up to 47 GPa and low-temperature to 10 K. The two magnetic transitions at 106 K and 14 K in the α-Sm phase, attributed to antiferromagnetic ordering on hexagonal and cubic layers respectively, collapse in to one magnetic transition near 10 GPa when Sm assumes a double hexagonal close packed (dhcp) phase. On further increase in pressure above 34 GPa, the magnetic transitions split again as Sm adopts a hexagonal-hP3 structure indicating different magnetic transition temperatures for different crystallographic sites. A model for magnetic ordering for the hexagonal-hP3 phase in samarium has been proposed based on the experimental data. The magnetic transition temperatures closely follow the crystallographic symmetry during α-Sm → dhcp → fcc/dist.fcc → hP3 structure sequence at high-pressures and low-temperatures.
Polarized light microscopy study on the reentrant phase transition in a (Ba 1–xK x)Fe 2As 2 single crystal with x = 0.24

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

Liu, Yong; Tanatar, Makariy A.; Timmons, Erik

In this study, a sequence of structural/magnetic transitions on cooling is reported in the literature for hole-doped iron-based superconductor (Ba 1–xK x)Fe 2As 2 with x = 0.24. By using polarized light microscopy, we directly observe the formation of orthorhombic domains in (Ba 1–xK x)Fe 2As 2 (x = 0.24) single crystal below a temperature of simultaneous structural/magnetic transition T N ~ 80 K. The structural domains vanish below ~30 K, but reappear below T = 15 K. Our results are consistent with reentrance transformation sequence from high-temperature tetragonal (HTT) to low temperature orthorhombic (LTO1) structure at T N ~more » 80 K, LTO1 to low temperature tetragonal (LTT) structure at T c ~ 25 K, and LTT to low temperature orthorhombic (LTO2) structure at T ~ 15 K.« less
Polarized light microscopy study on the reentrant phase transition in a (Ba 1–xK x)Fe 2As 2 single crystal with x = 0.24

DOE PAGES

Liu, Yong; Tanatar, Makariy A.; Timmons, Erik; ...

2016-11-09

In this study, a sequence of structural/magnetic transitions on cooling is reported in the literature for hole-doped iron-based superconductor (Ba 1–xK x)Fe 2As 2 with x = 0.24. By using polarized light microscopy, we directly observe the formation of orthorhombic domains in (Ba 1–xK x)Fe 2As 2 (x = 0.24) single crystal below a temperature of simultaneous structural/magnetic transition T N ~ 80 K. The structural domains vanish below ~30 K, but reappear below T = 15 K. Our results are consistent with reentrance transformation sequence from high-temperature tetragonal (HTT) to low temperature orthorhombic (LTO1) structure at T N ~more » 80 K, LTO1 to low temperature tetragonal (LTT) structure at T c ~ 25 K, and LTT to low temperature orthorhombic (LTO2) structure at T ~ 15 K.« less
Local structural mechanism for frozen-in dynamics in metallic glasses

NASA Astrophysics Data System (ADS)

Liu, X. J.; Wang, S. D.; Wang, H.; Wu, Y.; Liu, C. T.; Li, M.; Lu, Z. P.

2018-04-01

The nature of the glass transition is a fundamental and long-standing intriguing issue in the condensed-matter physics and materials science community. In particular, the structural response by which a liquid is arrested dynamically to form a glass or amorphous solid upon approaching its freezing temperature [the glass transition temperature (Tg)] remains unclear. Various structural scenarios in terms of the percolation theory have been proposed recently to understand such a phenomenon; however, there is still no consensus on what the general percolation entity is and how the entity responds to the sudden slowdown dynamics during the glass transition. In this paper, we demonstrate that one-dimensional local linear ordering (LLO) is a universal structural motif associated with the glass transition for various metallic glasses. The quantitative evolution of LLO with temperature indicates that a percolating LLO network forms to serve as the backbone of the rigid glass solid when the temperature approaches the freezing point, resulting in the frozen-in dynamics accompanying the glass transition. The percolation transition occurs by pinning different LLO networks together, which only needs the introduction of a small number of "joint" atoms between them, and therefore the energy expenditure is very low.
Premartensitic transition and relevant magnetic effects in Ni50Mn34In15.5Al0.5 alloy

PubMed Central

Wu, Yuqin; Guo, Shaopu; Yu, Shuyun; Cheng, Hui; Wang, Ruilong; Xiao, Haibo; Xu, Lingfang; Xiong, Rui; Liu, Yong; Xia, Zhengcai; Yang, Changping

2016-01-01

Resistance measurement, in situ optical microscopic observation, thermal and magnetic measurements have been carried out on Ni50Mn34In15.5Al0.5 alloy. The existence of a pronounced premartensitic transition prior to martensitic transition can be characterized by microstructure evolution as well as exothermic peak and smooth decrease of resistance and magnetization with obvious hysteresis over a wide temperature range upon cooling. Consequently, the alloy undergoes two successive magneto-structural transitions consisting of premartensitic and martensitic transitions. Magnetoelastic coupling between magnetic and structural degrees of freedom would be responsible for the appearance of premartensitic transition, as evinced by the distinct shift of transitions temperatures to lower temperature with external applied field of 50 kOe. The inverse premartensitic transition induced by magnetic field results in large magnetoresistance, and contributes to the enhanced inverse magnetocaloric effect through enlarging the peak value and temperature interval of magnetic entropy change ΔSm. PMID:27183331
Gradient structure-induced temperature responsiveness in styrene/methyl methacrylate gradient copolymers micelles.

PubMed

Zheng, Chao; Huang, Haiying; He, Tianbai

2014-02-01

In this work, micelles are formed by gradient copolymer of styrene and methyl methacrylate in acetone-water mixture and their temperature responsiveness is investigated in a narrow range near room temperature. Three different kinds of structural transitions could be induced by temperature: unimers to micelle transition, shrinkage/stretching of micelles, and morphological transition from spherical micelles to vesicles. In addition, a model analysis on the interface of gradient copolymer micelle is made to better understand these phenomena. It is found that both position and composition of the interface could alter in response to the change in temperature. According to the experiments and model analysis, it is proposed that temperature responsiveness might be an intrinsic and universal property of gradient copolymer micelles, which only originates from the gradient structure. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Structural and magnetic phase transitions in gadolinium under high pressures and low temperatures

NASA Astrophysics Data System (ADS)

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

2014-10-01

High pressure structural transition studies have been carried out on rare earth metal gadolinium in a diamond anvil cell at room temperature to 169 GPa. Gadolinium has been compressed to 38% of its initial volume at this pressure. With increasing pressure, a crystal structure sequence of hcp → Sm-type → dhcp → fcc → dfcc → monoclinic has been observed in our studies on gadolinium. The measured equation of state of gadolinium is presented to 169 GPa at ambient temperature. Magnetic ordering temperature of gadolinium has been studied using designer diamond anvils to a pressure of 25 GPa and a temperature of 10 K. The magnetic ordering temperature has been determined from the four-point electrical resistivity measurements carried out on gadolinium. Our experiments show that the magnetic transition temperature decreases with increasing pressure to 19 GPa and then increases when gadolinium is subjected to higher pressures.
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
Close correlation between magnetic properties and the soft phonon mode of the structural transition in BaFe 2 As 2 and SrFe 2 As 2

DOE PAGES

Parshall, D.; Pintschovius, L.; Niedziela, Jennifer L.; ...

2015-04-27

Pmore » arent compounds of Fe-based superconductors undergo a structural phase transition from a tetragonal to an orthorhombic structure. We investigated the temperature dependence of the frequencies of TA phonons that extrapolate to the shear vibrational mode at the zone center, which corresponds to the orthorhombic deformation of the crystal structure at low temperatures in BaFe 2 As 2 and SrFe 2 As 2 . We found that acoustic phonons at small wave vectors soften gradually towards the transition from high temperatures, tracking the increase of the size of slowly fluctuating magnetic domains. On cooling below the transition to base temperature the phonons harden, following the square of the magnetic moment (which we find is proportional to the anisotropy gap). Finally, our results provide evidence for close correlation between magnetic and phonon properties in Fe-based superconductors.« less
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.
Lattice parameters and structural phase transition of lanthanum titanate perovskite, La0.68(Ti0.95,Al0.05)O3.

PubMed

Ali, Roushown; Yashima, Masatomo

2003-05-01

Lattice parameters and the structural phase transition of La(0.68)(Ti(0.95),Al(0.05))O(3) have been investigated in situ in the temperature range 301-689 K by the synchrotron radiation powder diffraction (SR-PD) technique. High-angular-resolution SR-PD is confirmed to be a powerful technique for determining precise lattice parameters around a phase-transition temperature. The title compound exhibits a reversible phase transition between orthorhombic and tetragonal phases at 622.3 +/- 0.6 K. The following results were obtained: (i) the lattice parameters increased continuously with temperature, while the b/a ratio decreased continuously with temperature and became unity at the orthorhombic-tetragonal transition point; (ii) no hysteresis was observed between the lattice-parameter values measured on heating and on cooling. Results (i) and (ii) indicate that the orthorhombic-tetragonal phase transition is continuous and reversible. The b/a ratio is found to exhibit a more continuous temperature evolution than does the order parameter for a typical second-order phase transition based on Landau theory.
VO{sub 2} (A): Reinvestigation of crystal structure, phase transition and crystal growth mechanisms

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

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

2014-05-01

Well crystallized VO{sub 2} (A) microrods were grown via a single step hydrothermal reaction in the presence of V{sub 2}O{sub 5} and oxalic acid. With the advantage of high crystalline samples, we propose P4/ncc as an appropriate space group at room temperature. From morphological studies, we found that the oriented attachment and layer by layer growth mechanisms are responsible for the formation of VO{sub 2} (A) micro rods. The structural and electronic transitions in VO{sub 2} (A) are strongly first order in nature, and a marked difference between the structural transition temperatures and electronic transitions temperature was evidenced. The reversiblemore » intra- (LTP-A to HTP-A) and irreversible inter- (HTP-A to VO{sub 2} (M1)) structural phase transformations were studied by in-situ powder X-ray diffraction. Attempts to increase the size of the VO{sub 2} (A) microrods are presented and the possible formation steps for the flower-like morphologies of VO{sub 2} (M1) are described. - Graphical abstract: Using a single step and template free hydrothermal synthesis, well crystallized VO{sub 2} (A) microrods were prepared and the P4/ncc space group was assigned to the room temperature crystal structure. Reversible and irreversible phase transitions among different VO{sub 2} polymorphs were identified and their progressive nature was highlighted. Attempts to increase the microrods size, involving layer by layer formation mechanisms, are presented. - Highlights: • Highly crystallized VO{sub 2} (A) microrods were grown via a single step hydrothermal process. • The P4/ncc space group was determined for VO{sub 2} (A) at room temperature. • The electronic structure and progressive nature of the structural phase transition were investigated. • A weak coupling between structural and electronic phase transitions was identified. • Different crystallite morphologies were discussed in relation with growth mechanisms.« less
On the pressure and temperature dependent ductile, brittle nature of SmS1-xSex semiconductor

NASA Astrophysics Data System (ADS)

Shriya, S.; Khan, E.; Khenata, R.; Varshney, Dinesh

2018-04-01

The high-pressure structural phase transition and pressure as well temperature induced elastic properties of rocksalt to CsCl structures of SmS1-xSex (x = 0, 0.11, 0.44, 1) compound have been performed using effective interionic interaction potential with emphasis on charge transfer interactions and covalent contribution. Estimated values of phase transition pressure and the volume discontinuity in pressure-volume phase diagram indicate the structural phase transition from ZnS to NaCl structure. From the investigations of elastic constants the pressure (temperature) dependent volume collapse/expansion, melting temperature TM, Hardness (HV), Poisson's ratio ν and Pugh ratio ϕ (= BT/GH) the SmS1-xSex (x = 0, 0.11, 0.44, 1) lattice infers mechanical stiffening, thermal softening, and ductile (brittle) nature.
Structural and elastic properties of InX (X = P, As, Sb) at pressure and room temperature

NASA Astrophysics Data System (ADS)

Pawar, Pooja; Singh, Sadhna

2018-06-01

We have investigated the pressure-induced phase transition of InX (X = P, As, Sb) from Zinc-Blende (ZB) to NaCl structure by using realistic interaction potential model involving the effect of temperature. This model consists of Coulomb interaction, three-body interaction and short-range overlap repulsive interaction upto the second nearest neighbor involving temperature. Phase-transition pressure is associated with a sudden collapse in volume, showing the incidence of first-order phase transition. The phase-transition pressure is associated with volume collapses, and the elastic constants obtained from the present model indicate good agreement with the available experimental and theoretical data.
Structural and magnetic phase transitions in gadolinium under high pressures and low temperatures

DOE PAGES

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

2014-11-07

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

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

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

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

NASA Astrophysics Data System (ADS)

Susan, Anju; Joshi, Kavita

2014-04-01

Melting in finite size systems is an interesting but complex phenomenon. Many factors affect melting and owing to their interdependencies it is a challenging task to rationalize their roles in the phase transition. In this work, we demonstrate how structural motif of the ground state influences melting transition in small clusters. Here, we report a case with clusters of aluminum and gallium having same number of atoms, valence electrons, and similar structural motif of the ground state but drastically different melting temperatures. We have employed Born-Oppenheimer molecular dynamics to simulate the solid-like to liquid-like transition in these clusters. Our simulations have reproduced the experimental trends fairly well. Further, the detailed analysis of isomers has brought out the role of the ground state structure and underlying electronic structure in the finite temperature behavior of these clusters. For both clusters, isomers accessible before cluster melts have striking similarities and does have strong influence of the structural motif of the ground state. Further, the shape of the heat capacity curve is similar in both the cases but the transition is more spread over for Al36 which is consistent with the observed isomerization pattern. Our simulations also suggest a way to characterize transition region on the basis of accessibility of the ground state at a specific temperature.
Positron Annihilation Measurements of High Temperature Superconductors

NASA Astrophysics Data System (ADS)

Jung, Kang

1995-01-01

The temperature dependence of positron annihilation parameters has been measured for basic YBCO, Dy-doped, and Pr-doped superconducting compounds. The physical properties, such as crystal structure, electrical resistance, and critical temperature, have been studied for all samples. In the basic YBCO and Dy-doped samples, the defect -related lifetime component tau_{2 } was approximately constant from room temperature to above the critical temperature and then showed a step -like decrease in the temperature range 90K { ~} 40K. No significant temperature dependence was found in the short- and long-lifetime components, tau_{1} and tau_{3}. The x-ray diffraction data showed that the crystal structure of these two samples was almost the same. These results indicated that the electronic structure changed below the critical temperature. No transition was observed in the Pr-doped YBCO sample. The advanced computer program "PFPOSFIT" for positron lifetime analysis was modified to run on the UNIX system of the University of Utah. The destruction of superconductivity with Pr doping may be due to mechanisms such as hole filling or hole localization of the charge carriers and may be related to the valence state of the Pr ion. One-parameter analyses like the positron mean lifetime parameter and the Doppler line shape parameter S also have been studied. It was found that a transition in Doppler line shape parameter S was associated with the superconducting transition temperature in basic YBCO, Dy -doped, and 0.5 Pr-doped samples, whereas no transition was observed in the nonsuperconducting Pr-doped sample. The Doppler results indicate that the average electron momentum at the annihilation sites increases as temperature is lowered across the superconducting transition range and that electronic structure change plays an important role in high temperature superconductivity.
Investigation of phase transitions in LiK 1- x(NH 4) xSO 4 mixed crystal

NASA Astrophysics Data System (ADS)

Freire, P. T. C.; Paraguassu, W.; Silva, A. P.; Pilla, O.; Teixeira, A. M. R.; Sasaki, J. M.; Mendes Filho, J.; Guedes, I.; Melo, F. E. A.

1999-02-01

We present Raman scattering results on LiK 1- x(NH 4) xSO 4 mixed crystal for temperatures between 100 and 300 K. We observed that in this temperature range the crystal undergoes two different phase transitions, which we call Bansal and Tomaszewski phase transitions. The introduction of ammonium ions in the potassium sites increases the C 66→C 3v4 (Bansal) phase transition temperature and decreases the Tomaszewski phase transition temperature. Finally, the most impressive effect of the presence of ammonium impurity in the LiKSO 4 structure is the decrease in the temperature hysteresis of Bansal phase transition and the almost complete destruction of hysteresis in the Tomaszewski phase transition, leading to a high temperature range of stability of the trigonal phase.
Presence of Peierls pairing and absence of insulator-to-metal transition in VO2 (A): a structure-property relationship study.

PubMed

Popuri, S R; Artemenko, A; Decourt, R; Villesuzanne, A; Pollet, M

2017-03-01

Layered vanadium oxides have been extensively explored due to their interesting metal-insulator transitions and energy conversion/storage applications. In the present study, we have successfully synthesized VO 2 (A) polymorph powder samples by a single-step hydrothermal synthesis process and consolidated them using spark plasma sintering. The structural and electronic properties of VO 2 (A) are measured over a large temperature range from liquid helium, across the structural transition (400-440 K) and up to 500 K. The structural analysis around this transition reveals an antiferrodistorsive to partially ferrodistorsive ordering upon cooling. It is followed by a progressive antiferromagnetic spin pairing which fully settles at about 150 K. The transport measurements show that, in contrast to the rutile archetype VO 2 (R/M1), the structural transition comes with a transition from semiconductor to band-type insulator. Under these circumstances, we propose a scenario with a high temperature antiferrodistorsive paramagnetic semiconducting phase, followed by an intermediate regime with a partially ferrodistorsive paramagnetic semiconducting phase, and finally a low temperature partially ferrodistorsive antiferromagnetic band insulator phase with a possible V-V Peierls-type pairing.

Substrate effects on photoluminescence and low temperature phase transition of methylammonium lead iodide hybrid perovskite thin films

NASA Astrophysics Data System (ADS)

Shojaee, S. A.; Harriman, T. A.; Han, G. S.; Lee, J.-K.; Lucca, D. A.

2017-07-01

We examine the effects of substrates on the low temperature photoluminescence (PL) spectra and phase transition in methylammonium lead iodide hybrid perovskite (CH3NH3PbI3) thin films. Structural characterization at room temperature with X-ray diffraction (XRD), scanning electron microscopy (SEM), and Raman spectroscopy indicated that while the chemical structure of films deposited on glass and quartz was similar, the glass substrate induced strain in the perovskite films and suppressed the grain growth. The luminescence response and phase transition of the perovskite thin films were studied by PL spectroscopy. The induced strain was found to affect both the room temperature and low temperature PL spectra of the hybrid perovskite films. In addition, it was found that the effects of the glass substrate inhibited a tetragonal to orthorhombic phase transition such that it occurred at lower temperatures.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Avdontceva, Margarita S.; Zolotarev, Andrey A.; Krivovichev, Sergey V., E-mail: s.krivovichev@spbu.ru

High-temperature phase transition of synthetic kogarkoite, Na{sub 3}SO{sub 4}F, has been studied by high-temperature X-ray powder and single-crystal diffraction. The temperature of the phase transition can be estimated as 112.5±12.5 °C. The low-temperature phase, α-Na{sub 3}SO{sub 4}F, at 293 K, is monoclinic, P2{sub 1}/m, a=18.065(3), b=6.958(1), c=11.446(1) Å, β=107.711(1)°, Z=12. The structure contains thirteen symmetrically independent Na sites with coordination numbers varying from 6 to 8, and six independent S sites. The high-temperature β-phase at 423 K is rhombohedral, R-3m, a=6.94(1), c=24.58(4) Å, Z=9. The crystal structure of both polymorphs of Na{sub 3}SO{sub 4}F can be described as a 9Rmore » antiperovskite polytype based upon triplets of face-sharing [FNa{sub 6}] octahedra linked into a three-dimensional framework by sharing corners. In the α-modification, the SO{sub 4} tetrahedra are completely ordered and located in the framework cavities. In the β-modification, there are only two symmetrically independent Na atoms in the structure. The main difference between the structures of the α- and β-phases is the degree of ordering of the SO{sub 4} tetrahedra: in the α-modification, they are completely ordered, whereas, in the β-modification, the complete disorder is observed, which is manifested in a number of low-occupied O sites around fully occupied S sites. The phase transition is therefore has an order–disorder character and is associated with the decrease of structural complexity measured as an information content per unit cell [577.528 bits for the low- (α) and 154.830 bits for the high- (β) temperature modifications]. - Graphical abstract: High-temperature phase transition of synthetic kogarkoite, Na{sub 3}SO{sub 4}F, revealed the existence of the monoclinic-to-rhombohedral phase transition at 112.5±12.5 °C. The phase transition has an order–disorder character and is associated with the decrease of structural complexity. - Highlights: • Phase transition in Na{sub 3}SO{sub 4}F (kogarkoite) has an order–disorder character. • Antiperovskite framework of F-centered octahedra has a high stability. • Information-based structural complexity decreases across the phase transition.« less
Low-temperature structure transition in hexagonal LuFeO3

NASA Astrophysics Data System (ADS)

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

2014-03-01

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

NASA Astrophysics Data System (ADS)

Barraza-Lopez, Salvador; Kaloni, Thaneshwor P.; Poudel, Shiva P.; Kumar, Pradeep

2018-01-01

Coordination-related, two-dimensional (2D) structural phase transitions are a fascinating facet of two-dimensional materials with structural degeneracies. Nevertheless, a unified theoretical account of these transitions remains absent, and the following points are established through ab initio molecular dynamics and 2D discrete clock models here: Group-IV monochalcogenide (GeSe, SnSe, SnTe,...) monolayers have four degenerate structural ground states, and a phase transition from a threefold coordinated onto a fivefold coordinated structure takes place at finite temperature. On unstrained samples, this phase transition requires lattice parameters to evolve freely. A fundamental energy scale J permits understanding this transition, and numerical results indicate a transition temperature Tc of about 1.41 J . Numerical data provides a relation among the experimental (rhombic) parameter 〈Δ α 〉 [Chang et al., Science 353, 274 (2016), 10.1126/science.aad8609] and T of the form 〈Δ α 〉 =Δ α (T =0 ) (1-T /Tc)β , with a critical exponent β ≃1 /3 that coincides with experiment. It is also shown that 〈Δ α 〉 is temperature independent in another theoretical work [Fei et al., Phys. Rev. Lett. 117, 097601 (2016), 10.1103/PhysRevLett.117.097601], and thus incompatible with experiment. Tc and the orientation of the in-plane intrinsic electric dipole can be controlled by moderate uniaxial tensile strain, and a modified discrete clock model describes the transition on strained samples qualitatively. An analysis of out-of-plane fluctuations and a discussion of the need for van der Waals corrections to describe these materials are given too. These results provide an experimentally compatible framework to understand structural phase transitions in 2D materials and their effects on material properties.
Local-structure change rendered by electronic localization-delocalization transition in cerium-based metallic glasses

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

NASA Astrophysics Data System (ADS)

Hu, Dandan; Ronhovde, Peter; Nussinov, Zohar

2012-12-01

We examine phase transitions between the “easy,” “hard,” and “unsolvable” phases when attempting to identify structure in large complex networks (“community detection”) in the presence of disorder induced by network “noise” (spurious links that obscure structure), heat bath temperature T, and system size N. The partition of a graph into q optimally disjoint subgraphs or “communities” inherently requires Potts-type variables. In earlier work [Philos. Mag.1478-643510.1080/14786435.2011.616547 92, 406 (2012)], when examining power law and other networks (and general associated Potts models), we illustrated that transitions in the computational complexity of the community detection problem typically correspond to spin-glass-type transitions (and transitions to chaotic dynamics in mechanical analogs) at both high and low temperatures and/or noise. The computationally “hard” phase exhibits spin-glass type behavior including memory effects. The region over which the hard phase extends in the noise and temperature phase diagram decreases as N increases while holding the average number of nodes per community fixed. This suggests that in the thermodynamic limit a direct sharp transition may occur between the easy and unsolvable phases. When present, transitions at low temperature or low noise correspond to entropy driven (or “order by disorder”) annealing effects, wherein stability may initially increase as temperature or noise is increased before becoming unsolvable at sufficiently high temperature or noise. Additional transitions between contending viable solutions (such as those at different natural scales) are also possible. Identifying community structure via a dynamical approach where “chaotic-type” transitions were found earlier. The correspondence between the spin-glass-type complexity transitions and transitions into chaos in dynamical analogs might extend to other hard computational problems. In this work, we examine large networks (with a power law distribution in cluster size) that have a large number of communities (q≫1). We infer that large systems at a constant ratio of q to the number of nodes N asymptotically tend towards insolvability in the limit of large N for any positive T. The asymptotic behavior of temperatures below which structure identification might be possible, T×=O[1/lnq], decreases slowly, so for practical system sizes, there remains an accessible, and generally easy, global solvable phase at low temperature. We further employ multivariate Tutte polynomials to show that increasing q emulates increasing T for a general Potts model, leading to a similar stability region at low T. Given the relation between Tutte and Jones polynomials, our results further suggest a link between the above complexity transitions and transitions associated with random knots.
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
Longitudinal Proximity Effect, Lateral Inverse Proximity Effect, and Nonequilibrium Superconductivity in Transition-edge Sensors

NASA Technical Reports Server (NTRS)

Sadleir, John E.

2010-01-01

We have recently shown that normal-metal/superconductor (N/S) bilayer TESs (superconducting Transition-Edge Sensors) exhibit weak-link behavior. Our measurements were explained in terms of a longitudinal proximity effect model in which superconducting order from the higher transition temperature leads is induced into the TES bilayer plane over remarkably long distances (up to 290 micron). Here we extend our understanding to include TESs with added noise-mitigating normal-metal structures (N structures). We explain our results of an effect converse to the longitudinal proximity effect (LoPE), the lateral inverse proximity effect (LaiPE), for which the order parameter in the N/S bilayer is reduced due to the neighboring N structures. We present resistance and critical current measurements as a function of temperature and magnetic field taken on square Mo/Au bilayer TESs with lengths ranging from 8 to 130 micron with and without added N structures. We observe the inverse proximity effect on the bilayer over in-plane distances many tens of microns and find the transition shifts to lower temperature scale approximately as the inverse square of the in-plane N-structure separation distance, without appreciable broadening of the transition width. We find TESs with added Au structures exhibit weak-link behavior as evidenced by exponential temperature dependence of the critical current and Josephson-like oscillations of the critical current with applied magnetic field. We also present evidence for nonequilbrium superconductivity and estimate a quasiparticle lifetime of 1.8 x 10(exp -10) s for the bilayer. The LoPE model is also used to explain the increased conductivity at temperatures above the bilayer's steep resistive transition
Longitudinal Proximity Effect, Lateral Inverse Proximity Effect, and Nonequilibrium Superconductivity in Transition-Edge Sensors

NASA Technical Reports Server (NTRS)

Sadleir, John E.

2010-01-01

We have recently shown that normal-metal/superconductor (N /S) bilayer TESs (superconducting Transition-Edge Sensors) exhibit weak-link behavior. Our measurements were explained in terms of a longitudinal proximity effect model in which superconducting order from the higher transition temperature leads is induced into the TES bilayer plane over remarkably long distances (up to 290 micron). Here we extend our understanding to include TESs with added noise-mitigating normal-metal structures (N structures). We explain our results in terms of an effect converse to the longitudinal proximity effect (LoPE), the lateral inverse proximity effect (LaiPE), for which the order parameter in the N /S bilayer is reduced due to the neighboring N structures. We present resistance and critical current measurements as a function of temperature and magnetic field taken on square Mo/Au bilayer TESs with lengths ranging from 8 to 130 micron with and without added N structures. We observe the inverse proximity effect on the bilayer over in-plane distances many tens of microns and find the transition shifts to lower temperatures scale approximately as the inverse square of the in-plane N-structure separation distance, without appreciable broadening of the transition width. We find TESs with added Au structures exhibit weak-link behavior as evidenced by exponential temperature dependence of the critical current and Josephson-like oscillations of the critical current with applied magnetic field. We also present evidence for nonequilbrium superconductivity and estimate a quasiparticle lifetime of 1.8 x 10(exp -10) s for the bilayer. The LoPE model is also used to explain the increased conductivity at temperatures above the bilayer's steep resistive transition.
Effects of temperature and electric field on order parameters in ferroelectric hexagonal manganites

NASA Astrophysics Data System (ADS)

Zhang, C. X.; Yang, K. L.; Jia, P.; Lin, H. L.; Li, C. F.; Lin, L.; Yan, Z. B.; Liu, J.-M.

2018-03-01

In Landau-Devonshire phase transition theory, the order parameter represents a unique property for a disorder-order transition at the critical temperature. Nevertheless, for a phase transition with more than one order parameter, such behaviors can be quite different and system-dependent in many cases. In this work, we investigate the temperature (T) and electric field (E) dependence of the two order parameters in improper ferroelectric hexagonal manganites, addressing the phase transition from the high-symmetry P63/mmc structure to the polar P63cm structure. It is revealed that the trimerization as the primary order parameter with two components: the trimerization amplitude Q and phase Φ, and the spontaneous polarization P emerging as the secondary order parameter exhibit quite different stability behaviors against various T and E. The critical exponents for the two parameters Q and P are 1/2 and 3/2, respectively. As temperature increases, the window for the electric field E enduring the trimerization state will shrink. An electric field will break the Z2 part of the Z2×Z3 symmetry. The present work may shed light on the complexity of the vortex-antivortex domain structure evolution near the phase transition temperature.
Glass transition of anhydrous starch by fast scanning calorimetry.

PubMed

Monnier, Xavier; Maigret, Jean-Eudes; Lourdin, Denis; Saiter, Allisson

2017-10-01

By means of fast scanning calorimetry, the glass transition of anhydrous amorphous starch has been measured. With a scanning rate of 2000Ks -1 , thermal degradation of starch prior to the glass transition has been inhibited. To certify the glass transition measurement, structural relaxation of the glassy state has been investigated through physical aging as well as the concept of limiting fictive temperature. In both cases, characteristic enthalpy recovery peaks related to the structural relaxation of the glass have been observed. Thermal lag corrections based on the comparison of glass transition temperatures measured by means of differential and fast scanning calorimetry have been proposed. The complementary investigations give an anhydrous amorphous starch glass transition temperature of 312±7°C. This estimation correlates with previous extrapolation performed on hydrated starches. Copyright © 2017 Elsevier Ltd. All rights reserved.
Spectroscopic study of native defects in the semiconductor to metal phase transition in V2O5 nanostructure

NASA Astrophysics Data System (ADS)

Basu, Raktima; Dhara, Sandip

2018-04-01

Vanadium is a transition metal with multiple oxidation states and V2O5 is the most stable form among them. Besides catalysis, chemical sensing, and photo-chromatic applications, V2O5 is also reported to exhibit a semiconductor to metal transition (SMT) at a temperature range of 530-560 K. Even though there are debates in using the term "SMT" for V2O5, the metallic behavior above the transition temperature and its origin are of great interest in the scientific community. In this study, V2O5 nanostructures were deposited on a SiO2/Si substrate by the vapour transport method using Au as a catalyst. Temperature dependent electrical measurement confirms the SMT in V2O5 without any structural change. Temperature dependent photoluminescence analysis proves the appearance of oxygen vacancy related peaks due to reduction of V2O5 above the transition temperature, as also inferred from temperature dependent Raman spectroscopic studies. The newly evolved defect levels in the V2O5 electronic structure with increasing temperature are also understood from the downward shift of the bottom most split-off conduction bands due to breakdown of pdπ bonds leading to metallic behavior in V2O5 above the transition temperature.
Structure family and polymorphous phase transition in the compounds with soft sublattice: Cu{sub 2}Se as an example

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

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

Quite a few interesting but controversial phenomena, such as simple chemical composition but complex structures, well-defined high-temperature cubic structure but intriguing phase transition, coexist in Cu{sub 2}Se, originating from the relatively rigid Se framework and “soft” Cu sublattice. However, the electrical transport properties are almost uninfluenced by such complex substructures, which make Cu{sub 2}Se a promising high-performance thermoelectric compound with extremely low thermal conductivity and good power factor. Our work reveals that the crystal structure of Cu{sub 2}Se at the temperature below the phase-transition point (∼400 K) should have a group of candidate structures that all contain a Se-dominated face-centered-cubic-likemore » layered framework but nearly random site occupancy of atoms from the “soft” Cu sublattice. The energy differences among those structures are very low, implying the coexistence of various structures and thus an intrinsic structure complexity with a Se-based framework. Detailed analyses indicate that observed structures should be a random stacking of those representative structure units. The transition energy barriers between each two of those structures are estimated to be zero, leading to a polymorphous phase transition of Cu{sub 2}Se at increasing temperature. Those are all consistent with experimental observations.« less
High temperature extended x-ray absorption fine structure study of multiferroic BiFeO3

NASA Astrophysics Data System (ADS)

Raghavendra Reddy, V.; Meneghini, Carlo; Kothari, Deepti; Gupta, Ajay; Aquilanti, Giuliana

2012-08-01

Local atomic structure modifications around Fe atoms in polycrystalline multiferroic BiFeO3 are studied by Fe K edge x-ray absorption spectroscopy as a function of temperature across the Néel temperature (TN = 643 K) in order to reveal local structure modifications related to the magnetic transition. This work demonstrates that on crossing TN the local structure around Fe shows peculiar changes: the Fe-O bond lengths get shorter, the ligand symmetry increases and the Fe-O bond length disorder (σ2) deviates from Debye behaviour. These results suggest that the structural transition at the ferroelectric Curie temperature (TC = 1103 K) is anticipated by early local rearrangement of the structure starting already at TN.
Structural and semiconductor-to-metal transitions of double-perovskite cobalt oxide Sr2-xLaxCoTiO6-δ with enhanced thermoelectric capability

NASA Astrophysics Data System (ADS)

Sugahara, Tohru; Ohtaki, Michitaka

2011-08-01

The thermoelectric properties of double-perovskite oxide Sr2-xLaxCoTiO6-δ were revealed to vary anomalously with the La concentration, plausibly due to a structural transition found in this study. Although the temperature dependence of the resistivity and thermopower of the present oxide showed a semiconductor-to-metal transition similar to those observed for other perovskite-related Co oxides such as Sr1-xYxCoO3-δ, the transition temperature was more than 350 K higher, implying considerable stabilization of the low-spin state of Co ions in the double-perovskite oxide. Consequently, the operating temperature range of the oxide for potential thermoelectric applications was significantly expanded toward higher temperatures.
Study of structural morphologies of thermoresponsive diblock AB and triblock BAB copolymers (A = poly(N-isopropylacrylamide), B = polystyrene)

NASA Astrophysics Data System (ADS)

Rodríguez-Hidalgo, María del Rosario; Soto-Figueroa, César; Vicente, Luis

2018-03-01

Structural morphologies of diblock AB and triblock BAB copolymers (A = poly(N-isopropylacrylamide), B = polystyrene) in aqueous environment have been investigated by dissipative particle dynamics (DPD). In triblock copolymers insoluble PS blocks contract while soluble pNIPAM blocks stay at the periphery forming looped chains as corona. As the temperature is increased there is a continuous morphological transition and micelles form ellipsoidal structures with segregated polymer zones. The phase transition of looped pNIPAM chains occurs at lower temperature than for linear chains and within broader temperature range. It is discussed how the chain topology of pNIPAM affects the phase transition.
Direct measurement of the low temperature spin state transitions in La1-xSrxCoO3 (0.05 < x < 0.3)

NASA Astrophysics Data System (ADS)

Gulec, A.; Klie, R. F.

2014-12-01

Sr-doped LaCoO3 has a complex magnetic phase diagram, which is believed to be directly correlated to changes in the crystal structure and ordering of the Co3+ spin states. In this work, we study the low temperature Co3+-ion spin state transitions in Sr-doped LaCoO3 around the critical doping concentration where a metal to insulator transition has been observed using electron energy-loss spectroscopy of the O K-edge combined with the Co L-edge fine structure. We measure the local spin state of the Co3+-ions and we demonstrate that the Co3+ spin-state transition only occurs in La0.95Sr0.05CoO3 single-crystal materials in the temperature range accessible by LN2 in-situ cooling, while no structural symmetry change is observed. The presence of this low-temperature spin-state transition in La1-xSrxCoO3 (x < 0.17) has been proposed as the origin of the percolative magnetic ordering in doped LaCoO3.
Effect of Internal Pressure and Temperature on Phase Transitions in Perovskite Oxides: The Case of the Solid Oxide Fuel Cell Cathode Materials of the La2-xSrxCoTiO6 Series.

PubMed

Gómez-Pérez, Alejandro; Hoelzel, Markus; Muñoz-Noval, Álvaro; García-Alvarado, Flaviano; Amador, Ulises

2016-12-19

The symmetry of the room-temperature (RT) structure of title compounds La 2-x Sr x CoTiO 6-δ changes with x, from P2 1 /n (0 ≤ x ≤ 0.2) to Pnma (0.3 ≤ x ≤ 0.5) and to R3̅c (0.6 ≤ x ≤ 1). For x = 1 the three pseudocubic cell parameters become very close suggesting a transition to a cubic structure for higher Sr contents. Similar phase transitions were expected to occur on heating, paralleling the effect of internal pressure induced by substitution of La 3+ by Sr 2+ . However, only some of these aforementioned transitions have been thermally induced. The symmetry-adapted modes formalism is used in the structural refinements and fitting of neutron diffraction data recorded from RT to 1273 K. Thus, for x = 1, the out-of-phase tilting of the BO 6 octahedra vanishes progressively on heating, and a cubic structure with Pm3̅m symmetry is found at 1073 K. For lower Sr contents this transition is predicted to occur far above the temperature limit of common experimental setups. The analysis of the evolution of the perovskite tolerance factor, t-factor, with both Sr content and temperature indicates that temperature has a limited ability to release structural stress and thus to enable transitions to more symmetric phases. This is particularly true when compared to the effect of internal pressure induced by substitution of La by Sr. The existence of phase transitions in materials for solid oxide fuel cells that are usually exposed to heating-cooling cycles may have a detrimental effect. This work suggests strategies to stabilize the high-symmetry high-temperature phase of perovskite oxides through internal-pressure chemically induced.
Mobility restrictions and glass transition behaviour of an epoxy resin under confinement.

PubMed

Djemour, A; Sanctuary, R; Baller, J

2015-04-07

Confinement can have a big influence on the dynamics of glass formers in the vicinity of the glass transition. Already 40 to 50 K above the glass transition temperature, thermal equilibration of glass formers can be strongly influenced by the confining substrate. We investigate the linear thermal expansion and the specific heat capacity cp of an epoxy resin (diglycidyl ether of bisphenol A, DGEBA) in a temperature interval of 120 K around the glass transition temperature. The epoxy resin is filled into controlled pore glasses with pore diameters between 4 and 111 nm. Since DGEBA can form H-bonds with silica surfaces, we also investigate the influence of surface silanization of the porous substrates. In untreated substrates a core/shell structure of the epoxy resin can be identified. The glass transition behaviours of the bulk phase and that of the shell phase are different. In silanized substrates, the shell phase disappears. At a temperature well above the glass transition, a second transition is found for the bulk phase - both in the linear expansion data as well as in the specific heat capacity. The cp data do not allow excluding the glass transition of a third phase as being the cause for this transition, whereas the linear expansion data do so. The additional transition temperature is interpreted as a separation between two regimes: above this temperature, macroscopic flow of the bulk phase inside the porous structure is possible to balance the mismatch of thermal expansion coefficients between DGEBA and the substrate. Below the transition temperature, this degree of freedom is hindered by geometrical constraints of the porous substrates. Moreover, this second transition could also be found in the linear expansion data of the shell phase.
Origin of the magnetic transition at 100 K in ɛ-Fe2O3 nanoparticles studied by x-ray absorption fine structure spectroscopy

NASA Astrophysics Data System (ADS)

López-Sánchez, J.; Muñoz-Noval, A.; Castellano, C.; Serrano, A.; del Campo, A.; Cabero, M.; Varela, M.; Abuín, M.; de la Figuera, J.; Marco, J. F.; Castro, G. R.; Rodríguez de la Fuente, O.; Carmona, N.

2017-12-01

The current study unveils the structural origin of the magnetic transition of the ɛ-Fe2O3 polymorph from an incommensurate magnetic order to a collinear ferrimagnetic state at low temperature. The high crystallinity of the samples and the absence of other iron oxide polymorphs have allowed us to carry out temperature-dependent x-ray absorption fine structure spectroscopy experiments out. The deformation of the structure is followed by the Debye-Waller factor for each selected Fe-O and Fe-Fe sub-shell. For nanoparticle sizes between 7 and 15 nm, the structural distortions between the Fete and Fe-D1oc sites are localized in a temperature range before the magnetic transition starts. On the contrary, the inherent interaction between the other sub-shells (named Fe-O1,2 and Fe-Fe1) provokes cooperative magneto-structural changes in the same temperature range. This means that the Fete with Fe-D1oc polyhedron interaction seems to be uncoupled with temperature dealing with these nanoparticle sizes wherein the structural distortions are likely moderate due to surface effects.

Characterization of the low-temperature properties of a simplified protein model

NASA Astrophysics Data System (ADS)

Hagmann, Johannes-Geert; Nakagawa, Naoko; Peyrard, Michel

2014-01-01

Prompted by results that showed that a simple protein model, the frustrated Gō model, appears to exhibit a transition reminiscent of the protein dynamical transition, we examine the validity of this model to describe the low-temperature properties of proteins. First, we examine equilibrium fluctuations. We calculate its incoherent neutron-scattering structure factor and show that it can be well described by a theory using the one-phonon approximation. By performing an inherent structure analysis, we assess the transitions among energy states at low temperatures. Then, we examine nonequilibrium fluctuations after a sudden cooling of the protein. We investigate the violation of the fluctuation-dissipation theorem in order to analyze the protein glass transition. We find that the effective temperature of the quenched protein deviates from the temperature of the thermostat, however it relaxes towards the actual temperature with an Arrhenius behavior as the waiting time increases. These results of the equilibrium and nonequilibrium studies converge to the conclusion that the apparent dynamical transition of this coarse-grained model cannot be attributed to a glassy behavior.
Ionic Ckonductivity and Glass Transition of Phosphoric Acids

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

Wang, Yangyang; Lane, Nathan A; Sun, Che-Nan

2013-01-01

Here we report the low-temperature dielectric and viscoelastic properties of phosphoric acids in the range of H2O:P2O5 1.5 5. Both dielectric and viscosity measurements allow us to determine the glass-transition temperatures of phosphoric acids. The obtained glass-transition temperatures are in good agreement with previous differential scanning calorimetric measurements. Moreover, our analysis reveals moderate decoupling of ionic conductivity from structural relaxation in the vicinity of the glass transition.
Ionic conductivity and glass transition of phosphoric acids

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

Wang, Yangyang; Lane, Nathan A; Sun, Che-Nan

2013-01-01

Here we report the low-temperature dielectric and viscoelastic properties of phosphoric acids in the range of H2O:P2O5 1.5 5. Both dielectric and viscosity measurements allow us to determine the glass-transition temperatures of phosphoric acids. The obtained glass-transition temperatures are in good agreement with previous differential scanning calorimetric measurements. Moreover, our analysis reveals moderate decoupling of ionic conductivity from structural relaxation in the vicinity of the glass transition.
Glass transition temperature and topological constraints of sodium borophosphate glass-forming liquids.

PubMed

Jiang, Qi; Zeng, Huidan; Liu, Zhao; Ren, Jing; Chen, Guorong; Wang, Zhaofeng; Sun, Luyi; Zhao, Donghui

2013-09-28

Sodium borophosphate glasses exhibit intriguing mixed network former effect, with the nonlinear compositional dependence of their glass transition temperature as one of the most typical examples. In this paper, we establish the widely applicable topological constraint model of sodium borophosphate mixed network former glasses to explain the relationship between the internal structure and nonlinear changes of glass transition temperature. The application of glass topology network was discussed in detail in terms of the unified methodology for the quantitative distribution of each coordinated boron and phosphorus units and glass transition temperature dependence of atomic constraints. An accurate prediction of composition scaling of the glass transition temperature was obtained based on topological constraint model.
Comparing two tetraalkylammonium ionic liquids. II. Phase transitions.

PubMed

Lima, Thamires A; Paschoal, Vitor H; Faria, Luiz F O; Ribeiro, Mauro C C; Ferreira, Fabio F; Costa, Fanny N; Giles, Carlos

2016-06-14

Phase transitions of the ionic liquids n-butyl-trimethylammonium bis(trifluoromethanesulfonyl)imide, [N1114][NTf2], and methyl-tributylammonium bis(trifluoromethanesulfonyl)imide, [N1444][NTf2], were investigated by differential scanning calorimetry (DSC), X-ray diffraction (XRD) measurements, and Raman spectroscopy. XRD and Raman spectra were obtained as a function of temperature at atmospheric pressure, and also under high pressure at room temperature using a diamond anvil cell (DAC). [N1444][NTf2] experiences glass transition at low temperature, whereas [N1114][NTf2] crystallizes or not depending on the cooling rate. Both the ionic liquids exhibit glass transition under high pressure. XRD and low-frequency Raman spectra provide a consistent physical picture of structural ordering-disordering accompanying the thermal events of crystallization, glass transition, cold crystallization, pre-melting, and melting. Raman spectra in the high-frequency range of some specific cation and anion normal modes reveal conformational changes of the molecular structures along phase transitions.
Role of the Pair Correlation Function in the Dynamical Transition Predicted by Mode Coupling Theory

NASA Astrophysics Data System (ADS)

Nandi, Manoj Kumar; Banerjee, Atreyee; Dasgupta, Chandan; Bhattacharyya, Sarika Maitra

2017-12-01

In a recent study, we have found that for a large number of systems the configurational entropy at the pair level Sc 2, which is primarily determined by the pair correlation function, vanishes at the dynamical transition temperature Tc. Thus, it appears that the information of the transition temperature is embedded in the structure of the liquid. In order to investigate this, we describe the dynamics of the system at the mean field level and, using the concepts of the dynamical density functional theory, show that the dynamical transition temperature depends only on the pair correlation function. Thus, this theory is similar in spirit to the microscopic mode coupling theory (MCT). However, unlike microscopic MCT, which predicts a very high transition temperature, the present theory predicts a transition temperature that is similar to Tc. This implies that the information of the dynamical transition temperature is embedded in the pair correlation function.
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
Magnetization reversal and confinement effects across the metamagnetic phase transition in mesoscale FeRh structures

NASA Astrophysics Data System (ADS)

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

2018-03-01

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

DTIC Science & Technology

2017-04-13

electronic structure calculations are integrated with the synthesis of new superconducting materials, with the aim of providing a rigorous test of the...apparent association of high temperature superconductivity with electron delocalization transitions occurring at quantum critical points. We will use...realistic electronic structure calculations to assess which transition metal monopnictides are closest to electron delocalization, and hence optimal for
Effect of point defects and disorder on structural phase transitions

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

Toulouse, J.

1997-06-01

Since the beginning in 1986, the object of this project has been Structural Phase Transitions (SPT) in real as opposed to ideal materials. The first stage of the study has been centered around the role of Point Defects in SPT`s. Our intent was to use the previous knowledge we had acquired in the study of point defects in non-transforming insulators and apply it to the study of point defects in insulators undergoing phase transitions. In non-transforming insulators, point defects, in low concentrations, marginally affect the bulk properties of the host. It is nevertheless possible by resonance or relaxation methods tomore » study the point defects themselves via their local motion. In transforming solids, however, close to a phase transition, atomic motions become correlated over very large distances; there, even point defects far removed from one another can undergo correlated motions which may strongly affect the transition behavior of the host. Near a structural transition, the elastic properties win be most strongly affected so as to either raise or decrease the transition temperature, prevent the transition from taking place altogether, or simply modify its nature and the microstructure or domain structure of the resulting phase. One of the well known practical examples is calcium-stabilized zirconia in which the high temperature cubic phase is stabilized at room temperature with greatly improved mechanical properties.« less
New insights into the structure, chemistry, and properties of Cu 4SnS 4

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

Choudhury, Amitava; Mohapatra, Sudip; Yaghoobnejad Asl, Hooman

The ambient temperature structure of Cu 4SnS 4 has been revisited and the recently reported low temperature structure has been confirmed from single-crystal X-ray diffraction data. A structural phase transition from a large monoclinic unit cell at low temperature to a smaller orthorhombic unit cell at high temperature has been observed. The room temperature phase exhibited disorder in the two copper sites, which is a different finding from earlier reports. The low temperature monoclinic form crystallizes in P2 1/c space group, which is isostructural with Cu 4GeS 4. The phase transition has also been studied with variable temperature powder X-raymore » diffraction and 119Sn Mössbauer spectroscopy. The Seebeck coefficients and electrical resistivity of polycrystalline Cu 4SnS 4 are reported from 16 to 400 K on hot pressed pellets. Thermal conductivity measurements at high temperatures, 350 – 750 K exhibited very low thermal conductivities in the range 0.28 – 0.35 W K –1 m –1. In all the transport measurements the phase transition has been observed at around 232 K. Resistivity decreases, while Seebeck coefficient increases after the phase transition during warming up from low to high temperatures. This change in resistivity has been correlated with the results of first-principles electronic band structure calculations using highly-accurate screened-exchange local density approximation. It was found that both the low hole effective mass of 0.63 me for the Γ→Y crystallographic direction and small band gap, 0.49 eV, are likely to contribute to the observed higher conductivity of the orthorhombic phase. Cu 4SnS 4 is also electrochemically active and shows reversible reaction with lithium between 1.7 and 3.5 volts.« less
New insights into the structure, chemistry, and properties of Cu 4SnS 4

DOE PAGES

Choudhury, Amitava; Mohapatra, Sudip; Yaghoobnejad Asl, Hooman; ...

2017-05-25

The ambient temperature structure of Cu 4SnS 4 has been revisited and the recently reported low temperature structure has been confirmed from single-crystal X-ray diffraction data. A structural phase transition from a large monoclinic unit cell at low temperature to a smaller orthorhombic unit cell at high temperature has been observed. The room temperature phase exhibited disorder in the two copper sites, which is a different finding from earlier reports. The low temperature monoclinic form crystallizes in P2 1/c space group, which is isostructural with Cu 4GeS 4. The phase transition has also been studied with variable temperature powder X-raymore » diffraction and 119Sn Mössbauer spectroscopy. The Seebeck coefficients and electrical resistivity of polycrystalline Cu 4SnS 4 are reported from 16 to 400 K on hot pressed pellets. Thermal conductivity measurements at high temperatures, 350 – 750 K exhibited very low thermal conductivities in the range 0.28 – 0.35 W K –1 m –1. In all the transport measurements the phase transition has been observed at around 232 K. Resistivity decreases, while Seebeck coefficient increases after the phase transition during warming up from low to high temperatures. This change in resistivity has been correlated with the results of first-principles electronic band structure calculations using highly-accurate screened-exchange local density approximation. It was found that both the low hole effective mass of 0.63 me for the Γ→Y crystallographic direction and small band gap, 0.49 eV, are likely to contribute to the observed higher conductivity of the orthorhombic phase. Cu 4SnS 4 is also electrochemically active and shows reversible reaction with lithium between 1.7 and 3.5 volts.« less
Proximity Effects and Nonequilibrium Superconductivity in Transition-Edge Sensors

NASA Technical Reports Server (NTRS)

Sadleir, John E.; Smith, Stephen J.; Robinson, Ian K.; Finkbeiner, Fred M.; Chervenak, James A.; Bandler, Simon R.; Eckart, Megan E.; Kilbourne, Caroline A.

2011-01-01

We have recently shown that normal-metal/superconductor (N/S) bilayer TESs (superconducting Transition-Edge Sensors) exhibit weak-link behavior.l Here we extend our understanding to include TESs with added noise-mitigating normal-metal structures (N structures). We find TESs with added Au structures also exhibit weak-link behavior as evidenced by exponential temperature dependence of the critical current and Josephson-like oscillations of the critical current with applied magnetic field. We explain our results in terms of an effect converse to the longitudinal proximity effect (LoPE) 1, the lateral inverse proximity effect (LaiPE), for which the order parameter in the N/S bilayer is reduced due to the neighboring N structures. Resistance and critical current measurements are presented as a function of temperature and magnetic field taken on square Mol Au bilayer TESs with lengths ranging from 8 to 130 {\\mu}m with and without added N structures. We observe the inverse proximity effect on the bilayer over in-plane distances many tens of microns and find the transition shifts to lower temperatures scale approximately as the inverse square of the in- plane N-structure separation distance, without appreciable broadening of the transition width. We also present evidence for nonequilbrium superconductivity and estimate a quasiparticle lifetime of 1.8 \\times 10-10 s for the bilayer. The LoPE model is also used to explain the increased conductivity at temperatures above the bilayer's steep resistive transition.
Possible higher order phase transition in large-N gauge theory at finite temperature

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

Nishimura, Hiromichi

2017-08-07

We analyze the phase structure of SU(¥) gauge theory at finite temperature using matrix models. Our basic assumption is that the effective potential is dominated by double-trace terms for the Polyakov loops. As a function of the temperature, a background field for the Polyakov loop, and a quartic coupling, it exhibits a universal structure: in the large portion of the parameter space, there is a continuous phase transition analogous to the third-order phase transition of Gross,Witten and Wadia, but the order of phase transition can be higher than third. We show that different confining potentials give rise to drastically differentmore » behavior of the eigenvalue density and the free energy. Therefore lattice simulations at large N could probe the order of phase transition and test our results. Critical« less
On the brittle nature of rare earth pnictides

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

Shriya, S.; Sapkale, R.; Varshney, Dinesh, E-mail: vdinesh33@rediffmail.com, E-mail: sapkale.raju@rediffmail.com

The high-pressure structural phase transition and pressure as well temperature induced elastic properties in ReY; (Re = La, Sc, Pr; Y = N, P, As, Sb, Bi) pnictides have been performed using effective interionic interaction potential with emphasis on charge transfer interactions and covalent contribution. Estimated values of phase transition pressure and the volume discontinuity in pressure-volume phase diagram indicate the structural phase transition from NaCl to CsCl structure. From the investigations of elastic constants the pressure (temperature) dependent volume collapse/expansion, second order Cauchy discrepancy, anisotropy, hardness and brittle/ductile nature of rare earth pnictides are computed.
Enhanced power factor via the control of structural phase transition in SnSe

PubMed Central

Yu, Hulei; Dai, Shuai; Chen, Yue

2016-01-01

Tin selenide has attracted much research interest due to its unprecedentedly high thermoelectric figure of merit (ZT). For real applications, it is desirable to increase the ZT value in the lower-temperature range, as the peak ZT value currently exists near the melting point. It is shown in this paper that the structural phase transition plays an important role in boosting the ZT value of SnSe in the lower-temperature range, as the Cmcm phase is found to have a much higher power factor than the Pnma phase. Furthermore, hydrostatic pressure is predicted to be extremely effective in tuning the phase transition temperature based on ab-initio molecular dynamic simulations; a remarkable decrease in the phase transition temperature is found when a hydrostatic pressure is applied. Dynamical stabilities are investigated based on phonon calculations, providing deeper insight into the pressure effects. Accurate band structures are obtained using the modified Becke-Johnson correction, allowing reliable prediction of the electrical transport properties. The effects of hydrostatic pressure on the thermal transport properties are also discussed. Hydrostatic pressure is shown to be efficient in manipulating the transport properties via the control of phase transition temperature in SnSe, paving a new path for enhancing its thermoelectric efficiency. PMID:27193260
Temperature-dependent vibrational spectroscopy to study order-disorder transitions in charge transfer complexes

NASA Astrophysics Data System (ADS)

Isaac, Rohan; Goetz, Katelyn P.; Roberts, Drew; Jurchescu, Oana D.; McNeil, L. E.

2018-02-01

Charge-transfer (CT) complexes are a promising class of materials for the semiconductor industry because of their versatile properties. This class of compounds shows a variety of phase transitions, which are of interest because of their potential impact on the electronic characteristics. Here temperature-dependent vibrational spectroscopy is used to study structural phase transitions in a set of organic CT complexes. Splitting and broadening of infrared-active phonons in the complex formed between pyrene and pyromellitic dianhydride (PMDA) confirm the structural transition is of the order-disorder type and complement previous x-ray diffraction (XRD) results. We show that this technique is a powerful tool to characterize transitions, and apply it to a range of binary CT complexes composed of polyaromatic hyrdocarbons (anthracene, perylene, phenanthrene, pyrene, and stilbene) and PMDA. We extend the understanding of transitions in perylene-PMDA and pyrene-PMDA, and show that there are no order-disorder transitions present in anthracene-PMDA, stilbene-PMDA and phenanthrene-PMDA in the temperature range investigated here.
Structural change and charge ordering correlated ultrasonic anomalies in La1-xCaxMnO3 (x=0.5,0.83) perovskite

NASA Astrophysics Data System (ADS)

Zheng, R. K.; Zhu, C. F.; Xie, J. Q.; Li, X. G.

2001-01-01

Ultrasonic sound velocity and attenuation have been measured in polycrystalline manganese oxide La1-xCaxMnO3 (x=0.5,0.83,1.0) at a frequency of 10 MHz. For x=0.5, on cooling down from high temperature, a slight softening of the sound velocity above the charge ordering transition temperature TCO and dramatic stiffening below TCO coincided with big attenuation peaks for both longitudinal and transverse waves were observed. It was found that these ultrasonic anomalies near TCO are correlated with the fine structure (i.e., the lattice parameters) change caused by the Jahn-Teller effect. For x=0.83, the sound velocity starts to soften dramatically with decreasing temperature from higher temperature to TS (180 K), and stiffens dramatically below TS. The large softening and stiffening of the sound velocity accompanied by a big attenuation peak are strongly correlated with a cubic-to-tetragonal structural phase transition at TS, which is confirmed by the low-temperature powder x-ray diffraction measurements. It is suggested that this structural phase transition be due to the Jahn-Teller distortion of the Mn3+O6 octahedra and related to the charge ordering transition. For CaMnO3, the anomaly in sound velocity is small.
Phase transformation of GaAs at high pressures and temperatures

NASA Astrophysics Data System (ADS)

Ono, Shigeaki; Kikegawa, Takumi

2018-02-01

The high-pressure behavior of gallium arsenide, GaAs, has been investigated using an in-situ X-ray powder diffraction technique in a diamond anvil cell combined with a resistance heating method, at pressures and temperatures up to 25 GPa and 1000 K respectively. The pressure-induced phase transition from a zincblende to an orthorhombic (Cmcm) structure was observed. This transition occurred at 17.3 GPa and at room temperature, where a negative temperature dependence for this transition was confirmed. The transition boundary was determined to be P (GPa) = 18.0 - 0.0025 × T (K).
Phase transitions of sodium niobate powder and ceramics, prepared by solid state synthesis

NASA Astrophysics Data System (ADS)

Koruza, J.; Tellier, J.; Malič, B.; Bobnar, V.; Kosec, M.

2010-12-01

Phase transitions of sodium niobate, prepared by the solid state synthesis method, were examined using dielectric measurements, differential scanning calorimetry, and high temperature x-ray diffraction, in order to contribute to the clarification of its structural behavior below 400 °C. Four phase transitions were detected in the ceramic sample using dielectric measurements and differential scanning calorimetry and the obtained temperatures were in a good agreement with previous reports for the transitions of the P polymorph. The anomaly observed by dielectric measurements in the vicinity of 150 °C was frequency dependent and could be related to the dynamics of the ferroelectric nanoregions. The phase transitions of the as-synthesized NaNbO3 powder were investigated using differential scanning calorimetry and high temperature x-ray diffraction. The results show the existence of the Q polymorph at room temperature, not previously reported for the powder, which undergoes a transition to the R polymorph upon heating through a temperature region between 265 and 326.5 °C. This transition is mainly related to the displacement of Na into a more symmetric position and a minor change in the tilting system. The structures at room temperature, 250, 300, and 420 °C were refined by the Rietveld method and the evolution of the tilting system of the octahedral network and cationic displacement are reported.

Phase transition in crystalline benzil : an infrared study of vibrational excitons.

NASA Astrophysics Data System (ADS)

Le Roy, A.; Et-Tabti, O.; Guérin, R.

1993-03-01

The molecular crystal of benzil, [C 6 H 5 CO] 2, is known to undergo a phase transition at T c = 84 K. The phase transition is from a high temperature trigonal phase with space group D 43 (P3 121) to a low temperature monoclinic phase with space group C 32 (C 2). This paper reports a study of the exciton structure of the infrared bands of benzil as a function of temperature in the vicinity of T c = 84 K. The benzil molecule belongs to the C 2 molecular point group. Group theoretical analysis of the exciton structure of infrared bands predicts two components for molecular B modes and one component for molecular A modes in the high temperature phase. Below T c all the internal modes of benzil are expected to split into two components. Our experimental results show that the A molecular modes are resolved in a doublet structure in the low temperature phase whereas only one component is observed above T c. The doublet structure of infrared bands is studied as a function of temperature in the vicinity of T c. These splittings of crystal states in the low temperature phase are found to be described by a ¦T c - T¦ β law. The temperature dependence of the doublet structure of internal B modes is also studied below and above T c.
Realization of magnetostructural coupling by modifying structural transitions in MnNiSi-CoNiGe system with a wide Curie-temperature window.

PubMed

Liu, Jun; Gong, Yuanyuan; Xu, Guizhou; Peng, Guo; Shah, Ishfaq Ahmad; Ul Hassan, Najam; Xu, Feng

2016-03-16

The magnetostructural coupling between structural and magnetic transitions leads to magneto-multifunctionalities of phase-transition alloys. Due to the increasing demands of multifunctional applications, to search for the new materials with tunable magnetostructural transformations in a large operating temperature range is important. In this work, we demonstrate that by chemically alloying MnNiSi with CoNiGe, the structural transformation temperature of MnNiSi (1200 K) is remarkably decreased by almost 1000 K. A tunable magnetostructural transformation between the paramagnetic hexagonal and ferromagnetic orthorhombic phase over a wide temperature window from 425 to 125 K is realized in (MnNiSi)1-x(CoNiGe)x system. The magnetic-field-induced magnetostructural transformation is accompanied by the high-performance magnetocaloric effect, proving that MnNiSi-CoNiGe system is a promising candidate for magnetic cooling refrigerant.
Effect of platinum substitution on the structural and magnetic properties of Ni2MnGa ferromagnetic shape memory alloy

NASA Astrophysics Data System (ADS)

Singh, Sanjay; D'Souza, S. W.; Nayak, J.; Caron, L.; Suard, E.; Chadov, S.; Felser, C.

2016-04-01

Ni2MnGa exhibits ideal ferromagnetic shape memory properties, however, brittleness and a low-temperature martensite transition hinder its technological applications motivating the search for novel materials showing better mechanical properties as well as higher transition temperatures. In this work, the crystal structure, phase transitions, and the magnetic properties of quaternary Ni2 -xPtxMnGa (0 ≤x ≤1 ) shape memory alloys were studied experimentally by x-ray diffraction, magnetization measurements, and neutron diffraction and compared to ab initio calculations. Compositions within 0 ≤x ≤0.25 exhibit the cubic austenite phase at room temperature. The x ≈0.3 composition exhibits a seven-layer modulated monoclinic martensite structure. Within 0.4 ≤x ≤1 , the system stabilizes in the nonmodulated tetragonal structure. The martensite transition has very narrow thermal hysteresis 0 ≤x ≤0.3 , which is a typical characteristic of a shape memory alloy. By increasing x , the temperature of the martensite transition increases, while that of the magnetic transition decreases. The x =1 composition (NiPtMnGa) in the martensite phase undergoes a para-to-ferrimagnetic transition. The saturation magnetization exhibits a nontrivial behavior with increasing up to x ≈0.25 , above which, it suddenly decreases. Powder neutron diffraction reveals the presence of antisite disorder, with about 17% of the original Ga sites being occupied by Mn. Computations suggest that the antisite disorder triggers an antiferromagnetic coupling between two Mn atoms in different crystallographic positions, resulting into a sudden drop of the saturation magnetization for higher x .
Neutron scattering study of the interplay between structure and magnetism in Ba(Fe1-xCox)2As2

NASA Astrophysics Data System (ADS)

Lester, C.; Chu, Jiun-Haw; Analytis, J. G.; Capelli, S. C.; Erickson, A. S.; Condron, C. L.; Toney, M. F.; Fisher, I. R.; Hayden, S. M.

2009-04-01

Single-crystal neutron diffraction is used to investigate the magnetic and structural phase diagrams of the electron-doped superconductor Ba(Fe1-xCox)2As2 . Heat-capacity and resistivity measurements have demonstrated that Co doping this system splits the combined antiferromagnetic and structural transition present in BaFe2As2 into two distinct transitions. For x=0.025 , we find that the upper transition is between the high-temperature tetragonal and low-temperature orthorhombic structures with (TTO=99±0.5K) and the antiferromagnetic transition occurs at TAF=93±0.5K . We find that doping rapidly suppresses the antiferromagnetism, with antiferromagnetic order disappearing at x≈0.055 . However, there is a region of coexistence of antiferromagnetism and signatures of superconductivity obtained from thermodynamic and transport properties. For all the compositions studied, we find two anomalies in the temperature dependence of the structural Bragg peaks from both neutron scattering and x-ray diffraction at the same temperatures where anomalies in the heat capacity and resistivity have been previously identified. Thus for x=0.025 , where we have shown that the lower anomaly occurs at TAF , we infer that there is strong coupling between the antiferromagnetism and the crystal lattice which may persist to larger x .
Optical, Structural, and Thermal Properties of Cerium-Doped Zinc Borophosphate Glasses.

PubMed

Choi, Su-Yeon; Ryu, Bong-Ki

2015-11-01

In this study, we verify the relationship between the optical properties and structure of cerium-doped zinc borophosphate glasses that have concurrence of non-bridging oxygen (NBO) and bridging oxygen (BO), Ce3+ and Ce4+, and BO3 structure and BO4 structure. We prepared cerium-doped zinc borophosphate glass with various compositions, given by xCeO2-(100-x)[50ZnO-10B2O3 -40P2O5] (x = 1 mol% to 6 mol%), and analyzed their optical band energy, glass transition temperature, crystallization temperature, density, and molar volume. Some of the techniques used for analysis were Fourier transform infrared (FT-IR) spectroscopy and X-ray photoelectron spectroscopy (XPS). In the investigated glasses, the optical band gap energy decreased from 3.28 eV to 1.73 eV. From these results, we can deduce the changes when transitions occur from BO to NBO, from Ce3+ to Ce4+, and from the BO3 structure to the BO4 structure with increasing CeO2 content using FT-IR and XPS analysis. We also verified the changes in structural and physical properties from quantitative properties such as glass transition temperature, crystallization temperature, density, and molar volume.
Temperature-driven topological transition in 1T'-MoTe2

NASA Astrophysics Data System (ADS)

Berger, Ayelet Notis; Andrade, Erick; Kerelsky, Alexander; Edelberg, Drew; Li, Jian; Wang, Zhijun; Zhang, Lunyong; Kim, Jaewook; Zaki, Nader; Avila, Jose; Chen, Chaoyu; Asensio, Maria C.; Cheong, Sang-Wook; Bernevig, Bogdan A.; Pasupathy, Abhay N.

2018-01-01

The topology of Weyl semimetals requires the existence of unique surface states. Surface states have been visualized in spectroscopy measurements, but their connection to the topological character of the material remains largely unexplored. 1T'-MoTe2, presents a unique opportunity to study this connection. This material undergoes a phase transition at 240 K that changes the structure from orthorhombic (putative Weyl semimetal) to monoclinic (trivial metal), while largely maintaining its bulk electronic structure. Here, we show from temperature-dependent quasiparticle interference measurements that this structural transition also acts as a topological switch for surface states in 1T'-MoTe2. At low temperature, we observe strong quasiparticle scattering, consistent with theoretical predictions and photoemission measurements for the surface states in this material. In contrast, measurements performed at room temperature show the complete absence of the scattering wavevectors associated with the trivial surface states. These distinct quasiparticle scattering behaviors show that 1T'-MoTe2 is ideal for separating topological and trivial electronic phenomena via temperature-dependent measurements.
Metal-Insulator Transition in W-doped VO2 Nanowires

NASA Astrophysics Data System (ADS)

Long, Gen; Parry, James; Whittaker, Luisa; Banerjee, Sarbajit; Zeng, Hao

2010-03-01

We report a systematic study of the metal-insulator transition in W-doped VO2 nanowires. Magnetic susceptibility were measured for a bulk amount of VO2 nanowire powder. The susceptibility shows a sharp drop with decreasing temperature corresponding to the metal-insulator transition. The transition shows large temperature hysteresis for cooling and heating. With increasing doping concentration, the transition temperatures decreases systematically from 320 K to 275K. Charge transport measurements on the same nanowires showed similar behavior. XRD and TEM measurements were taken to further determine the structure of the materials in study.
Dynamically Switching the Polarization State of Light Based on the Phase Transition of Vanadium Dioxide

NASA Astrophysics Data System (ADS)

Jia, Zhi-Yong; Shu, Fang-Zhou; Gao, Ya-Jun; Cheng, Feng; Peng, Ru-Wen; Fan, Ren-Hao; Liu, Yongmin; Wang, Mu

2018-03-01

There have been great endeavors devoted to manipulating the polarization state of light by plasmonic nanostructures in recent decades. However, the topic of active polarizers has attracted much less attention. We present a composite plasmonic nanostructure consisting of vanadium dioxide that can dynamically modulate the polarization state of the reflected light through a thermally induced phase transition of vanadium dioxide. We design a system consisting of anisotropic plasmonic nanostructures with vanadium dioxide that exhibits distinct reflections subjected to different linearly polarized incidence at room temperature and in the heated state. Under a particular linearly polarized incidence, the polarization state of the reflected light changes at room temperature, and reverts to its original polarization state above the phase-transition temperature. The composite structure can also be used to realize a dynamically switchable infrared image, wherein a pattern can be visualized at room temperature while it disappears above the phase-transition temperature. The composite structure could be potentially used for versatile optical modulators, molecular detection, and polarimetric imaging.
High-temperature structural phase transitions in neighborite: a high-resolution neutron powder diffraction investigation

NASA Astrophysics Data System (ADS)

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

2015-01-01

The nature of the apparently continuous structural phase transition at 1,049 K in the perovskite-structured, MgSiO3 isomorph, neighborite (NaMgF3), from the orthorhombic ( Pbnm) hettotype phase to the cubic () aristotype structure, has been re-investigated using high-resolution, time-of-flight neutron powder diffraction. Using data collected at 1 K intervals close to the nominal phase transition temperature, the temperature dependence of the intensities of superlattice reflections at the M point and the R point of the pseudocubic Brillouin zone indicate the existence of a new intermediate tetragonal phase in space group P4/ mbm, with a narrow phase field extending from ~1,046.5 to ~1,048.5 K, at ambient pressure. Group theoretical analysis shows that the structural transitions identified in this study, Pbnm- P4/ mbm, and P4/ mbm-, are permitted to be second order. The observation of the tetragonal phase resolves the longstanding issue of why the high-temperature phase transition, previously identified as Pbnm-, and which would be expected to be first order under Landau theory, is in fact found to be continuous. Analysis of the pseudocubic shear strain shows it to vary with a critical exponent of 0.5 implying that the phase transition from Pbnm to P4/ mbm is tricritical in character. The large librational modes that exist in the MgF6 octahedron at high temperature, and the use of Gaussian probability density functions to describe atomic displacements, result in apparent bond shortening in the Mg-F distances, making mode amplitude determination an unreliable method for determination of the critical exponent from internal coordinates. Crystal structures are reported for the three phases of NaMgF3 at 1,033 K ( Pbnm), 1,047 K ( P4/ mbm) and 1,049 K ().
Investigation of a Structural Phase Transition and Magnetic Structure of Na 2BaFe(VO 4) 2: A Triangular Magnetic Lattice with a Ferromagnetic Ground State

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

Sanjeewa, Liurukara D.; Garlea, Vasile O.; McGuire, Michael A.

The structural and magnetic properties of a glaserite-type Na 2BaFe(VO 4) 2 compound, featuring a triangular magnetic lattice of Fe 2+ (S = 2), are reported. Temperature dependent X-ray single crystal studies indicate that at room temperature the system adopts a trigonal Pmore » $$\\bar{3}$$ m1 structure and undergoes a structural phase transition to a C2/c monoclinic phase slightly below room temperature (T s = 288 K). This structural transition involves a tilting of Fe–O–V bond angles and strongly influences the magnetic correlation within the Fe triangular lattice. The magnetic susceptibility measurements reveal a ferromagnetic transition near 7 K. Single crystal neutron diffraction confirms the structural distortion and the ferromagnetic spin ordering in Na 2BaFe(VO 4) 2. The magnetic structure of the ordered state is modeled in the magnetic space group C2'/c' that implies a ferromagnetic order of the a and c moment components and antiferromagnetic arrangement for the b components. Altogether, the Fe magnetic moments form ferromagnetic layers that are stacked along the c-axis, where the spins point along one of the (111) facets of the FeO 6 octahedron.« less
Investigation of a Structural Phase Transition and Magnetic Structure of Na 2BaFe(VO 4) 2: A Triangular Magnetic Lattice with a Ferromagnetic Ground State

DOE PAGES

Sanjeewa, Liurukara D.; Garlea, Vasile O.; McGuire, Michael A.; ...

2017-12-07

The structural and magnetic properties of a glaserite-type Na 2BaFe(VO 4) 2 compound, featuring a triangular magnetic lattice of Fe 2+ (S = 2), are reported. Temperature dependent X-ray single crystal studies indicate that at room temperature the system adopts a trigonal Pmore » $$\\bar{3}$$ m1 structure and undergoes a structural phase transition to a C2/c monoclinic phase slightly below room temperature (T s = 288 K). This structural transition involves a tilting of Fe–O–V bond angles and strongly influences the magnetic correlation within the Fe triangular lattice. The magnetic susceptibility measurements reveal a ferromagnetic transition near 7 K. Single crystal neutron diffraction confirms the structural distortion and the ferromagnetic spin ordering in Na 2BaFe(VO 4) 2. The magnetic structure of the ordered state is modeled in the magnetic space group C2'/c' that implies a ferromagnetic order of the a and c moment components and antiferromagnetic arrangement for the b components. Altogether, the Fe magnetic moments form ferromagnetic layers that are stacked along the c-axis, where the spins point along one of the (111) facets of the FeO 6 octahedron.« less
Microstructures responsible for the invar and permalloy effects in Fe-Ni alloys

NASA Astrophysics Data System (ADS)

Ustinovshchikov, Yu. I.; Shabanova, I. N.; Lomova, N. V.

2015-05-01

The experimental studies of Fe68Ni32 and Fe23Ni77 alloys by transmission electron microscopy and X-ray electron spectroscopy show that the ordering-separation phase transition in these alloys occurs in a temperature range near 600°C. At temperatures higher than the transition temperature, the ordering energy of the alloy is positive, and the structures contain clusters enriched in one of the components. After heat treatment at the temperatures where the invar effect in the Fe68Ni32 alloy is maximal, a modulated microstructure forms. Below the transition temperature, the ordering energy is negative, which provides a tendency to formation of chemical compounds. After aging at these temperatures (where the Fe23Ni77 alloy exhibits high permalloy properties), highly dispersed completely coherent particles of the FeNi3 phase with structure L12 precipitate in a solid solution.
Self-assembly in Dipolar Fluids

NASA Astrophysics Data System (ADS)

Ronti, Michela; Kantorovich, Sofia

We are studying low temperature structural transitions in dipolar hard spheres (DHS), combining grand-canonical Monte Carlo simulations and direct analytical theoretical calculations. DHS is characterized by long-range anisotropic interactions: it consists of a point dipole at the center of a hard sphere. We are interested in low temperature and low density phase behaviour of DHS systems. From a theoretical point of view the process of self-assembly is not responsible for a phase transition; this belief was completely reverted by theoretical studies showing that the process of self-assembly is alone capable to induce phase transition. On the other hand in the last years it was proved that no sign of critical behaviour is observed, implementing efficient and tailored Monte Carlo algorithms. Moreover a theoretical approach based on Density Functional Theory was developed: a series of structural transitions were discovered providing evidence of a hierarchy in the structures on cooling. We are performing free-energy calculations in order to draw the phase diagram of DHS model. Comparing the numerical results with the theoretical ones shed light on the scenario of temperature induced structural transitions in magnetic nanocolloids. Etn-COLLDENSE (H2020-MCSA-ITN-2014, Grant No. 642774).
Swinging Symmetry, Multiple Structural Phase Transitions, and Versatile Physical Properties in RECuGa3 (RE = La-Nd, Sm-Gd).

PubMed

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

2016-01-19

The compounds RECuGa3 (RE = La-Nd, Sm-Gd) were synthesized by various techniques. Preliminary X-ray diffraction (XRD) analyses at room temperature suggested that the compounds crystallize in the tetragonal system with either the centrosymmetric space group I4/mmm (BaAl4 type) or the non-centrosymmetric space group I4mm (BaNiSn3 type). Detailed single-crystal XRD, neutron diffraction, and synchrotron XRD studies of selected compounds confirmed the non-centrosymmetric BaNiSn3 structure type at room temperature with space group I4mm. Temperature-dependent single-crystal XRD, powder XRD, and synchrotron beamline measurements showed a structural transition between centro- and non-centrosymmetry followed by a phase transition to the Rb5Hg19 type (space group I4/m) above 400 K and another transition to the Cu3Au structure type (space group Pm3̅m) above 700 K. Combined single-crystal and synchrotron powder XRD studies of PrCuGa3 at high temperatures revealed structural transitions at higher temperatures, highlighting the closeness of the BaNiSn3 structure to other structure types not known to the RECuGa3 family. The crystal structure of RECuGa3 is composed of eight capped hexagonal prism cages [RE4Cu4Ga12] occupying one rare-earth atom in each ring, which are shared through the edge of Cu and Ga atoms along the ab plane, resulting in a three-dimensional network. Resistivity and magnetization measurements demonstrated that all of these compounds undergo magnetic ordering at temperatures between 1.8 and 80 K, apart from the Pr and La compounds: the former remains paramagnetic down to 0.3 K, while superconductivity was observed in the La compound at T = 1 K. It is not clear whether this is intrinsic or due to filamentary Ga present in the sample. The divalent nature of Eu in EuCuGa3 was confirmed by magnetization measurements and X-ray absorption near edge spectroscopy and is further supported by the crystal structure analysis.
Cubic-to-tetragonal structural phase transition in Rb1-xCsxCaF3 solid solutions: Thermal expansion and EPR studies

NASA Astrophysics Data System (ADS)

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

1997-04-01

The influence of crystal mixing on the structural phase transitions in Rb1-xCsxCaF3 (0=0.44. This transition shows a weak first-order component in the x=0 and 0.1 samples, which is progressively smeared out for x>0.1, indicating a spatial distribution of the critical temperature in those crystals with high ionic substitution rate. In RbCaF3 , another structural phase transition was observed at 20 K with a thermal hysteresis between 20 and 40 K. This transition has not been found in any of the mixed crystals.
Structural γ-ε phase transition in Fe-Mn alloys from a CPA + DMFT approach.

PubMed

Belozerov, A S; Poteryaev, A I; Skornyakov, S L; Anisimov, V I

2015-11-25

We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study the structural transformations. The material-specific Hamiltonians in the Wannier function basis are obtained by density functional theory. The proposed computational scheme is applied to study the γ-ε structural transition in paramagnetic Fe-Mn alloys for Mn content from 10 to 20 at.%. The electronic correlations are found to play a crucial role in this transition. The calculated transition temperature decreases with increasing Mn content and is in good agreement with experiment. We demonstrate that in contrast to the α-γ transition in pure iron, the γ-ε transition in Fe-Mn alloys is driven by a combination of kinetic and Coulomb energies. The latter is found to be responsible for the decrease of the γ-ε transition temperature with Mn content.
Tunable phase transition in single-layer TiSe2 via electric field

NASA Astrophysics Data System (ADS)

Liu, Lei; Zhuang, Houlong L.

2018-06-01

Phase transition represents an intriguing physical phenomenon that exists in a number of single-layer transition-metal dichalcogenides. This phenomenon often occurs below a critical temperature and breaks the long-range crystalline order leading to a reconstructed superstructure called the charge-density wave (CDW) structure, which can therefore be recovered by external stimuli such as temperature. Alternatively, we show here that another external stimulation, electric field can also result in the phase transition between the regular and CDW structures of a single-layer transition-metal dichalcogenide. We used single-layer TiSe2 as an example to elucidate the mechanism of the CDW followed by calculations of the electronic structure using a hybrid density functional. We found that applying electric field can tune the phase transition between the 1T and CDW phases of single-layer TiSe2. Our work opens up a route of tuning the phase transition of single-layer materials via electric field.
Role of the Pair Correlation Function in the Dynamical Transition Predicted by Mode Coupling Theory.

PubMed

Nandi, Manoj Kumar; Banerjee, Atreyee; Dasgupta, Chandan; Bhattacharyya, Sarika Maitra

2017-12-29

In a recent study, we have found that for a large number of systems the configurational entropy at the pair level S_{c2}, which is primarily determined by the pair correlation function, vanishes at the dynamical transition temperature T_{c}. Thus, it appears that the information of the transition temperature is embedded in the structure of the liquid. In order to investigate this, we describe the dynamics of the system at the mean field level and, using the concepts of the dynamical density functional theory, show that the dynamical transition temperature depends only on the pair correlation function. Thus, this theory is similar in spirit to the microscopic mode coupling theory (MCT). However, unlike microscopic MCT, which predicts a very high transition temperature, the present theory predicts a transition temperature that is similar to T_{c}. This implies that the information of the dynamical transition temperature is embedded in the pair correlation function.
Strain Phase Diagram of SrTiO3 Thin Films

NASA Astrophysics Data System (ADS)

He, Feizhou; Shapiro, S. M.

2005-03-01

SrTiO3 thin films were used as a model system to study the effects of strain and epitaxial constraint on structural phase transitions of oxide films. The basic phenomena revealed will apply to a variety of important structural transitions including the ferroelectric transition. Highly strained, epitaxial films of SrTiO3 were grown on different substrates. The structural phase transition temperature Tc increases from 105 K in bulk STO to 167 K for films under tensile strain and 330 K for films with compressive strain. The measured temperature-strain phase diagram is qualitatively consistent with theory [1], however the increase in Tc is much larger than predicted in all cases. The symmetry of the phases involved in the transition is different from the corresponding bulk structures largely because of epitaxial constraint, the clamping effect. Thus the shape of the STO unit cell is tetragonal at all temperatures. The possibility exists of a very unique low temperature phase with orthorhombic symmetry (Cmcm) but tetragonal unit cell shape. More generally, we have characterized at least three different manifestations of the clamping effect, showing it is much more subtle than usually recognized. This work is supported through NSF DMR-0239667, DMR-0132918, by the Research Corp, and at BNL by the US DOE DE-AC02-98CH10886. [1] N. A. Pertsev, A. K. Tagantsev and N. Setter, Phys. Rev. B61, R825 (2000).
Comparing two tetraalkylammonium ionic liquids. II. Phase transitions

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

Lima, Thamires A.; Paschoal, Vitor H.; Faria, Luiz F. O.

Phase transitions of the ionic liquids n-butyl-trimethylammonium bis(trifluoromethanesulfonyl)imide, [N{sub 1114}][NTf{sub 2}], and methyl-tributylammonium bis(trifluoromethanesulfonyl)imide, [N{sub 1444}][NTf{sub 2}], were investigated by differential scanning calorimetry (DSC), X-ray diffraction (XRD) measurements, and Raman spectroscopy. XRD and Raman spectra were obtained as a function of temperature at atmospheric pressure, and also under high pressure at room temperature using a diamond anvil cell (DAC). [N{sub 1444}][NTf{sub 2}] experiences glass transition at low temperature, whereas [N{sub 1114}][NTf{sub 2}] crystallizes or not depending on the cooling rate. Both the ionic liquids exhibit glass transition under high pressure. XRD and low-frequency Raman spectra provide a consistent physical picturemore » of structural ordering-disordering accompanying the thermal events of crystallization, glass transition, cold crystallization, pre-melting, and melting. Raman spectra in the high-frequency range of some specific cation and anion normal modes reveal conformational changes of the molecular structures along phase transitions.« less

Spatially resolved speckle-correlometry of sol-gel transition

NASA Astrophysics Data System (ADS)

Isaeva, A. A.; Isaeva, E. A.; Pantyukov, A. V.; Zimnyakov, D. A.

2018-04-01

Sol-gel transition was studied using the speckle correlometry method with a localized light source and spatial filtering of backscattered radiation. Water solutions of technical or food gelatin with added TiO2 nanoparticles were used as studied objects. Structural transformation of "sol-gel" system was studied at various temperatures from 25°C to 50°C using analysis of the correlation and structure functions of speckle intensity fluctuations. The characteristic temperatures of "sol - gel" transition were evaluated for studied systems. Obtained results can be used for various applications in biomedicine and food industry.
Effects of temperature and void on the dynamics and microstructure of structural transition in single crystal iron

NASA Astrophysics Data System (ADS)

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

2018-06-01

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

NASA Astrophysics Data System (ADS)

Gupta, Uma Shankar; Mohapatra, Ranjita K.; Srivastava, Ajit M.; Tiwari, Vivek K.

2010-10-01

We study the dynamics of confinement-deconfinement phase transition in the context of relativistic heavy-ion collisions within the framework of effective models for the Polyakov loop order parameter. We study the formation of Z(3) walls and associated strings in the initial transition from the confining (hadronic) phase to the deconfining [quark-gluon plasma (QGP)] phase via the so-called Kibble mechanism. Essential physics of the Kibble mechanism is contained in a sort of domain structure arising after any phase transition which represents random variation of the order parameter at distances beyond the typical correlation length. We implement this domain structure by using the Polyakov loop effective model with a first order phase transition and confine ourselves with temperature/time ranges so that the first order confinement-deconfinement transition proceeds via bubble nucleation, leading to a well defined domain structure. The formation of Z(3) walls and associated strings results from the coalescence of QGP bubbles expanding in the confining background. We investigate the evolution of the Z(3) wall and string network. We also calculate the energy density fluctuations associated with Z(3) wall network and strings which decay away after the temperature drops below the quark-hadron transition temperature during the expansion of QGP. We discuss evolution of these quantities with changing temperature via Bjorken’s hydrodynamical model and discuss possible experimental signatures resulting from the presence of Z(3) wall network and associate strings.
Simulation of Z(3) walls and string production via bubble nucleation in a quark-hadron transition

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

Gupta, Uma Shankar; Tiwari, Vivek K.; Mohapatra, Ranjita K.

2010-10-01

We study the dynamics of confinement-deconfinement phase transition in the context of relativistic heavy-ion collisions within the framework of effective models for the Polyakov loop order parameter. We study the formation of Z(3) walls and associated strings in the initial transition from the confining (hadronic) phase to the deconfining [quark-gluon plasma (QGP)] phase via the so-called Kibble mechanism. Essential physics of the Kibble mechanism is contained in a sort of domain structure arising after any phase transition which represents random variation of the order parameter at distances beyond the typical correlation length. We implement this domain structure by using themore » Polyakov loop effective model with a first order phase transition and confine ourselves with temperature/time ranges so that the first order confinement-deconfinement transition proceeds via bubble nucleation, leading to a well defined domain structure. The formation of Z(3) walls and associated strings results from the coalescence of QGP bubbles expanding in the confining background. We investigate the evolution of the Z(3) wall and string network. We also calculate the energy density fluctuations associated with Z(3) wall network and strings which decay away after the temperature drops below the quark-hadron transition temperature during the expansion of QGP. We discuss evolution of these quantities with changing temperature via Bjorken's hydrodynamical model and discuss possible experimental signatures resulting from the presence of Z(3) wall network and associate strings.« 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).
Thermopower analysis of the electronic structure around the metal-insulator transition in V1-xWxO2

NASA Astrophysics Data System (ADS)

Katase, Takayoshi; Endo, Kenji; Ohta, Hiromichi

2014-10-01

The electronic structure across the metal-insulator (MI) transition of electron-doped V1-xWxO2 epitaxial films (x =0-0.06) grown on α-Al2O3 substrates was studied by means of thermopower (S) measurements. Significant increase of |S | values accompanied by MI transition was observed, and the transition temperatures of S (TS) decreased with x in a good linear relation with MI transition temperatures. |S| values of V1-xWxO2 films at T>TS were constant at low values of 23μVK-1 independently of x, which reflects a metallic electronic structure, whereas those at T
Raman study of high temperature insulator-insulator transition in Ba2Co9O14

NASA Astrophysics Data System (ADS)

Zaghrioui, M.; Delorme, F.; Chen, C.; Camara, N. R.; Giovannelli, F.

2018-05-01

The insulator-insulator transition, at Tt = 570 K, in layered cobalt oxide Ba2Co9O14 was investigated using Raman scattering technique. High temperature (300-800 K) measurements have evidenced no structural transition occurring at Tt. The obtained results are rather consistent with low to high spin-state transition of Co3+ ions in the Co3O12 octahedral trimer. More precisely, only one cobalt ion located in the central octahedron of the trimer undergoes this transition.
Ultrafast Dynamics in Vanadium Dioxide: Separating Spatially Segregated Mixed Phase Dynamics in the Time-domain

NASA Astrophysics Data System (ADS)

Hilton, David

2011-10-01

In correlated electronic systems, observed electronic and structural behavior results from the complex interplay between multiple, sometimes competing degrees-of- freedom. One such material used to study insulator-to-metal transitions is vanadium dioxide, which undergoes a phase transition from a monoclinic-insulating phase to a rutile-metallic phase when the sample is heated to 340 K. The major open question with this material is the relative influence of this structural phase transition (Peirels transition) and the effects of electronic correlations (Mott transition) on the observed insulator-to-metal transition. Answers to these major questions are complicated by vanadium dioxide's sensitivity to perturbations in the chemical structure in VO2. For example, related VxOy oxides with nearly a 2:1 ratio do not demonstrate the insulator-to- metal transition, while recent work has demonstrated that W:VO2 has demonstrated a tunable transition temperature controllable with tungsten doping. All of these preexisting results suggest that the observed electronic properties are exquisitely sensitive to the sample disorder. Using ultrafast spectroscopic techniques, it is now possible to impulsively excite this transition and investigate the photoinduced counterpart to this thermal phase transition in a strongly nonequilibrium regime. I will discuss our recent results studying the terahertz-frequency conductivity dynamics of this photoinduced phase transition in the poorly understood near threshold temperature range. We find a dramatic softening of the transition near the critical temperature, which results primarily from the mixed phase coexistence near the transition temperature. To directly study this mixed phase behavior, we directly study the nucleation and growth rates of the metallic phase in the parent insulator using non-degenerate optical pump-probe spectroscopy. These experiments measure, in the time- domain, the coexistent phase separation in VO2 (spatially separated insulator and metal islands) and, more importantly, their dynamic evolution in response to optical excitation.
Structural phase transition, Néel temperature enhancement, and persistent magneto-dielectric coupling in Cr-substituted Mn3O4

NASA Astrophysics Data System (ADS)

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

2016-05-01

Structural phase transition and Néel temperature (TN) enhancement were observed in Cr-substituted Mn3O4 spinels. Structural, magnetic, and dielectric properties of (Mn1-xCrx)3O4 (where x = 0.00, 0.10, 0.20, 0.25, 0.30, 0.40, and 0.50) were investigated. Cr-substitution induces room temperature structural phase transition from tetragonally distorted I41/amd (x = 0.00) to cubic Fd 3 ¯ m (x = 0.50). TN is found to increase from 43 K (x = 0.00) to 58 K (x = 0.50) with Cr-substitution. The spin ordering-induced dielectric anomaly near TN ensures that magneto-dielectric coupling persists in the cubic x = 0.50 system. X-ray absorption spectra reveal that Cr exists in a trivalent oxidation state and prefers the octahedral (Oh)-site, replacing Mn3+. Due to a reduction in the Jahn-Teller active Mn3+ cation and an increase in the smaller Cr3+ cation, the system begins to release the geometrical frustration by lowering its degeneracy. Consequently, a phase transition, from distorted tetragonal structure to the more symmetric cubic phase, occurs.
Misoriented grain boundaries vicinal to the (1 1 1) <1 1¯0> twin in nickel Part I: Thermodynamics & temperature-dependent structure

DOE PAGES

O’Brien, Christopher J.; Medlin, Douglas L.; Foiles, Stephen M.

2016-03-30

Here, grain boundary-engineered materials are of immense interest for their corrosion resistance, fracture resistance and microstructural stability. This work contributes to a larger goal of understanding both the structure and thermodynamic properties of grain boundaries vicinal (within ±30°) to the Σ3(1 1 1) <1 1¯0> (coherent twin) boundary which is found in grain boundary-engineered materials. The misoriented boundaries vicinal to the twin show structural changes at elevated temperatures. In the case of nickel, this transition temperature is substantially below the melting point and at temperatures commonly reached during processing, making the existence of such boundaries very likely in applications. Thus,more » the thermodynamic stability of such features is thoroughly investigated in order to predict and fully understand the structure of boundaries vicinal to twins. Low misorientation angle grain boundaries (|θ| ≲ 16°) show distinct ±1/3(1 1 1) disconnections which accommodate misorientation in opposite senses. The two types of disconnection have differing low-temperature structures which show different temperature-dependent behaviours with one type undergoing a structural transition at approximately 600 K. At misorientation angles greater than approximately ±16°, the discrete disconnection nature is lost as the disconnections merge into one another. Free energy calculations demonstrate that these high-angle boundaries, which exhibit a transition from a planar to a faceted structure, are thermodynamically more stable in the faceted configuration.« less
Characterization of structural response to hypersonic boundary-layer transition

DOE PAGES

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

2016-05-24

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

NASA Astrophysics Data System (ADS)

Rivaldo-Gómez, C. M.; Ferreira, F. F.; Landi, G. T.; Souza, J. A.

2016-08-01

Hollow micro/nano structures form an important family of functional materials. We have used the thermal oxidation process combined with the passage of electric current during a structural phase transition to disclose a colossal mass diffusion transfer of Ti ions. This combination points to a new route for fabrication of hollow materials. A structural phase transition at high temperature prepares the stage by giving mobility to Ti ions and releasing vacancies to the system. The electric current then drives an inward delocalization of vacancies, condensing into voids, and finally turning into a big hollow. This strong physical phenomenon leading to a colossal mass transfer through ionic diffusion is suggested to be driven by a combination of phase transition and electrical current followed by chemical reaction. We show this phenomenon for Ti leading to TiO2 microtube formation, but we believe that it can be used to other metals undergoing structural phase transition at high temperatures.
Non-linear thermal evolution of the crystal structure and phase transitions of LaFeO{sub 3} investigated by high temperature X-ray diffraction

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

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

2012-12-15

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

NASA Astrophysics Data System (ADS)

Rudin, Sven P.

2018-04-01

Soft phonon modes describe a collective movement of atoms that transform a higher-symmetry crystal structure into a lower-symmetry crystal structure. Such structural transformations occur at finite temperatures, where the phonons (i.e., the low-temperature vibrational modes) and the static perfect crystal structures provide an incomplete picture of the dynamics. Here, principal vibrational modes (PVMs) are introduced as descriptors of the dynamics of a material system with N atoms. The PVMs represent the independent collective movements of the atoms at a given temperature. Molecular dynamics (MD) simulations, here in the form of quantum MD using density functional theory calculations, provide both the data describing the atomic motion and the data used to construct the PVMs. The leading mode, PVM0, represents the 3 N -dimensional direction in which the system moves with greatest amplitude. For structural phase transitions, PVM0 serves as a generalization of soft phonon modes. At low temperatures, PVM0 reproduces the soft phonon mode in systems where one phonon dominates the phase transformation. In general, multiple phonon modes combine to describe a transformation, in which case PVM0 culls these phonon modes. Moreover, while soft phonon modes arise in the higher-symmetry crystal structure, PVM0 can be equally well calculated on either side of the structural phase transition. Two applications demonstrate these properties: first, transitions into and out of bcc titanium, and, second, the two crystal structures proposed for the β phase of uranium, the higher-symmetry structure of which stabilizes with temperature.
Ionic switch controls the DNA state in phage λ

PubMed Central

Li, Dong; Liu, Ting; Zuo, Xiaobing; Li, Tao; Qiu, Xiangyun; Evilevitch, Alex

2015-01-01

We have recently found that DNA packaged in phage λ undergoes a disordering transition triggered by temperature, which results in increased genome mobility. This solid-to-fluid like DNA transition markedly increases the number of infectious λ particles facilitating infection. However, the structural transition strongly depends on temperature and ionic conditions in the surrounding medium. Using titration microcalorimetry combined with solution X-ray scattering, we mapped both energetic and structural changes associated with transition of the encapsidated λ-DNA. Packaged DNA needs to reach a critical stress level in order for transition to occur. We varied the stress on DNA in the capsid by changing the temperature, packaged DNA length and ionic conditions. We found striking evidence that the intracapsid DNA transition is ‘switched on’ at the ionic conditions mimicking those in vivo and also at the physiologic temperature of infection at 37°C. This ion regulated on-off switch of packaged DNA mobility in turn affects viral replication. These results suggest a remarkable adaptation of phage λ to the environment of its host bacteria in the human gut. The metastable DNA state in the capsid provides a new paradigm for the physical evolution of viruses. PMID:26092697
Ionic switch controls the DNA state in phage λ

DOE PAGES

Li, Dong; Liu, Ting; Zuo, Xiaobing; ...

2015-06-19

We have recently found that DNA packaged in phage λ undergoes a disordering transition triggered by temperature, which results in increased genome mobility. This solid-to-fluid like DNA transition markedly increases the number of infectious λ particles facilitating infection. However, the structural transition strongly depends on temperature and ionic conditions in the surrounding medium. Using titration microcalorimetry combined with solution X-ray scattering, we mapped both energetic and structural changes associated with transition of the encapsidated λ-DNA. Packaged DNA needs to reach a critical stress level in order for transition to occur. We varied the stress on DNA in the capsid bymore » changing the temperature, packaged DNA length and ionic conditions. We found striking evidence that the intracapsid DNA transition is ‘switched on’ at the ionic conditions mimicking those in vivo and also at the physiologic temperature of infection at 37°C. This ion regulated on-off switch of packaged DNA mobility in turn affects viral replication. The results suggest a remarkable adaptation of phage λ to the environment of its host bacteria in the human gut. The metastable DNA state in the capsid provides a new paradigm for the physical evolution of viruses.« less
Ionic switch controls the DNA state in phage λ

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

Li, Dong; Liu, Ting; Zuo, Xiaobing

We have recently found that DNA packaged in phage λ undergoes a disordering transition triggered by temperature, which results in increased genome mobility. This solid-to-fluid like DNA transition markedly increases the number of infectious λ particles facilitating infection. However, the structural transition strongly depends on temperature and ionic conditions in the surrounding medium. Using titration microcalorimetry combined with solution X-ray scattering, we mapped both energetic and structural changes associated with transition of the encapsidated λ-DNA. Packaged DNA needs to reach a critical stress level in order for transition to occur. We varied the stress on DNA in the capsid bymore » changing the temperature, packaged DNA length and ionic conditions. We found striking evidence that the intracapsid DNA transition is ‘switched on’ at the ionic conditions mimicking those in vivo and also at the physiologic temperature of infection at 37°C. This ion regulated on-off switch of packaged DNA mobility in turn affects viral replication. The results suggest a remarkable adaptation of phage λ to the environment of its host bacteria in the human gut. The metastable DNA state in the capsid provides a new paradigm for the physical evolution of viruses.« less
Inverted micellar intermediates and the transitions between lamellar, cubic, and inverted hexagonal lipid phases. II. Implications for membrane-membrane interactions and membrane fusion.

PubMed Central

Siegel, D P

1986-01-01

Results of a kinetic model of thermotropic L alpha----HII phase transitions are used to predict the types and order-of-magnitude rates of interactions between unilamellar vesicles that can occur by intermediates in the L alpha----HII phase transition. These interactions are: outer monolayer lipid exchange between vesicles; vesicle leakage subsequent to aggregation; and (only in systems with ratios of L alpha and HII phase structural dimensions in a certain range or with unusually large bilayer lateral compressibilities) vesicle fusion with retention of contents. It was previously proposed that inverted micellar structures mediate membrane fusion. These inverted micellar structures are thought to form in all systems with such transitions. However, I show that membrane fusion probably occurs via structures that form from these inverted micellar intermediates, and that fusion should occur in only a sub-set of lipid systems that can adopt the HII phase. For single-component phosphatidylethanolamine (PE) systems with thermotropic L alpha----HII transitions, lipid exchange should be observed starting at temperatures several degrees below TH and at all higher temperatures, where TH is the L alpha----HII transition temperature. At temperatures above TH, the HII phase forms between apposed vesicles, and eventually ruptures them (leakage). In most single-component PE systems, fusion via L alpha----HII transition intermediates should not occur. This is the behavior observed by Bentz, Ellens, Lai, Szoka, et al. in PE vesicle systems. Fusion is likely to occur under circumstances in which multilamellar samples of lipid form the so-called "inverted cubic" or "isotropic" phase. This is as observed in the mono-methyl DOPE system (Ellens, H., J. Bentz, and F. C. Szoka. 1986. Fusion of phosphatidylethanolamine containing liposomes and the mechanism of the L alpha-HII phase transition. Biochemistry. In press.) In lipid systems with L alpha----HII transitions driven by cation binding (e.g., Ca2+-cardiolipin), fusion should be more frequent than in thermotropic systems. PMID:3719075
Modulation of superconducting transition temperature in LaAlO3/SrTiO3 by SrTiO3 structural domains

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

Noad, Hilary; Moler, Kathryn

2018-01-01

The tetragonal domain structure in SrTiO3 (STO) is known to modulate the normal-state carrier density in LaAlO3/SrTiO3 (LAO/STO) heterostructures, among other electronic properties, but the effect of STO domains on the superconductivity in LAO/STO has not been fully explored. Using a scanning SQUID susceptometer microscope to map the superconducting response as a function of temperature in LAO/STO, we find that the superconducting transition temperature is spatially inhomogeneous and modulated in a pattern that is characteristic of structural domains in the STO.
Quasi-phases and pseudo-transitions in one-dimensional models with nearest neighbor interactions

NASA Astrophysics Data System (ADS)

de Souza, S. M.; Rojas, Onofre

2018-01-01

There are some particular one-dimensional models, such as the Ising-Heisenberg spin models with a variety of chain structures, which exhibit unexpected behaviors quite similar to the first and second order phase transition, which could be confused naively with an authentic phase transition. Through the analysis of the first derivative of free energy, such as entropy, magnetization, and internal energy, a "sudden" jump that closely resembles a first-order phase transition at finite temperature occurs. However, by analyzing the second derivative of free energy, such as specific heat and magnetic susceptibility at finite temperature, it behaves quite similarly to a second-order phase transition exhibiting an astonishingly sharp and fine peak. The correlation length also confirms the evidence of this pseudo-transition temperature, where a sharp peak occurs at the pseudo-critical temperature. We also present the necessary conditions for the emergence of these quasi-phases and pseudo-transitions.

Nanotwinning and structural phase transition in CdS quantum dots

NASA Astrophysics Data System (ADS)

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

2012-10-01

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

PubMed

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

2012-10-23

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

PubMed Central

Li, Dehui; Wang, Gongming; Cheng, Hung-Chieh; Chen, Chih-Yen; Wu, Hao; Liu, Yuan; Huang, Yu; Duan, Xiangfeng

2016-01-01

Methylammonium lead iodide perovskite has attracted considerable recent interest for solution processable solar cells and other optoelectronic applications. The orthorhombic-to-tetragonal phase transition in perovskite can significantly alter its optical, electrical properties and impact the corresponding applications. Here, we report a systematic investigation of the size-dependent orthorhombic-to-tetragonal phase transition using a combined temperature-dependent optical, electrical transport and transmission electron microscopy study. Our studies of individual perovskite microplates with variable thicknesses demonstrate that the phase transition temperature decreases with reducing microplate thickness. The sudden decrease of mobility around phase transition temperature and the presence of hysteresis loops in the temperature-dependent mobility confirm that the orthorhombic-to-tetragonal phase transition is a first-order phase transition. Our findings offer significant fundamental insight on the temperature- and size-dependent structural, optical and charge transport properties of perovskite materials, and can greatly impact future exploration of novel electronic and optoelectronic devices from these materials. PMID:27098114
Hydrostatic pressure-tuned magnetostructural transition and magnetocaloric effect in Mn-Co-Ge-In compounds

NASA Astrophysics Data System (ADS)

Liang, F. X.; Shen, F. R.; Liu, Y.; Li, J.; Qiao, K. M.; Wang, J.; Hu, F. X.; Sun, J. R.; Shen, B. G.

2018-05-01

Polycrystalline MnCoGe0.99In0.01 with magnetostructural transition temperature (Tmstr) around 330 K has been prepared by arc-melting technique, and the pressure-tuned magnetostructural transition as well as the magnetocaloric effect (MCE) has been investigated. The experimental results indicate that a pressure (P) smaller than 0.53 GPa can shift Tmstr to lower temperature at a considerable rate of 119 K/GPa with the coupled nature of magnetostructural transition unchanged. However, as P reaches 0.53 GPa, the martensitic structural transition temperature (TM) further shifts to 254 K while the magnetic transition temperature of austenitic phase (TCA) occurs at around 282 K, denoting the decoupling of magnetostructural transition. Further increasing P to 0.87 GPa leads the further shift of TM to a lower temperature while the TCA keeps nearly unchanged. Therefore, the entropy change (ΔS) of the MnCoGe0.99In0.01 under different magnetic fields can be tailored by adjusting the hydrostatic pressure.
Size-dependent phase transition in methylammonium lead iodide perovskite microplate crystals

DOE PAGES

Li, Dehui; Wang, Gongming; Cheng, Hung -Chieh; ...

2016-04-21

Methylammonium lead iodide perovskite has attracted considerable recent interest for solution processable solar cells and other optoelectronic applications. The orthorhombic-to-tetragonal phase transition in perovskite can significantly alter its optical, electrical properties and impact the corresponding applications. Here, we report a systematic investigation of the size-dependent orthorhombic-to-tetragonal phase transition using a combined temperature-dependent optical, electrical transport and transmission electron microscopy study. Our studies of individual perovskite microplates with variable thicknesses demonstrate that the phase transition temperature decreases with reducing microplate thickness. The sudden decrease of mobility around phase transition temperature and the presence of hysteresis loops in the temperature-dependent mobility confirmmore » that the orthorhombic-to-tetragonal phase transition is a first-order phase transition. Lastly, our findings offer significant fundamental insight on the temperature-and size-dependent structural, optical and charge transport properties of perovskite materials, and can greatly impact future exploration of novel electronic and optoelectronic devices from these materials.« 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.
Lead(II) coordination polymers based on rigid-flexible 3,5-bis-oxyacetate-benzoic acid: Structural transition driven by temperature control

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

Chen, Yong-Qiang, E-mail: chenjzxy@126.com; Tian, Yuan

2017-03-15

Three Pb(II) complexes ([Pb{sub 3}(BOABA){sub 2}(H{sub 2}O)]·H{sub 2}O){sub n} (1), ([Pb{sub 4}(BOABA){sub 2}(µ{sub 4}-O)(H{sub 2}O){sub 2}]·H{sub 2}O){sub n} (2), and [Pb{sub 3}(BOABA){sub 2}(H{sub 2}O)]{sub n} (3) (H{sub 3}BOABA=3,5-bis-oxyacetate-benzoic acid) were obtained under the same reaction systems with different temperatures. Complexes 1 and 2 are two dimensional (2D) networks based on Pb-BOABA chains and Pb{sub 4}(µ{sub 4}-O)(COO){sub 6} SBUs, respectively. Complex 3 presents an interesting three dimensional (3D) framework, was obtained by increasing the reaction temperature. Structural transition of the crystallization products is largely dependent on the reaction temperature. Moreover, the fluorescence properties of complexes 1–3 have been investigated. - Graphicalmore » abstract: Three Pb(II) coordination polymers were obtained under the same reaction systems with different temperatures. Both of complexes 1 and 2 are 2D network. 3 presents a 3D framework based on Pb–O–C rods SBUs. The 2D to 3D structures transition between three complexes was achieved successfully by temperature control. - Highlights: • Three Pb(II) complexes were obtained under the same reaction systems with different temperatures. • Structural transition of the crystallization products is largely dependent on the reaction temperature. • The luminescence properties studies reveal that three complexes exhibit yellow fluorescence emission behavior, which might be good candidates for obtaining photoluminescent materials.« less
The phase transition in VO 2 probed using x-ray, visible and infrared radiations

DOE PAGES

Kumar, Suhas; Strachan, John Paul; Kilcoyne, A. L. David; ...

2016-02-15

Vanadium dioxide (VO 2) is a model system that has been used to understand closely occurring multiband electronic (Mott) and structural (Peierls) transitions for over half a century due to continued scientific and technological interests. Among the many techniques used to study VO 2, the most frequently used involve electromagnetic radiation as a probe. Understanding of the distinct physical information provided by different probing radiations is incomplete, mostly owing to the complicated nature of the phase transitions. Here, we use transmission of spatially averaged infrared (λ = 1.5 μm) and visible (λ = 500 nm) radiations followed by spectroscopy andmore » nanoscale imaging using x-rays (λ = 2.25–2.38 nm) to probe the same VO 2 sample while controlling the ambient temperature across its hysteretic phase transitions and monitoring its electrical resistance. We directly observed nanoscale puddles of distinct electronic and structural compositions during the transition. The two main results are that, during both heating and cooling, the transition of infrared and visible transmission occurs at significantly lower temperatures than the Mott transition, and the electronic (Mott) transition occurs before the structural (Peierls) transition in temperature. We use our data to provide insights into possible microphysical origins of the different transition characteristics. We highlight that it is important to understand these effects because small changes in the nature of the probe can yield quantitatively, and even qualitatively, different results when applied to a non-trivial multiband phase transition. Our results guide more judicious use of probe type and interpretation of the resulting data.« less
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.
Structural changes and fluctuations of proteins. I. A statistical thermodynamic model.

PubMed

Ikegami, A

1977-01-01

A general theory of the structural changes and fluctuations of proteins has been proposed based on statistical thermodynamic considerations at the chain level. The "structure" of protein was assumed to be characterized by the state of secondary bonds between unique pairs of specific sites on peptide chains. Every secondary bond changes between the bonded and unbonded states by thermal agitation and the "structure" is continuously fluctuating. The free energy of the "structural state" that is defined by the fraction of secondary bonds in the bonded state has been expressed by the bond energy, the cooperative interaction between bonds, the mixing entropy of bonds, and the entropy of polypeptide chains. The most probable "structural state" can be simply determined by graphical analysis and the effect of temperature or solvent composition on it is discussed. The temperature dependence of the free energy, the probability distribution of structural states and the specific heat have been calculted for two examples of structural change. The theory predicts two different types of structural changes from the ordered to disorderd state, a "structured transition" and a "gradual structural change" with rising temperature. In the "structural transition", the probability distribution has two maxima in the temperature range of transition. In the "gradual structural change", the probabilty distribution has only one maximum during the change. A considerable fraction of secondary bonds is in the unbounded state and is always fluctuating even in the ordered state at room temperature. Such structural flucutations in a single protein molecule have been discussed quantitatively. The theory is extended to include small molecules which bind to the protein molecule and affect the structural state. The changes of structural state caused by specific and non-specific binding and allosteric effects are explained in a unified manner.
Role of the nanocrystallinity on the chemical ordering of Co(x)Pt(100-x) nanocrystals synthesized by wet chemistry.

PubMed

Kameche, Farid; Ngo, Anh-Tu; Salzemann, Caroline; Cordeiro, Marco; Sutter, Eli; Petit, Christophe

2015-11-14

Co(x)Pt(100-x) nanoalloys have been synthesized by two different chemical processes either at high or at low temperature. Their physical properties and the order/disorder phase transition induced by annealing have been investigated depending on the route of synthesis. It is demonstrated that the chemical synthesis at high temperature allows stabilization of the fcc structure of the native nanoalloys while the soft chemical approach yields mainly poly or non crystalline structure. As a result the approach of the order/disorder phase transition is strongly modified as observed by high-resolution transmission electron microscopy (HR-TEM) studies performed during in situ annealing of the different nanoalloys. The control of the nanocrystallinity leads to significant decrease in the chemical ordering temperature as the ordered structure is observed at temperatures as low as 420 °C. This in turn preserves the individual nanocrystals and prevents their coalescence usually observed during the annealing necessary for the transition to an ordered phase.
Structural relaxation driven increase in elastic modulus for a bulk metallic glass

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

Arora, Harpreet Singh; Aditya, Ayyagari V.; Mukherjee, Sundeep, E-mail: sundeep.mukherjee@unt.edu

2015-01-07

The change in elastic modulus as a function of temperature was investigated for a zirconium-based bulk metallic glass. High temperature nano-indentation was done over a wide temperature range from room temperature to the glass-transition. At higher temperature, there was a transition from inhomogeneous to homogeneous deformation, with a decrease in serrated flow and an increase in creep displacement. Hardness was found to decrease, whereas elastic modulus was found to increase with temperature. The increase in elastic modulus for metallic glass at higher temperature was explained by diffusive rearrangement of atoms resulting in free volume annihilation. This is in contrast tomore » elastic modulus increase with temperature for silicate glasses due to compaction of its open three dimensional coordinated structure without any atomic diffusion.« less
The effects of shock wave compaction on the transition temperatures of A15 structure superconductors

NASA Technical Reports Server (NTRS)

Otto, G. H.

1974-01-01

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

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

Daviau, Kierstin; Lee, Kanani K. M.

2017-04-18

We explore the stability of the ambient pressure zinc-blende polymorph (B3) structure of silicon carbide (SiC) at high pressures and temperatures where it transforms to the rocksalt (B1) structure. We find that the transition occurs ~40 GPa lower than previously measured when heated to moderately high temperatures. A lower transition pressure is consistent with the transition pressures predicted in numerous ab initio computations. We find a large volume decrease across the transition of ~17%, with the volume drop increasing at higher formation pressures, suggesting this transition is volume driven yielding a nearly pressure-independent Clapeyron slope. Such a dramatic density increasemore » occurring at pressure is important to consider in applications where SiC is exposed to extreme conditions, such as in industrial applications or planetary interiors.« less
Striking role of non-bridging oxygen on glass transition temperature of calcium aluminosilicate glass-formers

NASA Astrophysics Data System (ADS)

Bouhadja, M.; Jakse, N.; Pasturel, A.

2014-06-01

Molecular dynamics simulations are used to study the structural and dynamic properties of calcium aluminosilicate, (CaO-Al2O3)1-x(SiO2)x, glass formers along three joins, namely, R = 1, 1.57, and 3, in which the silica content x can vary from 0 to 1. For all compositions, we determined the glass-transition temperature, the abundances of the non-bridging oxygen, triclusters, and AlO5 structural units, as well as the fragility from the temperature evolution of the α-relaxation times. We clearly evidence the role played by the non-bridging oxygen linked either to Al atoms or Si atoms in the evolution of the glass-transition temperature as well as of the fragility as a function of silica content along the three joins.
Herschel/HIFI spectral line survey of the Orion Bar. Temperature and density differentiation near the PDR surface

NASA Astrophysics Data System (ADS)

Nagy, Z.; Choi, Y.; Ossenkopf-Okada, V.; van der Tak, F. F. S.; Bergin, E. A.; Gerin, M.; Joblin, C.; Röllig, M.; Simon, R.; Stutzki, J.

2017-03-01

Context. Photon dominated regions (PDRs) are interfaces between the mainly ionized and mainly molecular material around young massive stars. Analysis of the physical and chemical structure of such regions traces the impact of far-ultraviolet radiation of young massive stars on their environment. Aims: We present results on the physical and chemical structure of the prototypical high UV-illumination edge-on Orion Bar PDR from an unbiased spectral line survey with a wide spectral coverage which includes lines of many important gas coolants such as [Cii], [Ci], and CO and other key molecules such as H2CO, H2O, HCN, HCO+, and SO. Methods: A spectral scan from 480-1250 GHz and 1410-1910 GHz at 1.1 MHz resolution was obtained by the HIFI instrument on board the Herschel Space Observatory. We obtained physical parameters for the observed molecules. For molecules with multiple transitions we used rotational diagrams to obtain excitation temperatures and column densities. For species with a single detected transition we used an optically thin LTE approximation. In the case of species with available collisional rates, we also performed a non-LTE analysis to obtain kinetic temperatures, H2 volume densities, and column densities. Results: About 120 lines corresponding to 29 molecules (including isotopologues) have been detected in the Herschel/HIFI line survey, including 11 transitions of CO, 7 transitions of 13CO, 6 transitions of C18O, 10 transitions of H2CO, and 6 transitions of H2O. The rotational temperatures are in the range between 22 and 146 K and the column densities are in the range between 1.8 × 1012 cm-2 and 4.5 × 1017 cm-2. For species with at least three detected transitions and available collisional excitation rates we derived a best fit kinetic temperature and H2 volume density. Most species trace kinetic temperatures in the range between 100 and 150 K and H2 volume densities in the range between 105 and 106 cm-3. The species with temperatures and/or densities outside this range include the H2CO transitions tracing a very high temperature (315 K) and density (1.4 × 106 cm-3) component and SO corresponding to the lowest temperature (56 K) measured as a part of this line survey. Conclusions: The observed lines/species reveal a range of physical conditions (gas density/temperature) involving structures at high density/high pressure, making the traditional clump/interclump picture of the Orion Bar obsolete.
Ordering-separation phase transitions in a Co3V alloy

NASA Astrophysics Data System (ADS)

Ustinovshchikov, Yu. I.

2017-01-01

The microstructure of the Co3V alloy formed by heat treatment at various temperatures is studied by transmission electron microscopy. Two ordering-separation phase transitions are revealed at temperatures of 400-450 and 800°C. At the high-temperature phase separation, the microstructure consists of bcc vanadium particles and an fcc solid solution; at the low-temperature phase separation, the microstructure is cellular. In the ordering range, the microstructure consists of chemical compound Co3V particles chaotically arranged in the solid solution. The structure of the Co3V alloy is shown not to correspond to the structures indicated in the Co-V phase diagram at any temperatures.
Structure-dependent water transport across nanopores of carbon nanotubes: toward selective gating upon temperature regulation.

PubMed

Zhao, Kuiwen; Wu, Huiying

2015-04-28

Determining water structure in nanopores and its influence on water transport behaviour is of great importance for understanding and regulating the transport across nanopores. Here we report an ultrafast-slow flow transition phenomenon for water transport across nanopores of carbon nanotubes owing to the change in water structure in nanopores induced by temperature. By performing extensive molecular dynamics simulations, we show the dependence of water transport behaviours on water structures. Our results indicate that owing to the change in water structure in nanopores, water flux across nanopores with certain pore sizes decreases sharply (nearly 3 orders of magnitude) with the decreasing temperature. This phenomenon is very sensitive to the pore size. The threshold temperatures for the occurrence of the ultrafast-slow flow transition for water transport are also determined for various pore sizes. These findings suggest a novel protocol for selective gating of water and proton conduction across nanopores and temperature-controlled drug release.
First-principles study of high-pressure structural phase transitions of magnesium

NASA Astrophysics Data System (ADS)

Liu, Qiuxiang; Fan, Changzeng; Zhang, Ruijun

2009-06-01

The structural phase transitions for the hcp, bcc, dhcp, and fcc of magnesium at hydrostatic pressures larger than about 200 GPa at zero temperature are studied by first-principles total energy calculations. The plane-wave basis pseudopotential method has been adopted, in which the generalized gradient approximation implanted in the CASTEP code is employed. By comparing the enthalpy differences of the hcp structure with other three structures under different pressures, it can be seen that when the pressure becomes higher than about 65, 130, and 190 GPa, the bcc, dhcp, and fcc structures become more stable relative to the hcp structure, respectively. Due to the lowest enthalpy value of the bcc structure above 65 GPa, it can be deduced that magnesium may transform to the bcc structure from the ground state hcp structure around 65 GPa, but no further phase transitions occur without additionally applying high temperature. In addition, the equation of state of magnesium is calculated, indicating that bcc structure is the softest phase.
Candidate Elastic Quantum Critical Point in LaCu 6 - x Au x

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

Poudel, Lekh; May, Andrew F.; Koehler, Michael R.

2016-11-30

In this paper, the structural properties of LaCu 6-xAu x are studied using neutron diffraction, x-ray diffraction, and heat capacity measurements. The continuous orthorhombic-monoclinic structural phase transition in LaCu 6 is suppressed linearly with Au substitution until a complete suppression of the structural phase transition occurs at the critical composition x c=0.3. Heat capacity measurements at low temperatures indicate residual structural instability at x c. The instability is ferroelastic in nature, with density functional theory calculations showing negligible coupling to electronic states near the Fermi level. Finally, the data and calculations presented here are consistent with the zero temperature terminationmore » of a continuous structural phase transition suggesting that the LaCu 6-xAu x series hosts an elastic quantum critical point.« less

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.
Microstructure from ferroelastic transitions using strain pseudospin clock models in two and three dimensions: A local mean-field analysis

NASA Astrophysics Data System (ADS)

Vasseur, Romain; Lookman, Turab; Shenoy, Subodh R.

2010-09-01

We show how microstructure can arise in first-order ferroelastic structural transitions, in two and three spatial dimensions, through a local mean-field approximation of their pseudospin Hamiltonians, that include anisotropic elastic interactions. Such transitions have symmetry-selected physical strains as their NOP -component order parameters, with Landau free energies that have a single zero-strain “austenite” minimum at high temperatures, and spontaneous-strain “martensite” minima of NV structural variants at low temperatures. The total free energy also has gradient terms, and power-law anisotropic effective interactions, induced by “no-dislocation” St Venant compatibility constraints. In a reduced description, the strains at Landau minima induce temperature dependent, clocklike ZNV+1 Hamiltonians, with NOP -component strain-pseudospin vectors S⃗ pointing to NV+1 discrete values (including zero). We study elastic texturing in five such first-order structural transitions through a local mean-field approximation of their pseudospin Hamiltonians, that include the power-law interactions. As a prototype, we consider the two-variant square/rectangle transition, with a one-component pseudospin taking NV+1=3 values of S=0,±1 , as in a generalized Blume-Capel model. We then consider transitions with two-component (NOP=2) pseudospins: the equilateral to centered rectangle (NV=3) ; the square to oblique polygon (NV=4) ; the triangle to oblique (NV=6) transitions; and finally the three-dimensional (3D) cubic to tetragonal transition (NV=3) . The local mean-field solutions in two-dimensional and 3D yield oriented domain-wall patterns as from continuous-variable strain dynamics, showing the discrete-variable models capture the essential ferroelastic texturings. Other related Hamiltonians illustrate that structural transitions in materials science can be the source of interesting spin models in statistical mechanics.
Voltage gating by molecular subunits of Na+ and K+ ion channels: higher-dimensional cubic kinetics, rate constants, and temperature

PubMed Central

2015-01-01

The structural similarity between the primary molecules of voltage-gated Na and K channels (alpha subunits) and activation gating in the Hodgkin-Huxley model is brought into full agreement by increasing the model's sodium kinetics to fourth order (m3 → m4). Both structures then virtually imply activation gating by four independent subprocesses acting in parallel. The kinetics coalesce in four-dimensional (4D) cubic diagrams (16 states, 32 reversible transitions) that show the structure to be highly failure resistant against significant partial loss of gating function. Rate constants, as fitted in phase plot data of retinal ganglion cell excitation, reflect the molecular nature of the gating transitions. Additional dimensions (6D cubic diagrams) accommodate kinetically coupled sodium inactivation and gating processes associated with beta subunits. The gating transitions of coupled sodium inactivation appear to be thermodynamically irreversible; response to dielectric surface charges (capacitive displacement) provides a potential energy source for those transitions and yields highly energy-efficient excitation. A comparison of temperature responses of the squid giant axon (apparently Arrhenius) and mammalian channel gating yields kinetic Q10 = 2.2 for alpha unit gating, whose transitions are rate-limiting at mammalian temperatures; beta unit kinetic Q10 = 14 reproduces the observed non-Arrhenius deviation of mammalian gating at low temperatures; the Q10 of sodium inactivation gating matches the rate-limiting component of activation gating at all temperatures. The model kinetics reproduce the physiologically large frequency range for repetitive firing in ganglion cells and the physiologically observed strong temperature dependence of recovery from inactivation. PMID:25867741
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.
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.
Structural, dielectric and magnetic studies of magnetoelectric trirutile Fe{sub 2}TeO{sub 6}

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

Kaushik, S. D., E-mail: sdkaushik@csr.res.in; Sahu, B.; Mohapatra, S. R.

2016-05-23

We have investigated structural, magnetic and dielectric properties of Fe{sub 2}TeO{sub 6} which is a magnetoelectric antiferromagnet with the trirutile lattice. Rietveld analysis of room temperature X-ray diffraction data shows the phase purity of the sample with tetragonal trirutile structure (space group P4{sub 2}/mnm). The DC susceptibility measurement performed on polycrystalline powders exhibits antiferromagnetic ordering below transition temperature ~ 210K. The employment of Curie-Weiss law to inverse magnetic susceptibility only in the temperature range 350-260 K indicates the magnetic ordering starts developing before the transition temperature. The temperature dependent dielectric measurements show an intrinsic behavior of dielectric constant below 150more » K while a continuous increase in dielectric constant with temperature above 150 K may be attributed to a small increase in electrical conduction, known commonly in the literatures.« less
Ab Initio Simulations of Temperature Dependent Phase Stability and Martensitic Transitions in NiTi

NASA Technical Reports Server (NTRS)

Haskins, Justin B.; Thompson, Alexander E.; Lawson, John W.

2016-01-01

For NiTi based alloys, the shape memory effect is governed by a transition from a low-temperature martensite phase to a high-temperature austenite phase. Despite considerable experimental and computational work, basic questions regarding the stability of the phases and the martensitic phase transition remain unclear even for the simple case of binary, equiatomic NiTi. We perform ab initio molecular dynamics simulations to describe the temperature-dependent behavior of NiTi and resolve several of these outstanding issues. Structural correlation functions and finite temperature phonon spectra are evaluated to determine phase stability. In particular, we show that finite temperature, entropic effects stabilize the experimentally observed martensite (B19') and austenite (B2) phases while destabilizing the theoretically predicted (B33) phase. Free energy computations based on ab initio thermodynamic integration confirm these results and permit estimates of the transition temperature between the phases. In addition to the martensitic phase transition, we predict a new transition between the B33 and B19' phases. The role of defects in suppressing these phase transformations is discussed.
Structural, magnetic and transport studies of Mn0.8Cr0.2CoGe alloy

NASA Astrophysics Data System (ADS)

Das, S. C.; Dutta, P.; Pramanick, S.; Chatterjee, S.

2018-04-01

Different physical and functional properties of Mn0.8Cr0.2CoGe alloy has been investigated through structural, magnetic and electrical transport measurements. Substitution of Cr for Mn results significant decrease in both structural and magnetic transition temperature and brings them well below the room temperature. A reasonable amount of conventional magnetocaloric effect (ΔS˜ - 2.22 J/kg-K for magnetic field (H) changing from 0 to 50 kOe) with large relative cooling power (251.7 J/kg for H changing from 0 to 50 kOe) has also been observed around the region of transition. On thermal cycling through the structural transition, noticeable training effect is found to be associated with the resistivity of the alloy.
Predicting the glass transition temperature of bioactive glasses from their molecular chemical composition.

PubMed

Hill, Robert G; Brauer, Delia S

2011-10-01

A recently published paper (M.D. O'Donnell, Acta Biomaterialia 7 (2011) 2264-2269) suggests that it is possible to correlate the glass transition temperature (T(g)) of bioactive glasses with their molar composition, based on iterative least-squares fitting of published T(g) data. However, we show that the glass structure is an important parameter in determining T(g). Phase separation, local structural effects and components (intermediate oxides) which can switch their structural role in the glass network need to be taken into consideration, as they are likely to influence the glass transition temperature of bioactive glasses. Although the model suggested by O'Donnell works reasonably well for glasses within the composition range presented, it is oversimplified and fails for glasses outside certain compositional boundaries. Copyright © 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
Superconductivity in zirconium-rhodium alloys

NASA Technical Reports Server (NTRS)

Zegler, S. T.

1969-01-01

Metallographic studies and transition temperature measurements were made with isothermally annealed and water-quenched zirconium-rhodium alloys. The results clarify both the solid-state phase relations at the Zr-rich end of the Zr-Rh alloy system and the influence upon the superconducting transition temperature of structure and composition.
Unusually sharp paramagnetic phase transition in thin film Fe3Pt invar

NASA Astrophysics Data System (ADS)

Drisko, Jasper; Cumings, John

2013-03-01

Invar alloys, typically 3d transition metal rich systems, are most commonly known for their extremely low coefficients of thermal expansion (CTE) over a wide range of temperatures close to room temperature. This anomalous behavior in the CTE lends Invar to a variety of important applications in precision mechanical devices, scientific instruments, and sensors, among others. Many theoretical models of Invar have been proposed over the years, the most promising of which is a system described by two coexisting phases, one high-spin high-volume and the other low-spin low-volume, that compete to stabilize the volume of the material as the temperature is changed. However, no theory has yet been able to explain all experimental observations across the range of Invar alloys, especially at finite temperature. We have fabricated thin films of a Fe3Pt Invar alloy and investigate them using Lorentz Transmission Electron Microscopy (TEM). 23nm films are deposited onto SiN membrane substrates via radio-frequency magnetron sputtering from a pure Fe target decorated with Pt pieces. We observe novel magnetic domain structures and an unusually sharp phase transition between ferromagnetic (FM) and paramagnetic (PM) regions of the film under a temperature gradient. This sharp transition suggests that the FM-to-PM transition may be first order, perhaps containing a structural-elastic component to the order parameter. However, electron diffraction reveals that both the FM and PM regions have the same FCC crystal structure.
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.
Structure and physical properties of YCoO3 at temperatures up to 1000K

NASA Astrophysics Data System (ADS)

Knížek, K.; Jirák, Z.; Hejtmánek, J.; Veverka, M.; Maryško, M.; Hauback, B. C.; Fjellvåg, H.

2006-06-01

The crystal structure of perovskite YCoO3 has been studied by neutron powder diffraction up to high temperatures. The orthorhombic Pbnm symmetry is confirmed in the whole temperature range. A significant isotropic enlargement of CoO6 octahedra is evidenced above 600K leading to unit cell expansion and increased octahedral tilting. Supported by complementary physical measurements, the origin of anomalous expansion is identified with a gradual transition of Co3+ ions from the diamagnetic low-spin (S=0) ground state to excited magnetic states with spin S=1 or 2. The magnetic transition is closely followed by a broad resistivity transition of the insulator-metal type, centered at 750K . The changes in magnetic susceptibility, electric resistivity, thermopower and thermal conductivity associated with transitions in YCoO3 are discussed in comparison with similar data on related perovskite LaCoO3 .
Crystal structures and high-temperature phase-transitions in SrNdMRuO{sub 6} (M=Zn,Co,Mg,Ni) new double perovskites studied by symmetry-mode analysis

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

Iturbe-Zabalo, E., E-mail: iturbe@ill.fr; Fisika Aplikatua II Saila, Zientzia eta Teknologia Fakultatea, UPV/EHU, P.O. Box 644, 48080 Bilbao; Igartua, J.M.

2013-02-15

Crystal structures of SrNdZnRuO{sub 6}, SrNdCoRuO{sub 6}, SrNdMgRuO{sub 6} and SrNdNiRuO{sub 6} double perovskites have been studied by X-ray, synchrotron radiation and neutron powder diffraction method, at different temperatures, and using the symmetry-mode analysis. All compounds adopt the monoclinic space group P2{sub 1}/n at room-temperature, and contain a completely ordered array of the tilted MO{sub 6} and RuO{sub 6} octahedra, whereas Sr/Nd cations are completely disordered. The analysis of the structures in terms of symmetry-adapted modes of the parent phase allows the identification of the modes responsible for the phase-transition. The high-temperature study (300-1250 K) has shown that the compoundsmore » present a temperature induced structural phase-transition: P2{sub 1}/n{yields}P4{sub 2}/n{yields}Fm3{sup Macron }m. - Graphical abstract: Representation of the dominant distortion modes of the symmetry mode decomposition of the room-temperature (P2{sub 1}/n), intermediate (P4{sub 2}/n) and cubic (Fm-3m) phase SrNdMRuO{sub 6} (M=Zn,Co,Mg,Ni), with respect to the parent phase Fm-3m. The dominant distortion modes are: in the monoclinic phase-GM{sub 4}{sup +} (blue arrow), X{sub 3}{sup +} (green arrow) and X{sub 5}{sup +} acting on A-site cations (red arrow); in the tetragonal phase-GM{sub 4}{sup +} (pink arrow), X{sub 3}{sup +} (light blue arrow) and X{sub 5}{sup +} acting on A-site cations (brown arrow). Highlights: Black-Right-Pointing-Pointer Structural study of four ruthenate double perovskites. Black-Right-Pointing-Pointer Room-temperature structural determination using symmetry-mode procedure. Black-Right-Pointing-Pointer Determination of temperature induced structural phase-transitions. Black-Right-Pointing-Pointer Symmetry adapted-mode analysis.« less
Structure and phase transitions of asphaltenes in solutions

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

Tar, M.M. de; Sheu, E.Y.; Storm, D.A.

The authors investigated the rheological properties of two vacuum resid fractions in a series of solvents. The authors measured the viscosity as a function of concentration and temperature respectively. In this study, two aspects were focused: (1) the concentration dependence of viscosity for the pentane soluble fractions in a series of n-alkane solvents for study of the particle structure, and (2) the temperature dependence of viscosity of the heptane insoluble fraction in toluene at various concentrations for the study of the phase transitions. From their results it was found that all the systems studied are Newtonian. The results for (1)more » show that the particles are approximately spherical and as the carbon number of the n-alkane solvent increases, the quality of the solvent increases, thereby increasing the particle solvation. This result is consistent with that reported in a recent paper by Ali and Saleem. Also, the particles were found to behave similarly to colloidal particles. As for (2), a glass-like transition was observed at 50% concentration (0.31 volume fraction) with glass transition temperature at about 254 K, while no structural or phase transitions were observed for concentrations below 50%.« less
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.
Enhanced sampling simulation analysis of the structure of lignin in the THF–water miscibility gap

DOE PAGES

Smith, Micholas Dean; Petridis, Loukas; Cheng, Xiaolin; ...

2016-01-26

Using temperature replica-exchange molecular dynamics, we characterize a globule-to-coil transition for a softwood-like lignin biopolymer in a tetrahydrofuran (THF)-water cosolvent system at temperatures at which the cosolvent undergoes a de-mixing transition. The lignin is found to be in a coil state, similar to that in the high-temperature miscible region. Analysis of the transition kinetics indicates that THF acts in a surfactant-like fashion. In conclusion, the present study thus suggests that THF-water based pretreatments may efficiently remove lignin from biomass even at relatively low (non-water boiling) temperatures.
Extended investigation of intermartensitic transitions in Ni-Mn-Ga magnetic shape memory alloys: A detailed phase diagram determination

NASA Astrophysics Data System (ADS)

ĆakÎ¹r, AslÎ¹; Righi, Lara; Albertini, Franca; Acet, Mehmet; Farle, Michael; Aktürk, Selçuk

2013-11-01

Martensitic transitions in shape memory Ni-Mn-Ga Heusler alloys take place between a high temperature austenite and a low temperature martensite phase. However, intermartensitic transformations have also been encountered that occur from one martensite phase to another. To examine intermartensitic transitions in magnetic shape memory alloys in detail, we carried out temperature dependent magnetization, resistivity, and x-ray diffraction measurements to investigate the intermartensitic transition in Ni50Mn50-xGax in the composition range 12≤x≤25 at. %. Rietveld refined x-ray diffraction results are found to be consistent with magnetization and resistivity data. Depending on composition, we observe that intermartensitic transitions occur in the sequences 7M→L10, 5M →7M, and 5M→7M→L10 with decreasing temperature. The L10 non-modulated structure is most stable at low temperature.
Unexpected Nonlinear Effects in Superconducting Transition-Edge Sensors

NASA Technical Reports Server (NTRS)

Sadleir, John

2016-01-01

When a normal metal transitions into the superconducting state the DC resistance drops from a finite value to zero over some finite transition width in temperature, current, and magnetic field. Superconducting transition-edge sensors (TESs) operate within this transition region and uses resistive changes to measure deposited thermal energy. This resistive transition is not perfectly smooth and a wide range of TES designs and materials show sub-structure in the resistive transition (as seen in smooth nonmonotonic behavior, jump discontinuities, and hysteresis in the devices current-voltage relation and derivatives of the resistance with respect to temperature, bias current, and magnetic field). TES technology has advanced to the point where for many applications this structure is the limiting factor in performance and optimization consists of finding operating points away from these structures. For example, operating at or near this structure can lead to nonlinearity in the detectors response and gain scale, limit the spectral range of the detector by limiting the usable resistive range, and degrade energy resolution. The origin of much of this substructure is unknown. This presentation investigates a number of possible sources in turn. First we model the TES as a superconducting weak-link and solve for the characteristic differential equations current and voltage time dependence. We find:(1) measured DC biased current-voltage relationship is the time-average of a much higher frequency limit cycle solution.(2) We calculate the fundamental frequency and estimate the power radiated from the TES treating the bias leads as an antennae.(3) The solution for a set of circuit parameters becomes multivalued leading to current transitions between levels.(4)The circuit parameters can change the measure resistance and mask the true critical current. As a consequence the TES resistance surface is not just a function of temperature, current, and magnetic field but is also a function of the circuit elements (such as shunt resistor, SQUID inductance, and capacitor values). In other words, same device measured in different electrical circuits will have a different resistive surface in temperature, current, and magnetic field. Next we consider that at the transition temperature of a superconductor both the magnetic penetration depth and coherence length are divergent. As a consequence these important characteristic length scales are changing with operating point. We present measurements on devices showing commensurate behavior between these characteristic lengths and the length scale of added normal metal structures. Reordering of proximity vortices leads to discontinuities and irreversibility of the current-voltage curves. Last we consider a weak-link TES including both thermal activated resistance effects and the effect of the magnetic penetration depth being a function of temperature and magnetic field. We derive its impact on the resistive transition surface and the important device parameters a and b.
Isothermal transitions of a thermosetting system

NASA Technical Reports Server (NTRS)

Gillham, J. K.; Benci, J. A.; Noshay, A.

1974-01-01

A study of the curing reactions of a cycloaliphatic epoxy resin/anhydride system by torsional braid analysis showed the existence of two critical isothermal temperatures - namely, the maximum glass transition temperature of the thermoset system and the glass transition temperature of the material at its gel point. Two rheologically active kinetic transitions occur during isothermal cure which correspond to gelation and vitrification. Three types of isothermal behavior occur. Methods for determining the time to gel and the time to vitrify, and also the two above-mentioned critical isothermal temperatures, have been developed. The time to gel obeyed the Arrhenius relationship, whereas the time to vitrify passed through a minimum. Application of these results to thermosetting systems in general is discussed in terms of the influence of molecular structure on the values of the critical isothermal temperatures.

Generalization of soft phonon modes

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

Rudin, Sven P.

Soft phonon modes describe a collective movement of atoms that transform a higher-symmetry crystal structure into a lower-symmetry crystal structure. Such structural transformations occur at finite temperatures, where the phonons (i.e., the low-temperature vibrational modes) and the static perfect crystal structures provide an incomplete picture of the dynamics. In this paper, principal vibrational modes (PVMs) are introduced as descriptors of the dynamics of a material system withmore » $N$ atoms. The PVMs represent the independent collective movements of the atoms at a given temperature. Molecular dynamics (MD) simulations, here in the form of quantum MD using density functional theory calculations, provide both the data describing the atomic motion and the data used to construct the PVMs. The leading mode, $${\\mathrm{PVM}}_{0}$$, represents the $3N$-dimensional direction in which the system moves with greatest amplitude. For structural phase transitions, $${\\mathrm{PVM}}_{0}$$ serves as a generalization of soft phonon modes. At low temperatures, $${\\mathrm{PVM}}_{0}$$ reproduces the soft phonon mode in systems where one phonon dominates the phase transformation. In general, multiple phonon modes combine to describe a transformation, in which case $${\\mathrm{PVM}}_{0}$$ culls these phonon modes. Moreover, while soft phonon modes arise in the higher-symmetry crystal structure, $${\\mathrm{PVM}}_{0}$$ can be equally well calculated on either side of the structural phase transition. Finally, two applications demonstrate these properties: first, transitions into and out of bcc titanium, and, second, the two crystal structures proposed for the $${\\beta}$$ phase of uranium, the higher-symmetry structure of which stabilizes with temperature.« less
Generalization of soft phonon modes

DOE PAGES

Rudin, Sven P.

2018-04-27

Soft phonon modes describe a collective movement of atoms that transform a higher-symmetry crystal structure into a lower-symmetry crystal structure. Such structural transformations occur at finite temperatures, where the phonons (i.e., the low-temperature vibrational modes) and the static perfect crystal structures provide an incomplete picture of the dynamics. In this paper, principal vibrational modes (PVMs) are introduced as descriptors of the dynamics of a material system withmore » $N$ atoms. The PVMs represent the independent collective movements of the atoms at a given temperature. Molecular dynamics (MD) simulations, here in the form of quantum MD using density functional theory calculations, provide both the data describing the atomic motion and the data used to construct the PVMs. The leading mode, $${\\mathrm{PVM}}_{0}$$, represents the $3N$-dimensional direction in which the system moves with greatest amplitude. For structural phase transitions, $${\\mathrm{PVM}}_{0}$$ serves as a generalization of soft phonon modes. At low temperatures, $${\\mathrm{PVM}}_{0}$$ reproduces the soft phonon mode in systems where one phonon dominates the phase transformation. In general, multiple phonon modes combine to describe a transformation, in which case $${\\mathrm{PVM}}_{0}$$ culls these phonon modes. Moreover, while soft phonon modes arise in the higher-symmetry crystal structure, $${\\mathrm{PVM}}_{0}$$ can be equally well calculated on either side of the structural phase transition. Finally, two applications demonstrate these properties: first, transitions into and out of bcc titanium, and, second, the two crystal structures proposed for the $${\\beta}$$ phase of uranium, the higher-symmetry structure of which stabilizes with temperature.« less
Novel penta-graphene nanotubes: strain-induced structural and semiconductor–metal transitions

DOE PAGES

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

2017-11-17

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

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

Wang, Zhanyu; Cao, Xinran; Qiao, Chong

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

NASA Astrophysics Data System (ADS)

Andreev, A. K.; Solntsev, Yu. P.

2008-04-01

The possibility of the determination of the tendency of cast and deformed steels to brittle fracture using the temperature dependence of the small-plastic-strain rate is studied. The temperature corresponding to the maximum in this curve is found to indicate an abrupt decrease in the steel plasticity, which makes it possible to interpret it as the ductile-brittle transition temperature depending only on the structure of a material.
On relaxation nature of glass transition in amorphous materials

NASA Astrophysics Data System (ADS)

Sanditov, Damba S.; Ojovan, Michael I.

2017-10-01

A short review on relaxation theories of glass transition is presented. The main attention is paid to modern aspects of the glass transition equation qτg = C, suggested by Bartenev in 1951 (q - cooling rate of the melt, τg - structural relaxation time at the glass transition temperature Tg). This equation represents a criterion of structural relaxation at transition from liquid to glass at T = Tg (analogous to the condition of mechanical relaxation ωτ = 1, where the maximum of mechanical loss is observed). The empirical parameter С = δTg has the meaning of temperature range δTg that characterizes the liquid-glass transition. Different approaches of δTg calculation are reviewed. In the framework of the model of delocalized atoms a modified kinetic criterion of glass transition is proposed (q/Tg)τg = Cg, where Cg ≅ 7·10-3 is a practically universal dimensionless constant. It depends on fraction of fluctuation volume fg, which is frozen at the glass transition temperature Cg = fg/ln(1/fg). The value of fg is approximately constant fg ≅ 0.025. At Tg the process of atom delocalization, i.e. its displacement from the equilibrium position, is frozen. In silicate glasses atom delocalization is reduced to critical displacement of bridge oxygen atom in Si-O-Si bridge necessary to switch a valence bond according to Muller and Nemilov. An equation is derived for the temperature dependence of viscosity of glass-forming liquids in the wide temperature range, including the liquid-glass transition and the region of higher temperatures. Notion of (bridge) atom delocalization is developed, which is related to necessity of local low activation deformation of structural network for realization of elementary act of viscous flow - activated switch of a valence (bridge) bond. Without atom delocalization (;trigger mechanism;) a switch of the valence bond is impossible and, consequently, the viscous flow. Thus the freezing of atom delocalization process at low temperatures, around Tg, leads to the cease of the viscous flow and transition of a melt to a glassy state. This occurs when the energy of disordered lattice thermal vibrations averaged to one atom becomes equal or less than the energy of atom delocalization. The Bartenev equation for cooling rate dependence of glass transition temperature Tg = Tg(q) is discussed. The value of fg calculated from the data on the Tg(q) dependence coincides with result of the fg calculation using the data on viscosity near the glass transition. Derivation of the Bartenev equation with the account of temperature dependence of activation energy of glass transition process is considered. The obtained generalized relation describes the Tg(q) dependence in a wider interval of the cooling rate compared Bartenev equation. Experimental data related to standard cooling rate q = 3 K/min were used in this work.
Transition from Arrhenius to non-Arrhenius temperature dependence of structural relaxation time in glass-forming liquids: continuous versus discontinuous scenario.

PubMed

Popova, V A; Surovtsev, N V

2014-09-01

The temperature dependences of α relaxation time τ(α)(T) of three glass-forming liquids (salol, o-terphenyl, and α-picoline) were investigated by a depolarized light scattering technique. A detailed description of τ(α)(T) near T(A), the temperature of the transition from the Arrhenius law at high temperatures to a non-Arrhenius behavior of τ(α)(T) at lower temperatures, was done. It was found that this transition is quite sharp. If the transition is described as switching from the Arrhenius law to the Vogel-Fulcher-Tammann law, it occurs within the temperature range of about 15 K or less. Most of the known expressions for τ(α)(T) cannot describe this sharp transition. Our analysis revealed that this transition can be described either as a discontinuous transition in the spirit of the frustration-limited domain theory [D. Kivelson, G. Tarjus, X. Zhao, and S. A. Kivelson, Phys. Rev. E 53, 751 (1996)], implying a phase transition, or by a phenomenological expression recently suggested [B. Schmidtke, N. Petzold, R. Kahlau, M. Hofmann, and E. A. Rössler, Phys. Rev. E 86, 041507 (2012)], where the activation energy includes the term depending exponentially on temperature.
Composition-related structural transition of random peptides: insight into the boundary between intrinsically disordered proteins and folded proteins.

PubMed

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

2018-05-16

Previous studies based on bioinformatics showed that there is a sharp distinction of structural features and residue composition between the intrinsically disordered proteins and the folded proteins. What induces such a composition-related structural transition? How do various kinds of interactions work in such processes? In this work, we investigate these problems based on a survey on peptides randomly composed of charged residues (including glutamic acids and lysines) and the residues with different hydrophobicity, such as alanines, glycines, or phenylalanines. Based on simulations using all-atom model and replica-exchange Monte Carlo method, a coil-globule transition is observed for each peptide. The corresponding transition temperature is found to be dependent on the contents of the hydrophobic and charged residues. For several cases, when the mean hydrophobicity is larger than a certain threshold, the transition temperature is higher than the room temperature, and vise versa. These thresholds of hydrophobicity and net charge are quantitatively consistent with the border line observed from the study of bioinformatics. These results outline the basic physical reasons for the compositional distinction between the intrinsically disordered proteins and the folded proteins. Furthermore, the contributions of various interactions to the structural variation of peptides are analyzed based on the contact statistics and the charge-pattern dependence of the gyration radii of the peptides. Our observations imply that the hydrophobicity contributes essentially to such composition-related transitions. Thus, we achieve a better understanding on composition-structure relation of the natural proteins and the underlying physics.
Temperature-driven topological quantum phase transitions in a phase-change material Ge2Sb2Te5.

PubMed

Eremeev, S V; Rusinov, I P; Echenique, P M; Chulkov, E V

2016-12-13

The Ge 2 Sb 2 Te 5 is a phase-change material widely used in optical memory devices and is a leading candidate for next generation non-volatile random access memory devices which are key elements of various electronics and portable systems. Despite the compound is under intense investigation its electronic structure is currently not fully understood. The present work sheds new light on the electronic structure of the Ge 2 Sb 2 Te 5 crystalline phases. We demonstrate by predicting from first-principles calculations that stable crystal structures of Ge 2 Sb 2 Te 5 possess different topological quantum phases: a topological insulator phase is realized in low-temperature structure and Weyl semimetal phase is a characteristic of the high-temperature structure. Since the structural phase transitions are caused by the temperature the switching between different topologically non-trivial phases can be driven by variation of the temperature. The obtained results reveal the rich physics of the Ge 2 Sb 2 Te 5 compound and open previously unexplored possibility for spintronics applications of this material, substantially expanding its application potential.
Effect of chemical pressure on the electronic phase transition in Ca 1-x Sr x Mn 7 O 12 films

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

Huon, A.; Lee, D.; Herklotz, A.

Here, we demonstrate how chemical pressure affects the structural and electronic phase transitions of the quadruple perovskite CaMn 7O 12 by Sr doping, a compound that exhibits a charge-ordering transition above room temperature making it a candidate for oxide electronics. We also have synthesized Ca 1-xSr xMn 7O 12 (0 ≤ x ≤ 0.6) thin films by oxide molecular beam epitaxy on (LaAlO 3) 0.3(SrAl 0.5Ta 0.5O 3) 0.7 (LSAT) substrates. The substitution of Sr for Ca results in a linear expansion of the lattice, as revealed by X-ray diffraction. Temperature-dependent resistivity and X-ray diffraction measurements are used to demonstratemore » that the coupled charge-ordering and structural phase transitions can be tuned with Sr doping. An increase in Sr concentration acts to decrease the phase transition temperature (T*) from 426 K at x = 0 to 385 K at x = 0.6. Furthemore, the presence of a tunable electronic phase transition, above room temperature, points to the potential applicability of Ca 1-xSr xMn 7O 12 in sensors or oxide electronics, for example, via charge doping.« less
Dimensionality tuning of the electronic structure in Fe3Ga4 magnetic materials

NASA Astrophysics Data System (ADS)

Moura, K. O.; de Oliveira, L. A. S.; Rosa, P. F. S.; Jesus, C. B. R.; Saleta, M. E.; Granado, E.; Béron, F.; Pagliuso, P. G.; Pirota, K. R.

2016-06-01

This work reports on the dimensionality effects on the magnetic behavior of Fe3Ga4 compounds by means of magnetic susceptibility, electrical resistivity, and specific heat measurements. Our results show that reducing the Fe3Ga4 dimensionality, via nanowire shape, intriguingly modifies its electronic structure. In particular, the bulk system exhibits two transitions, a ferromagnetic (FM) transition temperature at T1 = 50 K and an antiferromagnetic (AFM) one at T2 = 390 K. On the other hand, nanowires shift these transition temperatures, towards higher and lower temperature for T1 and T2, respectively. Moreover, the dimensionality reduction seems to also modify the microscopic nature of the T1 transition. Instead of a FM to AFM transition, as observed in the 3D system, a transition from FM to ferrimagnetic (FERRI) or to coexistence of FM and AFM phases is found for the nanowires. Our results allowed us to propose the magnetic field-temperature phase diagram for Fe3Ga4 in both bulk and nanostructured forms. The interesting microscopic tuning of the magnetic interactions induced by dimensionality in Fe3Ga4 opens a new route to optimize the use of such materials in nanostructured devices.
Dimensionality tuning of the electronic structure in Fe3Ga4 magnetic materials

PubMed Central

Moura, K. O.; de Oliveira, L. A. S.; Rosa, P. F. S.; Jesus, C. B. R.; Saleta, M. E.; Granado, E.; Béron, F.; Pagliuso, P. G.; Pirota, K. R.

2016-01-01

This work reports on the dimensionality effects on the magnetic behavior of Fe3Ga4 compounds by means of magnetic susceptibility, electrical resistivity, and specific heat measurements. Our results show that reducing the Fe3Ga4 dimensionality, via nanowire shape, intriguingly modifies its electronic structure. In particular, the bulk system exhibits two transitions, a ferromagnetic (FM) transition temperature at T1 = 50 K and an antiferromagnetic (AFM) one at T2 = 390 K. On the other hand, nanowires shift these transition temperatures, towards higher and lower temperature for T1 and T2, respectively. Moreover, the dimensionality reduction seems to also modify the microscopic nature of the T1 transition. Instead of a FM to AFM transition, as observed in the 3D system, a transition from FM to ferrimagnetic (FERRI) or to coexistence of FM and AFM phases is found for the nanowires. Our results allowed us to propose the magnetic field-temperature phase diagram for Fe3Ga4 in both bulk and nanostructured forms. The interesting microscopic tuning of the magnetic interactions induced by dimensionality in Fe3Ga4 opens a new route to optimize the use of such materials in nanostructured devices. PMID:27329581
Effect of chemical pressure on the electronic phase transition in Ca 1-x Sr x Mn 7 O 12 films

DOE PAGES

Huon, A.; Lee, D.; Herklotz, A.; ...

2017-09-18

Here, we demonstrate how chemical pressure affects the structural and electronic phase transitions of the quadruple perovskite CaMn 7O 12 by Sr doping, a compound that exhibits a charge-ordering transition above room temperature making it a candidate for oxide electronics. We also have synthesized Ca 1-xSr xMn 7O 12 (0 ≤ x ≤ 0.6) thin films by oxide molecular beam epitaxy on (LaAlO 3) 0.3(SrAl 0.5Ta 0.5O 3) 0.7 (LSAT) substrates. The substitution of Sr for Ca results in a linear expansion of the lattice, as revealed by X-ray diffraction. Temperature-dependent resistivity and X-ray diffraction measurements are used to demonstratemore » that the coupled charge-ordering and structural phase transitions can be tuned with Sr doping. An increase in Sr concentration acts to decrease the phase transition temperature (T*) from 426 K at x = 0 to 385 K at x = 0.6. Furthemore, the presence of a tunable electronic phase transition, above room temperature, points to the potential applicability of Ca 1-xSr xMn 7O 12 in sensors or oxide electronics, for example, via charge doping.« less
Pronounced pre-martensitic anomaly in the magnetization on Ni2MnGa thin films

NASA Astrophysics Data System (ADS)

Neckel, I. T.; Müller, C.; Nobrega, K. Z.; Dartora, C. A.; Schreiner, W. H.; Mosca, D. H.

2018-05-01

We have prepared [110]-textured Ni2MnGa thin films exhibiting an unusual pre-martensitic transition accompanied by an extremely large magnetization change. The thin films were grown by molecular beam epitaxy directly on epi-ready GaAs(111)B. Crystalline structure was investigated in situ by reflection high-energy electron diffraction (RHEED) and ex situ by x-ray diffraction (XRD) and transmission electron microscopy (TEM). The results show that the film exhibits cubic crystalline structure (L2 1) at room temperature with lattice parameter a = 5.88 Å which undergoes martensitic transition. Magnetic characterization shows ferromagnetic behavior at room temperature with Curie temperature higher than room temperature. Martensitic transformation occurs at TM ∼ 185 K. A phenomenological model based on Landau theory of phase transformation was developed to explain the anomalous pre-martensitic transition at ∼285 K.
Striking role of non-bridging oxygen on glass transition temperature of calcium aluminosilicate glass-formers

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

Bouhadja, M.; Jakse, N.; Pasturel, A.

2014-06-21

Molecular dynamics simulations are used to study the structural and dynamic properties of calcium aluminosilicate, (CaO-Al{sub 2}O{sub 3}){sub 1−x}(SiO{sub 2}){sub x}, glass formers along three joins, namely, R = 1, 1.57, and 3, in which the silica content x can vary from 0 to 1. For all compositions, we determined the glass-transition temperature, the abundances of the non-bridging oxygen, triclusters, and AlO{sub 5} structural units, as well as the fragility from the temperature evolution of the α-relaxation times. We clearly evidence the role played by the non-bridging oxygen linked either to Al atoms or Si atoms in the evolution ofmore » the glass-transition temperature as well as of the fragility as a function of silica content along the three joins.« less
Anomalous behaviour of thermodynamic properties at successive phase transitions in (NH4)3GeF7

NASA Astrophysics Data System (ADS)

Bogdanov, Evgeniy V.; Kartashev, Andrey V.; Pogoreltsev, Evgeniy I.; Gorev, Mikhail V.; Laptash, Natalia M.; Flerov, Igor N.

2017-12-01

Heat capacity, thermal dilatation, susceptibility to hydrostatic pressure and dielectric properties associated with succession of three phase transitions below room temperature in double fluoride salt (NH4)3GeF7 were studied. A possible transformation into the parent Pm-3m cubic phase was not observed up to the decomposition of compound. Nonferroelectric nature of structural distortions was confirmed. The DTA under pressure studies revealed a high temperature stability of two phases: P4/mbm and Pbam. The entropies of the phase transitions agree well with the model of structural distortions. Analysis of the thermal properties associated with the individual phase transitions in the framework of thermodynamic equations has shown a high reliability of the data obtained.
Polyimide Aerogels with Three-Dimensional Cross-Linked Structure

NASA Technical Reports Server (NTRS)

Panek, John

2010-01-01

Polyimide aerogels with three-dimensional cross-linked structure are made using linear oligomeric segments of polyimide, and linked with one of the following into a 3D structure: trifunctional aliphatic or aromatic amines, latent reactive end caps such as nadic anhydride or phenylethynylphenyl amine, and silica or silsesquioxane cage structures decorated with amine. Drying the gels supercritically maintains the solid structure of the gel, creating a polyimide aerogel with improved mechanical properties over linear polyimide aerogels. Lightweight, low-density structures are desired for acoustic and thermal insulation for aerospace structures, habitats, astronaut equipment, and aeronautic applications. Aerogels are a unique material for providing such properties because of their extremely low density and small pore sizes. However, plain silica aerogels are brittle. Reinforcing the aerogel structure with a polymer (X-Aerogel) provides vast improvements in strength while maintaining low density and pore structure. However, degradation of polymers used in cross-linking tends to limit use temperatures to below 150 C. Organic aerogels made from linear polyimide have been demonstrated, but gels shrink substantially during supercritical fluid extraction and may have lower use temperature due to lower glass transition temperatures. The purpose of this innovation is to raise the glass transition temperature of all organic polyimide aerogel by use of tri-, tetra-, or poly-functional units in the structure to create a 3D covalently bonded network. Such cross-linked polyimides typically have higher glass transition temperatures in excess of 300 400 C. In addition, the reinforcement provided by a 3D network should improve mechanical stability, and prevent shrinkage on supercritical fluid extraction. The use of tri-functional aromatic or aliphatic amine groups in the polyimide backbone will provide such a 3D structure.
Elasticity and Inverse Temperature Transition in Elastin

DOE PAGES

Perticaroli, Stefania; Ehlers, Georg; Jalarvo, Niina; ...

2015-09-22

Structurally, elastin is protein and biomaterial that provides elasticity and resilience to a range of tissues. This work provides insights into the elastic properties of elastin and its peculiar inverse temperature transition (ITT). These features are dependent on hydration of elastin and are driven by a similar mechanism of hydrophobic collapse to an entropically favorable state. Moreover, when using neutron scattering, we quantify the changes in the geometry of molecular motions above and below the transition temperature, showing a reduction in the displacement of water-induced motions upon hydrophobic collapse at the ITT. Finally, we measured the collective vibrations of elastinmore » gels as a function of elongation, revealing no changes in the spectral features associated with local rigidity and secondary structure, in agreement with the entropic origin of elasticity.« less
Substrate Temperature effect on the transition characteristics of Vanadium (IV) oxide

NASA Astrophysics Data System (ADS)

Yang, Tsung-Han; Wei, Wei; Jin, Chunming; Narayan, Jay

2008-10-01

One of the semiconductor to metal transition material (SMT) is Vanadium Oxide (VO2) which has a very sharp transition temperature close to 340 K as the crystal structure changes from monoclinic phase (semiconductor) into tetragonal phase (metal phase). We have grown high-quality epitaxial vanadium oxide (VO2) films on sapphire (0001) substrates by pulsed laser deposition for oxygen pressure 10-2torr and obtained interesting results without further annealing treatments. The epitaxial growth via domain matching epitaxy, where integral multiples of planes matched across the film-substrate interface. We were able to control the transition characteristics such as the sharpness (T), amplitude (A) of SMT transition and the width of thermal hysteresis (H) by altering the substrate temperature from 300 ^oC, 400 ^oC, 500 ^oC, and 600 ^oC. We use the XRD to identify the microstructure of film and measure the optical properties of film. Finally the transition characteristics is observed by the resistance with the increase of temperature by Van Der Pauw method from 25 to 100 ^oC to measure the electrical resistivity hystersis loop during the transition temperature.
Deformation mechanisms of NiAl cyclicly deformed near the brittle-to-ductile transition temperature

NASA Technical Reports Server (NTRS)

Cullers, Cheryl L.; Antolovich, Stephen D.

1993-01-01

The intermetallic compound NiAl is one of many advanced materials which is being scrutinized for possible use in high temperature, structural applications. Stoichiometric NiAl has a high melting temperature, excellent oxidation resistance, and good thermal conductivity. Past research has concentrated on improving monotonic properties. The encouraging results obtained on binary and micro-alloyed NiAl over the past ten years have led to the broadening of NiAl experimental programs. The purpose of this research project was to determine the low cycle fatigue properties and dislocation mechanisms of stoichiometric NiAl at temperatures near the monotonic brittle-to-ductile transition. The fatigue properties were found to change only slightly in the temperature range of 600 to 700 K; a temperature range over which monotonic ductility and fracture strength increase markedly. The shape of the cyclic hardening curves coincided with the changes observed in the dislocation structures. The evolution of dislocation structures did not appear to change with temperature.

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

DOE PAGES

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

2015-07-30

Here, we investigate the structural and magnetic phase transitions in EuTi 1-xNb xO 3 (0≤x≤0.3) with synchrotron powder x-ray diffraction, resonant ultrasound spectroscopy, and magnetization measurements. Upon Nb doping, the Pmmore » $$\\bar{3}$$m ↔ I4/mcm structural transition shifts to higher temperatures and the room temperature lattice parameter increases while the magnitude of the octahedral tilting decreases. In addition, Nb substitution for Ti destabilizes the antiferromagnetic ground state of the parent compound and long-range ferromagnetic order is observed in the samples with x≥0.1. Moreover, the structural transition in pure and doped compounds is marked by a dramatic step-like softening of the elastic moduli near T S, which resembles that of SrTiO 3 and can be adequately modeled using the Landau free energy model employing the same coupling between strain and octahedral tilting order parameter as previously used to model SrTiO 3.« less
Ultrafast X-Ray Diffraction Studies of the Phase Transitions and Equation of State of Scandium Shock Compressed to 82 GPa

DOE PAGES

Briggs, R.; Gorman, M. G.; Coleman, A. L.; ...

2017-01-09

Using x-ray diffraction at the Linac Coherent Light Source x-ray free-electron laser, we have determined simultaneously and self-consistently the phase transitions and equation of state (EOS) of the lightest transition metal, scandium, under shock compression. On compression scandium undergoes a structural phase transition between 32 and 35 GPa to the same bcc structure seen at high temperatures at ambient pressures, and then a further transition at 46 GPa to the incommensurate host-guest polymorph found above 21 GPa in static compression at room temperature. Furthermore, shock melting of the host-guest phase is observed between 53 and 72 GPa with the disappearancemore » of Bragg scattering and the growth of a broad asymmetric diffraction peak from the high-density liquid.« less
Cubic to tetragonal phase transition of Tm{sup 3+} doped nanocrystals in oxyfluoride glass ceramics

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

Li, Yiming; Fu, Yuting; Shi, Yahui

2016-02-15

Tm{sup 3+} ions doped β-PbF{sub 2} nanocrystals in oxyfluoride glass ceramics with different doping concentrations and thermal temperatures are prepared by a traditional melt-quenching and thermal treatment method to investigate the structure and the phase transition of Tm{sup 3+} doped nanocrystals. The structures are characterized by X-ray diffraction Rietveld analysis and confirmed with numerical simulation. The phase transitions are proved further by the emission spectra. Both of the doping concentration and thermal temperature can induce an O{sub h} to D{sub 4h} site symmetry distortion and a cubic to tetragonal phase transition. The luminescence of Tm{sup 3+} doped nanocrystals at 800more » nm was modulated by the phase transition of the surrounding crystal field.« less
Ultrafast X-Ray Diffraction Studies of the Phase Transitions and Equation of State of Scandium Shock Compressed to 82 GPa.

PubMed

Briggs, R; Gorman, M G; Coleman, A L; McWilliams, R S; McBride, E E; McGonegle, D; Wark, J S; Peacock, L; Rothman, S; Macleod, S G; Bolme, C A; Gleason, A E; Collins, G W; Eggert, J H; Fratanduono, D E; Smith, R F; Galtier, E; Granados, E; Lee, H J; Nagler, B; Nam, I; Xing, Z; McMahon, M I

2017-01-13

Using x-ray diffraction at the Linac Coherent Light Source x-ray free-electron laser, we have determined simultaneously and self-consistently the phase transitions and equation of state (EOS) of the lightest transition metal, scandium, under shock compression. On compression scandium undergoes a structural phase transition between 32 and 35 GPa to the same bcc structure seen at high temperatures at ambient pressures, and then a further transition at 46 GPa to the incommensurate host-guest polymorph found above 21 GPa in static compression at room temperature. Shock melting of the host-guest phase is observed between 53 and 72 GPa with the disappearance of Bragg scattering and the growth of a broad asymmetric diffraction peak from the high-density liquid.
Self-preservation and structural transition of gas hydrates during dissociation below the ice point: an in situ study using Raman spectroscopy

NASA Astrophysics Data System (ADS)

Zhong, Jin-Rong; Zeng, Xin-Yang; Zhou, Feng-He; Ran, Qi-Dong; Sun, Chang-Yu; Zhong, Rui-Qin; Yang, Lan-Ying; Chen, Guang-Jin; Koh, Carolyn A.

2016-12-01

The hydrate structure type and dissociation behavior for pure methane and methane-ethane hydrates at temperatures below the ice point and atmospheric pressure were investigated using in situ Raman spectroscopic analysis. The self-preservation effect of sI methane hydrate is significant at lower temperatures (268.15 to 270.15 K), as determined by the stable C-H region Raman peaks and AL/AS value (Ratio of total peak area corresponding to occupancies of guest molecules in large cavities to small cavities) being around 3.0. However, it was reduced at higher temperatures (271.15 K and 272.15 K), as shown from the dramatic change in Raman spectra and fluctuations in AL/AS values. The self-preservation effect for methane-ethane double hydrate is observed at temperatures lower than 271.15 K. The structure transition from sI to sII occurred during the methane-ethane hydrate decomposition process, which was clearly identified by the shift in peak positions and the change in relative peak intensities at temperatures from 269.15 K to 271.15 K. Further investigation shows that the selectivity for self-preservation of methane over ethane leads to the structure transition; this kind of selectivity increases with decreasing temperature. This work provides new insight into the kinetic behavior of hydrate dissociation below the ice point.
Nanotwinning and structural phase transition in CdS quantum dots

PubMed Central

2012-01-01

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

PubMed

Chen, Wei; Liu, Xiao-Yang; Yu, Han-Qing

2017-03-01

Temperature variation caused by climate change, seasonal variation and geographic locations affects the physicochemical compositions of chromophoric dissolved organic matter (CDOM), resulting in difference in the fates of CDOM-related environmental pollutants. Exploration into the thermal induced structural transition of CDOM can help to better understand their environmental impacts, but information on this aspect is still lacking. Through integrating fluorescence excitation-emission matrix coupled parallel factor analysis with synchronous fluorescence two-dimensional correlation spectroscopy, this study provides an in-depth insight into the temperature-dependent conformational transitions of CDOM and their impact on its hydrophobic interaction with persistent organic pollutants (with phenanthrene as an example) in water. The fluorescence components in CDOM change linearly to water temperature with different extents and different temperature regions. The thermal induced transition priority in CDOM is protein-like component → fulvic-like component → humic-like component. Furthermore, the impact of thermal-induced conformational transition of CDOM on its hydrophobic interaction with phenanthrene is observed and explored. The fluorescence-based analytic results reveal that the conjugation degree of the aromatic groups in the fulvic- and humic-like substances, and the unfolding of the secondary structure in the protein-like substances with aromatic structure, contribute to the conformation variation. This integrated approach jointly enhances the characterization of temperature-dependent conformational variation of CDOM, and provides a promising way to elucidate the environmental behaviours of CDOM. Copyright © 2017 Elsevier Ltd. All rights reserved.
Spin-glass polyamorphism induced by a magnetic field in LaMnO3 single crystal

NASA Astrophysics Data System (ADS)

Eremenko, V. V.; Sirenko, V. A.; Baran, A.; Čižmár, E.; Feher, A.

2018-05-01

We present experimental evidence of field-driven transition in spin-glass state, similar to pressure-induced transition between amorphous phases in structural and metallic glasses, attributed to the polyamorphism phenomena. Cusp in temperature dependences of ac magnetic susceptibility of weakly disordered LaMnO3 single crystal is registered below the temperature of magnetic ordering. Frequency dependence of the cusp temperature proves its spin-glass origin. The transition induced by a magnetic field in spin-glass state, is manifested by peculiarity in dependence of cusp temperature on applied magnetic field. Field dependent maximum of heat capacity is observed in the same magnetic field and temperature range.
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.
Structural phase transitions in the Ag{sub 2}Nb{sub 4}O{sub 11}-Na{sub 2}Nb{sub 4}O{sub 11} solid solution

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

Woodward, David I., E-mail: d.i.woodward@warwick.ac.uk; Lees, Martin R.; Thomas, Pam A.

2012-08-15

The phase transitions between various structural modifications of the natrotantite-structured system xAg{sub 2}Nb{sub 4}O{sub 11}-(1-x)Na{sub 2}Nb{sub 4}O{sub 11} have been investigated and a phase diagram constructed as a function of temperature and composition. This shows three separate phase transition types: (1) paraelectric-ferroelectric, (2) rhombohedral-monoclinic and (3) a phase transition within the ferroelectric rhombohedral zone between space groups R3c and R3. The parent structure for the entire series has space group R3{sup Macron }c. Compositions with x>0.75 are rhombohedral at all temperatures whereas compositions with x<0.75 are all monoclinic at room temperature and below. At x=0.75, rhombohedral and monoclinic phases coexistmore » with the phase boundary below room temperature being virtually temperature-independent. The ferroelectric phase boundary extends into the monoclinic phase field. No evidence was found for the R3-R3c phase boundary extending into the monoclinic phase field and it is concluded that a triple point is formed. - Graphical abstract: Phase diagram for xAg{sub 2}Nb{sub 4}O{sub 11}-(1-x)Na{sub 2}Nb{sub 4}O{sub 11} solid solution showing changes in crystal symmetry as a function of temperature and composition. The crystal structure is depicted. Highlights: Black-Right-Pointing-Triangle Ferroelectric, rhombohedral Ag{sub 2}Nb{sub 4}O{sub 11} in solid solution with monoclinic Na{sub 2}Nb{sub 4}O{sub 11}. Black-Right-Pointing-Triangle Three phase boundaries were studied as a function of composition and temperature. Black-Right-Pointing-Triangle Both rhombohedral and monoclinic variants exhibit ferroelectricity. The parent phase of the series has space group R3{sup Macron }c.« less
Modeling the thickness dependence of the magnetic phase transition temperature in thin FeRh films

NASA Astrophysics Data System (ADS)

Ostler, Thomas Andrew; Barton, Craig; Thomson, Thomas; Hrkac, Gino

2017-02-01

FeRh and its first-order phase transition can open new routes for magnetic hybrid materials and devices under the assumption that it can be exploited in ultra-thin-film structures. Motivated by experimental measurements showing an unexpected increase in the phase transition temperature with decreasing thickness of FeRh on top of MgO, we develop a computational model to investigate strain effects of FeRh in such magnetic structures. Our theoretical results show that the presence of the MgO interface results in a strain that changes the magnetic configuration which drives the anomalous behavior.
Voltage gating by molecular subunits of Na+ and K+ ion channels: higher-dimensional cubic kinetics, rate constants, and temperature.

PubMed

Fohlmeister, Jürgen F

2015-06-01

The structural similarity between the primary molecules of voltage-gated Na and K channels (alpha subunits) and activation gating in the Hodgkin-Huxley model is brought into full agreement by increasing the model's sodium kinetics to fourth order (m(3) → m(4)). Both structures then virtually imply activation gating by four independent subprocesses acting in parallel. The kinetics coalesce in four-dimensional (4D) cubic diagrams (16 states, 32 reversible transitions) that show the structure to be highly failure resistant against significant partial loss of gating function. Rate constants, as fitted in phase plot data of retinal ganglion cell excitation, reflect the molecular nature of the gating transitions. Additional dimensions (6D cubic diagrams) accommodate kinetically coupled sodium inactivation and gating processes associated with beta subunits. The gating transitions of coupled sodium inactivation appear to be thermodynamically irreversible; response to dielectric surface charges (capacitive displacement) provides a potential energy source for those transitions and yields highly energy-efficient excitation. A comparison of temperature responses of the squid giant axon (apparently Arrhenius) and mammalian channel gating yields kinetic Q10 = 2.2 for alpha unit gating, whose transitions are rate-limiting at mammalian temperatures; beta unit kinetic Q10 = 14 reproduces the observed non-Arrhenius deviation of mammalian gating at low temperatures; the Q10 of sodium inactivation gating matches the rate-limiting component of activation gating at all temperatures. The model kinetics reproduce the physiologically large frequency range for repetitive firing in ganglion cells and the physiologically observed strong temperature dependence of recovery from inactivation. Copyright © 2015 the American Physiological Society.
Disordered Phase of the 3x3 Pb/Ge(111) structure at low temperature

NASA Astrophysics Data System (ADS)

Guo, Jiandong; Bolorizadeh, Mehdi; Plummer, E. W.

2003-03-01

* Dept. of Phys., Univ. of Tenn., Knoxville, TN 37996. ** Condensed Matter Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831. At a metal surface or a thin metallic film on a semiconductor there is a competition between the long-range adatom-adatom interactions and the local stress fields imposed by the substrate bulk structure. In interesting cases this leads to a structural phase transition. In this talk we present a STM investigation of the two-dimensional structure at different temperatures for the 1/3 monolayer of Pb on Ge(111) system. When the temperature is lowered the interface undergoes a (3x3)R30^o to (3x3) phase transition at roughly 110 K. Substitutional Ge defects play a crucial role in the phase transition as has been reported for the isoelectronic Sn/Ge system. However, unlike Sn/Ge, as the temperature is lowed below 80 K the (3x3) structure in Pb/Ge is broken and a disordered glassy-like structure is observed. This is very similar to the glassy phase predicted by Shi et al. in a model calculation for the Sn/Ge system. The question we address is, is this disordered low temperature phase inherent to the ideal Pb/Ge system or a consequence of the Ge substitutional defects? This work was funded by NSF DMR-0105232 and Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U.S. Dept. of Energy under contract DE-AC05-00OR22725.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Bugaris, Daniel E.; Malliakas, Christos D.; Han, Fei

A new polymorph of the RE 2Ru 3Ge 5 (RE = Pr, Sm, Dy) compounds has been grown as single crystals via an indium flux. These compounds crystallize in tetragonal space group P4/mnc with the Sc 2Fe 3Si 5-type structure, having lattice parameters a = 11.020(2) Å and c = 5.853(1) Å for RE = Pr, a = 10.982(2) Å and c = 5.777(1) Å for RE = Sm, and a = 10.927(2) Å and c = 5.697(1) Å for RE = Dy. These materials exhibit a structural transition at low temperature, which is attributed to an apparent charge densitymore » wave (CDW). Both the high-temperature average crystal structure and the low-temperature incommensurately modulated crystal structure (for Sm 2Ru 3Ge 5 as a representative) have been solved. The charge density wave order is manifested by periodic distortions of the onedimensional zigzag Ge chains. From X-ray diffraction, charge transport (electrical resistivity, Hall effect, magnetoresistance), magnetic measurements, and heat capacity, the ordering temperatures (T CDW) observed in the Pr and Sm analogues are ~200 and ~175 K, respectively. The charge transport measurement results indicate an electronic state transition happening simultaneously with the CDW transition. X-ray absorption near-edge spectroscopy (XANES) and electronic band structure results are also reported.« less
Boundaries for martensitic transition of 7Li under pressure

DOE PAGES

Schaeffer, Anne Marie; Cai, Weizhao; Olejnik, Ella; ...

2015-08-14

We report that physical properties of lithium under extreme pressures continuously reveal unexpected features. These include a sequence of structural transitions to lower symmetry phases, metal-insulator-metal transition, superconductivity with one of the highest elemental transition temperatures, and a maximum followed by a minimum in its melting line. The instability of the bcc structure of lithium is well established by the presence of a temperature-driven martensitic phase transition. The boundaries of this phase, however, have not been previously explored above 3 GPa. All higher pressure phase boundaries are either extrapolations or inferred based on indirect evidence. Here we explore the pressuremore » dependence of the martensitic transition of lithium up to 7 GPa using a combination of neutron and X-ray scattering. We find a rather unexpected deviation from the extrapolated boundaries of the hR3 phase of lithium. Furthermore, there is evidence that, above ~3 GPa, once in fcc phase, lithium does not undergo a martensitic transition.« less
Crystal structure, phase transition and structural deformations in iron borate (Y0.95Bi0.05)Fe3(BO3)4 in the temperature range 90-500 K.

PubMed

Smirnova, Ekaterina S; Alekseeva, Olga A; Dudka, Alexander P; Artemov, Vladimir V; Zubavichus, Yan V; Gudim, Irina A; Bezmaterhykh, Leonard N; Frolov, Kirill V; Lyubutin, Igor S

2018-04-01

An accurate X-ray diffraction study of (Y 0.95 Bi 0.05 )Fe 3 (BO 3 ) 4 single crystals in the temperature range 90-500 K was performed on a laboratory diffractometer and used synchrotron radiation. It was established that the crystal undergoes a diffuse structural phase transition in the temperature range 350-380 K. The complexity of localization of such a transition over temperature was overcome by means of special analysis of systematic extinction reflections by symmetry. The transition temperature can be considered to be T str ≃ 370 K. The crystal has a trigonal structure in the space group P3 1 21 at temperatures of 90-370 K, and it has a trigonal structure in the space group R32 at 375-500 K. There is one type of chain formed by the FeO 6 octahedra along the c axis in the R32 phase. When going into the P3 1 21 phase, two types of nonequivalent chains arise, in which Fe atoms are separated from the Y atoms by a different distance. Upon lowering the temperature from 500 to 90 K, a distortion of the Y(Bi)O 6 , FeO 6 , B(2,3)O 3 coordination polyhedra is observed. The distances between atoms in helical Fe chains and Fe-O-Fe angles change non-uniformly. A sharp jump in the equivalent isotropic displacement parameters of O1 and O2 atoms within the Fe-Fe chains and fluctuations of the equivalent isotropic displacement parameters of B2 and B3 atoms were observed in the region of structural transition as well as noticeable elongation of O1, O2, B2, B3, Fe1, Fe2 atomic displacement ellipsoids. It was established that the helices of electron density formed by Fe, O1 and O2 atoms may be structural elements determining chirality, optical activity and multiferroicity of rare-earth iron borates. Compression and stretching of these helices account for the symmetry change and for the manifestation of a number of properties, whose geometry is controlled by an indirect exchange interaction between iron cations that compete with the thermal motion of atoms in the structure. Structural analysis detected these changes as variations of a number of structural characteristics in the c unit-cell direction, that is, the direction of the helices. Structural results for the local surrounding of the atoms in (Y 0.95 Bi 0.05 )Fe 3 (BO 3 ) 4 were confirmed by EXAFS and Mössbauer spectroscopies.
ATR-IR study of skin components: Lipids, proteins and water. Part I: Temperature effect

NASA Astrophysics Data System (ADS)

Olsztyńska-Janus, S.; Pietruszka, A.; Kiełbowicz, Z.; Czarnecki, M. A.

2018-01-01

In this work we report the studies of the effect of temperature on skin components, such as lipids, proteins and water. Modifications of lipids structure induced by increasing temperature (from 20 to 90 °C) have been studied using ATR-IR (Attenuated Total Reflectance Infrared) spectroscopy, which is a powerful tool for characterization of the molecular structure and properties of tissues, such as skin. Due to the small depth of penetration (0.6-5.6 μm), ATR-IR spectroscopy probes only the outermost layer of the skin, i.e. the stratum corneum (SC). The assignment of main spectral features of skin components allows for the determination of phase transitions from the temperature dependencies of band intensities [e.g. νas(CH2) and νs(CH2)]. The phase transitions were determined by using two methods: the first one was based on the first derivative of the Boltzmann function and the second one employed tangent lines of sigmoidal, aforementioned dependencies. The phase transitions in lipids were correlated with modifications of the structure of water and proteins.
Role of nanocrystallinity on the chemical ordering of Co xPt 100-x nanocrystals synthesized by wet chemistry

DOE PAGES

Cordeiro, Marco; Kameche, Farid; Ngo, Anh -Tu; ...

2015-03-17

Co xPt 100–x nanoalloys have been synthesized by two different chemical processes either at high or at low temperature. Their physical properties and the order/disorder phase transition induced by annealing have been investigated depending on the route of synthesis. It is demonstrated that the chemical synthesis at high temperature allows stabilization of the fcc structure of the native nanoalloys while the soft chemical approach yields mainly poly or non crystalline structure. As a result the approach of the order/disorder phase transition is strongly modified as observed by high-resolution transmission electron microscopy (HR-TEM) studies performed during in situ annealing of themore » different nanoalloys. The control of the nanocrystallinity leads to significant decrease in the chemical ordering temperature as the ordered structure is observed at temperatures as low as 420 °C. Furthermore, this in turn preserves the individual nanocrystals and prevents their coalescence usually observed during the annealing necessary for the transition to an ordered phase.« less
Microwave absorption through the martensitic and Curie transitions in Ni45Cr5Mn37In13

NASA Astrophysics Data System (ADS)

Pandey, Sudip; Vyzulin, Sergey; Quetz, Abdiel; Aryal, Anil; Dubenko, Igor; Granovsky, Alexander; Stadler, Shane; Ali, Naushad

2018-05-01

We have investigated the electron spin resonance (ESR) of the Ni45Cr5Mn37In13 Heusler alloy near the structural and magnetic phase transition temperatures. Ni45Cr5Mn37In13 is characterized by a first order magnetostructural (martensitic) transition (MST) with magneto-responsive properties such as magnetoresistance, Hall and magnetocaloric effects, etc., in the vicinity of the MST. Since the details and origins of these behaviors are not well understood, we used a technique beyond magnetometry, i.e., "microwave absorption", to reveal new information. ESR studies of Ni45Cr5Mn37In13 shows that this compound is characterized by wide absorption spectra at temperatures greater than 250 K that depend on the angle of the magnetic field relative to the normal to the sample plate (α) and temperature (T). Two local maxima at about 5 and 6 kOe were detected for α close to zero degrees near the martensitic transition and Curie temperatures. The absorption spectra are discussed along with the results of the structural and magnetic studies.
Unusual Crystallization Behavior Close to the Glass Transition

NASA Astrophysics Data System (ADS)

Desgranges, Caroline; Delhommelle, Jerome

2018-03-01

Using molecular simulations, we shed light on the mechanism underlying crystal nucleation in metal alloys and unravel the interplay between crystal nucleation and glass transition, as the conditions of crystallization lie close to this transition. While decreasing the temperature of crystallization usually results in a lower free energy barrier, we find an unexpected reversal of behavior for glass-forming alloys as the temperature of crystallization approaches the glass transition. For this purpose, we simulate the crystallization process in two glass-forming Copper alloys, Ag6 Cu4 , which has a positive heat of mixing, and CuZr, characterized by a large negative heat of mixing. Our results allow us to identify this unusual behavior as directly correlated with a nonmonotonic temperature dependence for the formation energy of connected icosahedral structures, which are incompatible with crystalline order and impede the development of the crystal nucleus, leading to an unexpectedly larger free energy barrier at low temperature. This, in turn, promotes the formation of a predominantly closed-packed critical nucleus, with fewer defects, thereby suggesting a new way to control the structure of the crystal nucleus, which is of key importance in catalysis.

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

DOE PAGES

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

2015-05-04

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

NASA Astrophysics Data System (ADS)

Adams, Donat J.; Passerone, Daniele

2016-08-01

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

PubMed

Adams, Donat J; Passerone, Daniele

2016-08-03

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

NASA Astrophysics Data System (ADS)

Kadykov, A. M.; Krishtopenko, S. S.; Jouault, B.; Desrat, W.; Knap, W.; Ruffenach, S.; Consejo, C.; Torres, J.; Morozov, S. V.; Mikhailov, N. N.; Dvoretskii, S. A.; Teppe, F.

2018-02-01

We report a direct observation of temperature-induced topological phase transition between the trivial and topological insulator states in an HgTe quantum well. By using a gated Hall bar device, we measure and represent Landau levels in fan charts at different temperatures, and we follow the temperature evolution of a peculiar pair of "zero-mode" Landau levels, which split from the edge of electronlike and holelike subbands. Their crossing at a critical magnetic field Bc is a characteristic of inverted band structure in the quantum well. By measuring the temperature dependence of Bc, we directly extract the critical temperature Tc at which the bulk band gap vanishes and the topological phase transition occurs. Above this critical temperature, the opening of a trivial gap is clearly observed.
Local structural aspects of metal-metal transition in IrTe2 from x-ray PDF

NASA Astrophysics Data System (ADS)

Yu, Runze; Abeykoon, Milinda; Zhou, Haidong; Yin, Weiguo; Bozin, Emil S.

Evolution of local atomic structure across the metal-metal transition in IrTe2 is explored by pair distribution function (PDF) analysis of x-ray total scattering data over 80 K
Cubic-to-tetragonal structural phase transition in Rb{sub 1{minus}x}Cs{sub x}CaF{sub 3} solid solutions: Thermal expansion and EPR studies

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

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

1997-04-01

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

Zhang, Fei; Wu, Yuan; Lou, Hongbo

Polymorphism, which describes the occurrence of different lattice structures in a crystalline material, is a critical phenomenon in materials science and condensed matter physics. Recently, configuration disorder was compositionally engineered into single lattices, leading to the discovery of high-entropy alloys and high-entropy oxides. For these novel entropy-stabilized forms of crystalline matter with extremely high structural stability, is polymorphism still possible? Here by employing in situ high-pressure synchrotron radiation X-ray diffraction, we reveal a polymorphic transition from face-centred-cubic (fcc) structure to hexagonal-close-packing (hcp) structure in the prototype CoCrFeMnNi high-entropy alloy. The transition is irreversible, and our in situ high-temperature synchrotron radiationmore » X-ray diffraction experiments at different pressures of the retained hcp high-entropy alloy reveal that the fcc phase is a stable polymorph at high temperatures, while the hcp structure is more thermodynamically favourable at lower temperatures. Lastly, as pressure is increased, the critical temperature for the hcp-to-fcc transformation also rises.« less
Polymorphism in a high-entropy alloy

DOE PAGES

Zhang, Fei; Wu, Yuan; Lou, Hongbo; ...

2017-06-01

Polymorphism, which describes the occurrence of different lattice structures in a crystalline material, is a critical phenomenon in materials science and condensed matter physics. Recently, configuration disorder was compositionally engineered into single lattices, leading to the discovery of high-entropy alloys and high-entropy oxides. For these novel entropy-stabilized forms of crystalline matter with extremely high structural stability, is polymorphism still possible? Here by employing in situ high-pressure synchrotron radiation X-ray diffraction, we reveal a polymorphic transition from face-centred-cubic (fcc) structure to hexagonal-close-packing (hcp) structure in the prototype CoCrFeMnNi high-entropy alloy. The transition is irreversible, and our in situ high-temperature synchrotron radiationmore » X-ray diffraction experiments at different pressures of the retained hcp high-entropy alloy reveal that the fcc phase is a stable polymorph at high temperatures, while the hcp structure is more thermodynamically favourable at lower temperatures. Lastly, as pressure is increased, the critical temperature for the hcp-to-fcc transformation also rises.« less
Defect-induced local variation of crystal phase transition temperature in metal-halide perovskites.

PubMed

Dobrovolsky, Alexander; Merdasa, Aboma; Unger, Eva L; Yartsev, Arkady; Scheblykin, Ivan G

2017-06-26

Solution-processed organometal halide perovskites are hybrid crystalline semiconductors highly interesting for low-cost and efficient optoelectronics. Their properties are dependent on the crystal structure. Literature shows a variety of crystal phase transition temperatures and often a spread of the transition over tens of degrees Kelvin. We explain this inconsistency by demonstrating that the temperature of the tetragonal-to-orthorhombic phase transition in methylammonium lead triiodide depends on the concentration and nature of local defects. Phase transition in individual nanowires was studied by photoluminescence microspectroscopy and super-resolution imaging. We propose that upon cooling from 160 to 140 K, domains of the crystal containing fewer defects stay in the tetragonal phase longer than highly defected domains that readily transform to the high bandgap orthorhombic phase at higher temperatures. The existence of relatively pure tetragonal domains during the phase transition leads to drastic photoluminescence enhancement, which is inhomogeneously distributed across perovskite microcrystals.Understanding crystal phase transition in materials is of fundamental importance. Using luminescence spectroscopy and super-resolution imaging, Dobrovolsky et al. study the transition from the tetragonal to orthorhombic crystal phase in methylammonium lead triiodide nanowires at low temperature.
Glass Transition Temperature of Saccharide Aqueous Solutions Estimated with the Free Volume/Percolation Model.

PubMed

Constantin, Julian Gelman; Schneider, Matthias; Corti, Horacio R

2016-06-09

The glass transition temperature of trehalose, sucrose, glucose, and fructose aqueous solutions has been predicted as a function of the water content by using the free volume/percolation model (FVPM). This model only requires the molar volume of water in the liquid and supercooled regimes, the molar volumes of the hypothetical pure liquid sugars at temperatures below their pure glass transition temperatures, and the molar volumes of the mixtures at the glass transition temperature. The model is simplified by assuming that the excess thermal expansion coefficient is negligible for saccharide-water mixtures, and this ideal FVPM becomes identical to the Gordon-Taylor model. It was found that the behavior of the water molar volume in trehalose-water mixtures at low temperatures can be obtained by assuming that the FVPM holds for this mixture. The temperature dependence of the water molar volume in the supercooled region of interest seems to be compatible with the recent hypothesis on the existence of two structure of liquid water, being the high density liquid water the state of water in the sugar solutions. The idealized FVPM describes the measured glass transition temperature of sucrose, glucose, and fructose aqueous solutions, with much better accuracy than both the Gordon-Taylor model based on an empirical kGT constant dependent on the saccharide glass transition temperature and the Couchman-Karasz model using experimental heat capacity changes of the components at the glass transition temperature. Thus, FVPM seems to be an excellent tool to predict the glass transition temperature of other aqueous saccharides and polyols solutions by resorting to volumetric information easily available.
Structural phase transition in deuterated benzil C14D10O2 : Neutron inelastic scattering

NASA Astrophysics Data System (ADS)

Goossens, D. J.; Welberry, T. R.; Hagen, M. E.; Fernandez-Baca, J. A.

2006-04-01

Neutron inelastic scattering has been used to examine the structural phase transition in deuterated benzil C14D10O2 . The transition in benzil, in which the unit cell goes from a trigonal P3121 unit cell above TC to a cell doubled P21 unit cell below TC , leads to the emergence of a Bragg peak at the M -point of the high temperature Brillouin zone. It has previously been suggested that the softening of a transverse optic phonon at the Γ -point leads to the triggering of an instability at the M -point causing the transition to occur. This suggestion has been investigated by measuring the phonon spectrum at the M -point for a range of temperatures above TC and the phonon dispersion relation along the Γ-M direction just above TC . It is found that the transverse acoustic phonon at the M -point is of lower energy than the Γ -point optic mode and has a softening with temperature as T approaches TC from above that is much faster than that of the Γ -point optic mode. This behavior is inconsistent with the view that the Γ -point mode is responsible for triggering the phase transition. Rather the structural phase transition in benzil appears to be driven by a conventional soft TA mode at the M -point.
On the molecular origin of the cooperative coil-to-globule transition of poly(N-isopropylacrylamide) in water.

PubMed

Tavagnacco, L; Zaccarelli, E; Chiessi, E

2018-04-18

By means of atomistic molecular dynamics simulations we investigate the behaviour of poly(N-isopropylacrylamide), PNIPAM, in water at temperatures below and above the lower critical solution temperature (LCST), including the undercooled regime. The transition between water soluble and insoluble states at the LCST is described as a cooperative process involving an intramolecular coil-to-globule transition preceding the aggregation of chains and the polymer precipitation. In this work we investigate the molecular origin of such cooperativity and the evolution of the hydration pattern in the undercooled polymer solution. The solution behaviour of an atactic 30-mer at high dilution is studied in the temperature interval from 243 to 323 K with a favourable comparison to available experimental data. In the water soluble states of PNIPAM we detect a correlation between polymer segmental dynamics and diffusion motion of bound water, occurring with the same activation energy. Simulation results show that below the coil-to-globule transition temperature PNIPAM is surrounded by a network of hydrogen bonded water molecules and that the cooperativity arises from the structuring of water clusters in proximity to hydrophobic groups. Differently, the perturbation of the hydrogen bond pattern involving water and amide groups occurs above the transition temperature. Altogether these findings reveal that even above the LCST PNIPAM remains largely hydrated and that the coil-to-globule transition is related with a significant rearrangement of the solvent in the proximity of the surface of the polymer. The comparison between the hydrogen bonding of water in the surrounding of PNIPAM isopropyl groups and in the bulk displays a decreased structuring of solvent at the hydrophobic polymer-water interface across the transition temperature, as expected because of the topological extension along the chain of such interface. No evidence of an upper critical solution temperature behaviour, postulated in theoretical and thermodynamics studies of PNIPAM aqueous solution, is observed in the low temperature domain.
Magnetic characteristics of polymorphic single crystal compounds DyIr2Si2

NASA Astrophysics Data System (ADS)

Uchima, Kiyoharu; Shigeoka, Toru; Uwatoko, Yoshiya

2018-05-01

We have confirmed that the tetragonal ternary compound DyIr2Si2 shows polymorphism; the ThCr2Si2-type structure as a low temperature phase (I-phase) and the CaBe2Ge2-type one as a high temperature phase (P-phase) exist. A comparative study on magnetic characteristics of the morphs was performed on the I- and P-phase single crystals in order to elucidate how magnetic properties are influenced by crystallographic symmetry. The magnetic behavior changes drastically depending on the structure. The DyIr2Si2(I) shows an antiferromagnetic ordering below TN = 30 K, additional magnetic transitions of T1 = 17 K and T2 = 10 K, and a strong uniaxial magnetic anisotropy with the easy [001] direction. The [001] magnetization shows four metamagnetic transitions at low temperatures. On the other hand, the DyIr2Si2(P) has comparatively low ordering temperature of TN1 = 9.4 K and an additional transition temperature of TN2 = 3.0 K, and exhibits an easy-plane magnetic anisotropy with the easy [110] direction. Two metamagnetic transitions appear in the basal plane magnetization processes. In both the morphs, the χ-T behavior suggests the existence of component-separated magnetic transitions. The ab-component of magnetic moments orders at the higher transition temperature TN1 for the P-phase compound, which is contrast to the I-phase behavior; the c-component orders firstly at TN. The crystalline electric field (CEF) analysis was made, and the difference in magnetic behaviors between both the morphs is explained by the CEF effects.
Castable and High Modulus Acoustic Dampening Material

DTIC Science & Technology

2007-02-22

high impact strength and high dampening laminate structures (e.g., fiberglass parts, etc.). It appears that a carboxy-terminated butadiene nitrile ( CTBN ...Sanjana reference also states that the preferred glass transition temperature for the CTBNs is "<-200". The greater the difference from room...temperature (or the temperature of interest) that the glass transition of the CTBN is, the less acoustic or vibrational energy will be absorbed/dampened
Temperature dependent photoreflectance and photoluminescence characterization of GaInNAs /GaAs single quantum well structures

NASA Astrophysics Data System (ADS)

Chen, T. H.; Huang, Y. S.; Lin, D. Y.; Tiong, K. K.

2004-12-01

Ga0.69In0.31NxAs1-x/GaAs single quantum well (SQW) structures with three different nitrogen compositions ( x =0%, 0.6%, and 0.9%) have been characterized, as functions of temperature in the range 10-300K, by the techniques of photoreflectance (PR) and photoluminescence (PL). In PR spectra, clear Franz-Keldysh oscillations (FKOs) above the GaAs band edge and the various excitonic transitions originating from the QW region have been observed. The built-in electric field in the SQW has been determined from FKOs and found to increase with N concentration. The PR signal has been found to decrease for nitrogen incorporated samples when the temperature was lowered due to a weakening of the modulation efficiency induced by carrier localization. A careful analysis of PR and PL spectra has led to the identification of various excitonic transitions, mnH(L), between the mth conduction band state and the nth heavy (light)-hole band state. The anomalous temperature dependent 11H transition energy and linewidth observed in the PL spectra have been explained as originating from the localized states as a result of nitrogen incorporation. The temperature dependence analysis yields information on the parameters that describe the temperature variations of the interband transitions.
Micro-Raman scattering and dielectric investigations of phase transitions behavior in the PbHf0.7Sn0.3O3 single crystal

NASA Astrophysics Data System (ADS)

Jankowska-Sumara, Irena; Ko, Jae-Hyeon; Podgórna, Maria; Oh, Soo Han; Majchrowski, Andrzej

2017-09-01

Raman light scattering was used to detect the sequence of transitions in a PbHf1-xSnxO3 (PHS) single crystal with x = 0.30 in a temperature range of 77-873 K. Changes of Raman spectra were observed in the vicinity of structural phase transitions: between the antiferroelectric (AFE1)-antiferroelectric (AFE2)—intermediate—paraelectric phases. Light scattering and dielectric investigations were used to find out the nature and sequence of the phase transition, as well as the large dielectric permittivity values measured at the phase transition, by searching for the soft-phonon-mode behavior. The experimentally recorded spectra were analyzed in terms of the damped-harmonic oscillator model for the phonon bands. It is demonstrated that the structural phase transformations in PHS can be considered as the result of softening of many modes, not only the ferroelectric one. It was also proved that locally broken symmetry effects are present at temperatures far above the Curie temperature and are connected with the softening of two optic modes of different nature.
Effect of silver on the phase transition and wettability of titanium oxide films

PubMed Central

Mosquera, Adolfo A.; Albella, Jose M.; Navarro, Violeta; Bhattacharyya, Debabrata; Endrino, Jose L.

2016-01-01

The effect of silver on the phase transition and microstructure of titanium oxide films grown by pulsed cathodic arc had been investigated by XRD, SEM and Raman spectroscopy. Following successive thermal annealing up to 1000 °C, microstructural analysis of annealed Ag-TiO2 films reveals that the incorporation of Ag nanoparticles strongly affects the transition temperature from the initial metastable amorphous phase to anatase and stable rutile phase. An increase of silver content into TiO2 matrix inhibits the amorphous to anatase phase transition, raising its temperature boundary and, simultaneously reduces the transition temperature to promote rutile structure at lower value of 600 °C. The results are interpreted in terms of the steric effects produced by agglomeration of Ag atoms into larger clusters following annealing which hinders diffusion of Ti and O ions for anatase formation and constrains the volume available for the anatase lattice, thus disrupting its structure to form rutile phase. The effect of silver on the optical and wetting properties of TiO2 was evaluated to demonstrate its improved photocatalytic performance. PMID:27571937
Simultaneous electrical transport and Raman spectroscopic measurements on individual nanowires of WxV1 - xO2

NASA Astrophysics Data System (ADS)

Wu, Tai-Lung; Whittaker, Luisa; Patridge, C. J.; Banerjee, S.; Sambandamurthy, G.

2011-03-01

Vanadium oxide is a well-know material to study the metal-insulator transition (MIT) in correlated electron systems. Upon heating to about 340 K, VO2 undergoes orders of magnitude drop in resistance from an insulating phase (I) to a metallic phase (M) and accompanies a lattice structural phase transition from a low-temperature monoclinical phase (M1) to a high-temperature tetragonal phase (R). We present results from combined electrical transport and Raman spectroscopic measurements to discern the effects of doping in controllably tuning the MIT in individual nanowires of single crystal WxV1 - xO2 . The MIT temperature (Tc) in our WxV1 - xO2 nanowires can be tuned through a wide range from 280 to 330 K by controlling the dopant concentration. The M-I transition can also driven electrically in these nanowires. Our simultaneous measurement of electrical transport and Raman spectroscopic measurement help us understand the role of structural transition in affecting the macroscopic electrical transition in individual wires.
Coherent generation of symmetry-forbidden phonons by light-induced electron-phonon interactions in magnetite

NASA Astrophysics Data System (ADS)

Borroni, S.; Baldini, E.; Katukuri, V. M.; Mann, A.; Parlinski, K.; Legut, D.; Arrell, C.; van Mourik, F.; Teyssier, J.; Kozlowski, A.; Piekarz, P.; Yazyev, O. V.; Oleś, A. M.; Lorenzana, J.; Carbone, F.

2017-09-01

Symmetry breaking across phase transitions often causes changes in selection rules and emergence of optical modes which can be detected via spectroscopic techniques or generated coherently in pump-probe experiments. In second-order or weakly first-order transitions, fluctuations of the ordering field are present above the ordering temperature, giving rise to intriguing precursor phenomena, such as critical opalescence. Here, we demonstrate that in magnetite (Fe3O4 ) light excitation couples to the critical fluctuations of the charge order and coherently generates structural modes of the ordered phase above the critical temperature of the Verwey transition. Our findings are obtained by detecting coherent oscillations of the optical constants through ultrafast broadband spectroscopy and analyzing their dependence on temperature. To unveil the coupling between the structural modes and the electronic excitations, at the origin of the Verwey transition, we combine our results from pump-probe experiments with spontaneous Raman scattering data and theoretical calculations of both the phonon dispersion curves and the optical constants. Our methodology represents an effective tool to study the real-time dynamics of critical fluctuations across phase transitions.
Spin reorientation and magnetoelastic coupling in Tb 6Fe 1-xCo xBi 2 (x = 0, 0.125, 0.25, 0.375) alloy system

DOE PAGES

Koehler, Michael R.; Garlea, Vasile O.; McGuire, Michael A.; ...

2014-07-05

Tb 6FeBi 2 adopts a noncentrosymmetric crystal structure and orders ferromagnetically at T C1 = 250 K with an additional magnetic transition at T C2 = 60 K. The low temperature magnetoelastic response in this material is strong, and is enhanced by cobalt substitution. In this paper, the temperature dependence of the atomic and magnetic structure of Tb 6Fe 1-xCo xBi 2 (x = 0, 0.125, 0.25, and 0.375) is reported from powder X-ray diffraction (XRD) and powder neutron diffraction (PND) measurements. Below the Néel temperature a ferrimagnetic ordering between the terbium and iron moments exists in all compounds studied.more » Related to the enhanced magnetostructural response, the Co-doped compounds undergo a crystallographic phase transition below about 60 K. This transition also involves a canting of the magnetic moments away from the c-axis. The structural transition is sluggish and not fully completed in the parent Tb 6FeBi 2 compound, where a mixture of monoclinic and hexagonal phases is identified below 60 K. Lastly, the spin reorientation transition is discussed in terms of competing exchange interactions and magnetocrystalline anisotropies of the two Tb sites and Fe/Co sublattices.« less

Evidence for a second-order phase transition around 350 K in Ce3Rh4Sn13

NASA Astrophysics Data System (ADS)

Kuo, C. N.; Chen, W. T.; Tseng, C. W.; Hsu, C. J.; Huang, R. Y.; Chou, F. C.; Kuo, Y. K.; Lue, C. S.

2018-03-01

We report an observation of a phase transition in Ce3Rh4Sn13 with the transition temperature T*≃350 K by means of synchrotron x-ray powder diffraction, specific heat, electrical resistivity, Seebeck coefficient, thermal conductivity, as well as 119Sn nuclear magnetic resonance (NMR) measurements. The phase transition has been characterized by marked features near T* in all measured physical quantities. The lack of thermal hysteresis in the specific heat indicates a second-order phase transition in nature. From the NMR analysis, the change in the transferred hyperfine coupling constant for two tin sites has been resolved. The obtained result has been associated with the reduction in the averaged interatomic distance between Ce and Sn atoms, particularly for the Sn2 atoms. It indicates that the movement of the Sn2 atoms, which deforms the high-temperature structure, shortens the Ce-Sn2 bond length at low temperatures. We therefore provide a concise picture that the observed second-order phase transition at T* of Ce3Rh4Sn13 should be characterized by a structural modulation essentially due to lattice distortions arising from phonon instability.
Pressure Induced Liquid-to-Liquid Transition in Zr-based Supercooled Melts and Pressure Quenched Glasses.

PubMed

Dmowski, W; Gierlotka, S; Wang, Z; Yokoyama, Y; Palosz, B; Egami, T

2017-07-26

Through high-energy x-ray diffraction and atomic pair density function analysis we find that Zr-based metallic alloy, heated to the supercooled liquid state under hydrostatic pressure and then quenched to room temperature, exhibits a distinct glassy structure. The PDF indicates that the Zr-Zr distances in this glass are significantly reduced compared to those quenched without pressure. Annealing at the glass transition temperature at ambient pressure reverses structural changes and the initial glassy state is recovered. This result suggests that pressure causes a liquid-to-liquid phase transition in this metallic alloy supercooled melt. Such a pressure induced transition is known for covalent liquids, but has not been observed for metallic liquids. The High Pressure Quenched glasses are stable in ambient conditions after decompression.
Temperature Dependence of the Structural Parameters in the Transformation of Aragonite to Calcite, as Determined from In Situ Synchrotron Powder X-ray-Diffratction Data

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

Antao, Sytle M.; Hassan, Ishmael; West Indies)

The temperature dependency of the crystal structure and the polymorphic transition of CaCO{sub 3} from aragonite to calcite were studied using Rietveld structure refinement and high-temperature in situ synchrotron powder X-ray-diffraction data at ambient pressure, P. The orthorhombic metastable aragonite at room P, space group Pmcn, transforms to trigonal calcite, space group R{bar 3}c, at about T{sub c} = 468 C. This transformation occurs rapidly; it starts at about 420 C and is completed by 500 C, an 80 C interval that took about 10 minutes using a heating rate of 8 C/min. Structurally, from aragonite to calcite, the distributionmore » of the Ca atom changes from approximately hexagonal to cubic close-packing. A 5.76% discontinuous increase in volume accompanies the reconstructive first-order transition. Besides the change in coordination of the Ca atom from nine to six from aragonite to calcite, the CO{sub 3} groups change by a 30{sup o} rotation across the transition.« less
Effect of heat treatment procedure on magnetic and magnetocaloric properties of Ni43Mn46In11 melt spun ribbons

NASA Astrophysics Data System (ADS)

Kaya, M.; Elerman, Y.; Dincer, I.

2018-07-01

The effect of heat treatment on the structural, magnetic and magnetocaloric properties of Ni43Mn46In11 melt-spun ribbons was systematically investigated using X-ray powder diffraction (XRD), scanning electron microscope (SEM), atomic force microscope (AFM), magnetic force microscope (MFM) and magnetic measurements. From the XRD studies, tetragonal and cubic phases were detected at room temperature for as-spun, quenched and slow-cooled ribbons. Furthermore, it was observed, upon annealing martensite transition temperatures increased when compared to the as-spun ribbon. To avoid magnetic hysteresis losses in the vicinity of the structural transition region, the magnetic entropy changes-ΔS m of the investigated ribbons were evaluated from temperature-dependent magnetisation-M(T) curves on cooling for different applied magnetic fields. The maximum ΔS m value was found to be 6.79 J kg-1 K-1 for the quenched ribbon in the vicinity of structural transition region for a magnetic field change of 50 kOe.
Molecular simulation and mathematical modelling of glass transition temperature depression induced by CO2 plasticization in Polysulfone membranes

NASA Astrophysics Data System (ADS)

Lock, S. S. M.; Lau, K. K.; Lock Sow Mei, Irene; Shariff, A. M.; Yeong, Y. F.; Bustam, A. M.

2017-08-01

A sequence of molecular modelling procedure has been proposed to simulate experimentally validated membrane structure characterizing the effect of CO2 plasticization, whereby it can be subsequently employed to elucidate the depression in glass transition temperature (Tg ). Based on the above motivation, unswollen and swollen Polysulfone membrane structures with different CO2 loadings have been constructed, whereby the accuracy has been validated through good compliance with experimentally measured physical properties. It is found that the presence of CO2 constitutes to enhancement in polymeric chain relaxation, which consequently promotes the enlargement of molecular spacing and causes dilation in the membrane matrix. A series of glass transition temperature treatment has been conducted on the verified molecular structure to elucidate the effect of CO2 loadings to the depression in Tg induced by plasticization. Subsequently, a modified Michealis-Menten (M-M) function has been implemented to quantify the effect of CO2 loading attributed to plasticization towards Tg .
Temperature-dependent μ-Raman investigation of struvite crystals.

PubMed

Prywer, Jolanta; Kasprowicz, D; Runka, T

2016-04-05

The effect of temperature on the vibrational properties of struvite crystals grown from silica gels was systematically studied by μ-Raman spectroscopy. The time-dependent Raman spectra recorded in the process of long time annealing of struvite crystal at 353 K do not indicate structural changes in the struvite crystal with the time of annealing. The temperature-dependent Raman spectra recorded in the range 298-423 K reveal a phase transition in struvite at about 368 K. Above this characteristic temperature, some of bands assigned to vibrations of the PO4 and NH4 tetrahedra and water molecules observed in the Raman spectra in low temperatures (orthorhombic phase) change their spectral parameters or disappear, which indicates a transition to a higher symmetry structure of struvite in the range of high temperatures. Copyright © 2016 Elsevier B.V. All rights reserved.
First-Principles Calculations on the Origin of Mechanical Properties and Electronic Structures of 5d Transition Metal Monocarbides MC (M = Hf, Ta, W, Re, Os, Ir, and Pt)

NASA Astrophysics Data System (ADS)

Fukuichi, Masayuki; Momida, Hiroyoshi; Geshi, Masaaki; Michiuchi, Masato; Sogabe, Koichi; Oguchi, Tamio

2018-04-01

Much is not systematically known about the origin of mechanical properties among 5d transition metal carbides including tungsten carbide. In order to understand the microscopic origin of hardness, the mechanical properties and electronic structures of 5d transition metal monocarbides MC (M = Hf, Ta, W, Re, Os, Ir, and Pt) in five different structures (NaCl, WC, ZnS, CsCl, and NiAs type) are analyzed using first-principles calculations based on the density functional theory. Our results would indicate that WC-type WC and NiAs-type ReC have the highest and second highest hardness among all of the MC, respectively, in terms of the Debye temperature. By examining the Debye temperature in the series, it is found that MC in the range of less and more than half filled 5d shells are brittle and ductile, respectively. Our results would indicate that filling in the bonding and anti-bonding states contributes to brittleness and ductility. The Debye temperature could be a key to understanding hardness in terms of bulk and shear moduli. In addition, we evaluate some other structural properties such as equilibrium volume, formation enthalpy, and elastic constant to investigate structural stability. Based on the theoretical findings, the microscopic mechanisms of hardness and brittleness in the transition metal carbides are discussed.
Tuning Interfacial Properties and Processes by Controlling the Rheology and Structure of Poly( N-isopropylacrylamide) Particles at Air/Water Interfaces.

PubMed

Maestro, Armando; Jones, Daniel; Sánchez de Rojas Candela, Carmen; Guzman, Eduardo; Duits, Michel H G; Cicuta, Pietro

2018-06-05

By combining controlled experiments on single interfaces with measurements on solitary bubbles and liquid foams, we show that poly( N-isopropylacrylamide) (PNIPAM) microgels assembled at air/water interfaces exhibit a solid to liquid transition changing the temperature, and that this is associated with the change in the interfacial microstructure of the PNIPAM particles around their volume phase transition temperature. We show that the solid behaves as a soft 2D colloidal glass, and that the existence of this solid/liquid transition offers an ideal platform to tune the permeability of air bubbles covered by PNIPAM and to control macroscopic foam properties such as drainage, stability, and foamability. PNIPAM particles on fluid interfaces allow new tunable materials, for example foam structures with variable mechanical properties upon small temperature changes.
Spin crossover and Mott—Hubbard transition under high pressure and high temperature in the low mantle of the Earth

NASA Astrophysics Data System (ADS)

Ovchinnikov, S. G.; Ovchinnikova, T. M.; Plotkin, V. V.; Dyad'kov, P. G.

2015-11-01

Effect of high pressure induced spin crossover on the magnetic, electronic and structural properties of the minerals forming the Earth's low mantle is discussed. The low temperature P, T phase diagram of ferropericlase has the quantum phase transition point Pc = 56 GPa at T = 0 confirmed recently by the synchrotron Mössbauer spectroscopy. The LDA+GTB calculated phase diagram describes the experimental data. Its extension to the high temperature resulted earlier in prediction of the metallic properties of the Earth's mantle at the depth 1400 km < h < 1800 km. Estimation of the electrical conductivity based on the percolation theory is given. We discuss also the thermodynamic properties and structural anomalies resulting from the spin crossover and metal-insulator transition and compare them with the experimental seismic and geomagnetic field data.
Extended investigation of intermartensitic transitions in Ni-Mn-Ga magnetic shape memory alloys: A detailed phase diagram determination

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

Çakir, Asli; Aktürk, Selçuk; Righi, Lara

2013-11-14

Martensitic transitions in shape memory Ni-Mn-Ga Heusler alloys take place between a high temperature austenite and a low temperature martensite phase. However, intermartensitic transformations have also been encountered that occur from one martensite phase to another. To examine intermartensitic transitions in magnetic shape memory alloys in detail, we carried out temperature dependent magnetization, resistivity, and x-ray diffraction measurements to investigate the intermartensitic transition in Ni{sub 50}Mn{sub 50–x}Ga{sub x} in the composition range 12≤x≤25 at. %. Rietveld refined x-ray diffraction results are found to be consistent with magnetization and resistivity data. Depending on composition, we observe that intermartensitic transitions occur inmore » the sequences 7M→L1{sub 0}, 5M→7M, and 5M→7M→L1{sub 0} with decreasing temperature. The L1{sub 0} non-modulated structure is most stable at low temperature.« less
Control of the metal-insulator transition in vanadium dioxide by modifying orbital occupancy

NASA Astrophysics Data System (ADS)

Aetukuri, Nagaphani B.; Gray, Alexander X.; Drouard, Marc; Cossale, Matteo; Gao, Li; Reid, Alexander H.; Kukreja, Roopali; Ohldag, Hendrik; Jenkins, Catherine A.; Arenholz, Elke; Roche, Kevin P.; Dürr, Hermann A.; Samant, Mahesh G.; Parkin, Stuart S. P.

2013-10-01

External control of the conductivity of correlated oxides is one of the most promising schemes for realizing energy-efficient electronic devices. Vanadium dioxide (VO2), an archetypal correlated oxide compound, undergoes a temperature-driven metal-insulator transition near room temperature with a concomitant change in crystal symmetry. Here, we show that the metal-insulator transition temperature of thin VO2(001) films can be changed continuously from ~285 to ~345K by varying the thickness of the RuO2 buffer layer (resulting in different epitaxial strains). Using strain-, polarization- and temperature-dependent X-ray absorption spectroscopy, in combination with X-ray diffraction and electronic transport measurements, we demonstrate that the transition temperature and the structural distortion across the transition depend on the orbital occupancy in the metallic state. Our findings open up the possibility of controlling the conductivity in atomically thin VO2 layers by manipulating the orbital occupancy by, for example, heterostructural engineering.
Mechanical heating in the transition region

NASA Technical Reports Server (NTRS)

Withbroe, G.

1981-01-01

Attention is focused on the energy balance in the transition region and the role that mechanical heating plays in determining the temperature density structure of this region in a stellar atmosphere. Because of its role as the interface layer through which mass and energy flow between the chromospheres and corona, direct deposition of mechanical energy is a relatively unimportant factor in the overall energy balance in the transition region, except in the uppermost layers where the temperature approaches coronal values.
Electronically conductive ceramics for high temperature oxidizing environments

DOEpatents

Kucera, Gene H.; Smith, James L.; Sim, James W.

1986-01-01

A high temperature, ceramic composition having electronic conductivity as measured by resistivity below about 500 ohm-cm, chemical stability particularly with respect to cathode conditions in a molten carbonate fuel cell, and composed of an alkali metal, transition metal oxide containing a dopant metal in the crystalline structure to replace a portion of the alkali metal or transition metal.
Structural phase transition and phonon instability in Cu 12Sb 4S 13

DOE PAGES

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

2016-02-08

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

NASA Astrophysics Data System (ADS)

Koontz, Erick

The processes that govern how a glass relaxes towards its thermodynamic quasi-equilibrium state are major factors in understanding glass behavior near the glass transition region, as characterized by the glass transition temperature (Tg). Intrinsic glass properties such as specific volume, enthalpy, entropy, density, etc. are used to map the behavior of the glass network below in and near the transition region. The question of whether a true thermodynamic second order phase transition takes place in the glass transition region is another pending question. Linking viscosity behavior to entropy, or viewing the glass configuration as an energy landscape are just a couple of the most prevalent methods used for attempting to understand the glass transition. The structural relaxation behavior of inorganic glasses is important for more than scientific reasons, many commercial glass processing operations including glass melting and certain forms of optical fabrication include significant time spent in the glass transition region. For this reason knowledge of structural relaxation processes can, at a minimum, provide information for annealing duration of melt-quenched glasses. The development of a predictive model for annealing time prescription has the potential to save glass manufacturers significant time and money as well as increasing volume throughput. In optical hot forming processes such as precision glass molding, molded optical components can significantly change in shape upon cooling through the glass transition. This change in shape is not scientifically predictable as of yet though manufacturers typically use empirical rules developed in house. The classification of glass behavior in the glass transition region would allow molds to be accurately designed and save money for the producers. The work discussed in this dissertation is comprised of the development of a dilatometric measurement and characterization method of structural relaxation. The measurement and characterization technique is comprised of three main components: experimental measurements, fitting of configurational length change, and description of glass behavior by analysis of fitting parameters. N-BK7 optical glass from Schott was used as the proof of concept glass but the main scientific interest was in three chalcogenide glasses: As40Se 60, As20Se80, and Ge17.9As19.7 Se62.4. The dilatometric experiments were carried out using a thermomechanical analyzer (TMA) on glass sample that were synthesized by the author, in all cases except N-BK7. Isothermal structural relaxation measurements were done on (12 mm tall x 3 mm x 3 mm) beams placed vertically in the TMA. The samples were equilibrated at a starting temperature (T 0) until structural equilibrium was reached then a temperature down step was initiated to the final temperature (T 1) and held isothermally until relaxation concluded. The configurational aspect of length relaxation, and therefore volume relaxation was extracted and fit with a Prony series. The Prony series parameters indicated a number of relaxation events occurring within the glass on timescales typically an order of magnitude apart in time. The data analysis showed as many as 4 discrete relaxation times at lower temperatures. The number of discrete relaxation decreased as the temperature increased until just one single relaxation was left in the temperature range just at or above Tg. In the case of N-BK7 these trends were utilized to construct a simple model that could be applied to glass manufacturing in the areas of annealing or PGM. A future development of a rather simple finite element model (FEM) would easily be able to use this model to predict the exponential-like, temperature and time dependent relaxation behaviors of the glass. The predictive model was not extended to the chalcogenide glass studied here, but could easily be applied to them in the future. The relaxation time trends versus temperature showed a definite region of transition between a low temperature state with many relaxations to a high temperature state with only a single relaxation. Evidence was found for the existence of a definitive transition of some kind in the range of Tg possibly relating the idea of a percolation temperature (T*) as defined by Carmi. The results of the measurements showed substantial support for both the Adam-Gibbs interpretation of decreasing entropy towards the Kauzmann temperature, while also displaying trends compatible with energy landscape theory and the idea of broken ergodicity of glass configuration below Tg. In addition effective relaxation energies were calculated and the energy needed for relaxation showed a definite upward trend with decreasing temperature also supporting the idea of reduced entropy and configurational freedom at lower temperatures. The effective relaxation energies are not purely thermodynamic in nature because they also characterize the effects of viscosity and the kinetics of the material that was relaxing. (Abstract shortened by UMI.).
In-field X-ray and neutron diffraction studies of re-entrant charge-ordering and field induced metastability in La0.175Pr0.45Ca0.375MnO3-δ

NASA Astrophysics Data System (ADS)

Sharma, Shivani; Shahee, Aga; Yadav, Poonam; da Silva, Ivan; Lalla, N. P.

2017-11-01

Low-temperature high-magnetic field (2 K, 8 T) (LTHM) powder X-ray diffraction (XRD) and time of flight powder neutron diffraction (NPD), low-temperature transmission electron microscopic (TEM), and resistivity and magnetization measurements have been carried out to investigate the re-entrant charge ordering (CO), field induced structural phase transitions, and metastability in phase-separated La0.175Pr0.45Ca0.375MnO3-δ (LPCMO). Low-temperature TEM and XRD studies reveal that on cooling under zero-field, paramagnetic Pnma phase transforms to P21/m CO antiferromagnetic (AFM) insulating phase below ˜233 K. Unlike reported literature, no structural signature of CO AFM P21/m to ferromagnetic (FM) Pnma phase-transition during cooling down to 2 K under zero-field was observed. However, the CO phase was found to undergo a re-entrant transition at ˜40 K. Neutron diffraction studies revealed a pseudo CE type spin arrangement of the observed CO phase. The low-temperature resistance, while cooled under zero-field, shows insulator to metal like transition below ˜105 K with minima at ˜25 K. On application of field, the CO P21/m phase was found to undergo field-induced transition to FM Pnma phase, which shows irreversibility on field removal below ˜40 K. Zero-field warming XRD and NPD studies reveal that field-induced FM Pnma phase is a metastable phase, which arise due to the arrest of kinetics of the first-order phase transition of FM Pnma to CO-AFM P21/m phase, below 40 K. Thus, a strong magneto-structural coupling is observed for this system. A field-temperature (H-T) phase-diagram has been constructed based on the LTHM-XRD, which matches very nicely with the reported H-T phase-diagram constructed based on magnetic measurements. Due to the occurrence of gradual growth of the re-entrant CO phase and the absence of a clear structural signature of phase-separation of CO-AFM P21/m and FM Pnma phases, the H-T minima in the phase-diagram of the present LPCMO sample has been attributed to the strengthening of AFM interaction during re-entrant CO transition and not to glass like "dynamic to frozen" transition.
On the nature of the liquid-to-glass transition equation

NASA Astrophysics Data System (ADS)

Sanditov, D. S.

2016-09-01

Within the model of delocalized atoms, it is shown that the parameter δ T g , which enters the glasstransition equation qτ g = δ T g and characterizes the temperature interval in which the structure of a liquid is frozen, is determined by the fluctuation volume fraction {f_g} = {( {{{Δ {V_e}} / V _{T = {T_g}}} frozen at the glass-transition temperature T g and the temperature T g itself. The parameter δ T g is estimated by data on f g and T g . The results obtained are in agreement with the values of δ T g calculated by the Williams-Landel-Ferry (WLF) equation, as well as with the product qτ g —the left-hand side of the glass-transition equation ( q is the cooling rate of the melt, and τ g is the structural relaxation time at the glass-transition temperature). Glasses of the same class with f g ≈ const exhibit a linear correlation between δ T g and T g . It is established that the currently used methods of Bartenev and Nemilov for calculating δ T g yield overestimated values, which is associated with the assumption, made during deriving the calculation formulas, that the activation energy of the glass-transition process is constant. A generalized Bartenev equation is derived for the dependence of the glass-transition temperature on the cooling rate of the melt with regard to the temperature dependence of the activation energy of the glasstransition process. A modified version of the kinetic glass-transition criterion is proposed. A conception is developed that the fluctuation volume fraction f = Δ V e / V can be interpreted as an internal structural parameter analogous to the parameter ξ in the Mandelstam-Leontovich theory, and a conjecture is put forward that the delocalization of an active atom—its critical displacement from the equilibrium position—can be considered as one of possible variants of excitation of a particle in the Vol'kenshtein-Ptitsyn theory. The experimental data used in the study refer to a constant cooling rate of q = 0.05 K/s (3 K/min).
Relieving geometrical frustration through doping in the Dy1-x Ca x BaCo4O7 swedenborgites.

PubMed

Nath Panja, Soumendra; Kumar, Jitender; Dengre, Shanu; Nair, Sunil

2016-12-07

The geometrically frustrated antiferromagnet DyBaCo 4 O 7 is investigated through a combination of x-ray diffraction, magnetization and dielectric measurements. Systematic doping in the series Dy 1-x Ca x BaCo 4 O 7 causes a lifting of the geometrical frustration resulting in a structural transition from a trigonal P31c to an orthorhombic Pbn2 1 symmetry at x = 0.4. This structural transition can also be accessed as a function of temperature, and all our orthorhombic specimens exhibit this transition at elevated temperatures. The temperature at which this structural transition occurs is observed to scale linearly with the mean ionic radius of the R site ion. However, CaBaCo 4 O 7 which has an equal number of Co 2+ and Co 3+ ions clearly violates this quasilinear relationship, indicating that charge ordering could also play a critical role in stabilizing the orthorhombic distortion in this system. Using thermoremanent magnetization measurements to circumvent the problem of the large paramagnetic background arising from Dy 3+ ions, we chart out the phase diagram of the Dy 1-x Ca x BaCo 4 O 7 series.
Magnetic Ordering of Erbium and Uranium NICKEL(2) SILICON(2) by Neutron Scattering

NASA Astrophysics Data System (ADS)

Lin, Hong

The magnetic ordering has been studied in UNi _2Si_2 and erbium single crystals by elastic neutron scattering. Abundant results are given regarding the magnetic structure, magnetic phase transitions, and the effect of a magnetic field on these properties. Three ordered phases are observed in UNi _2Si_2. They have been determined to be an incommensurate longitudinal spin density wave with a magnetic wave vector around q = 0.74c ^* in the high temperature phase, a simple body-centred antiferromagnet in the intermediate temperature phase, and a square wave in the low temperature phase. This square wave can be viewed equivalently as a longitudinal spin density wave with q = 2/3c ^* superimposed on a ferromagnetic component. Hysteresis and sample dependence are observed in the low-temperature phase transition. The two lower temperature phase transitions are both first order. The transition to paramagnetism is second order with a critical exponent beta = 0.35 +/- 0.03. When a magnetic field is applied along the c axis, the intermediate temperature phase is destabilised and disappears above a field of 3.5T. Although there is no new phase induced by the field, there exists a reentrant point where the three ordered phases can coexist. Erbium has three distinct ordered phases: the cone phase at low temperatures, the c-axis modulated (CAM) phase at higher temperatures, and the intermediate phase with moments modulated both along c and perpendicular to c. Within these phases the modulation of the moments may lock in to the lattice. The observed weak harmonics of the wave vector q in the basal plane for the cone phase and the q = 1/4c^* structure in the intermediate phase can be explained by a basal-plane spin slip model. The effect of magnetic field along the c axis on the magnetic structure is to stabilise the cone phase and to destabilise the intermediate phase. A new lock-in structure with q = 1/4c^* in the cone phase is induced by fields above 1.8T. The presence of the field also stabilises the lock-in structure with q = 2/7c^* in both the intermediate and the CAM phases.
Phase transition of a cobalt-free perovskite as a high-performance cathode for intermediate-temperature solid oxide fuel cells.

PubMed

Jiang, Shanshan; Zhou, Wei; Niu, Yingjie; Zhu, Zhonghua; Shao, Zongping

2012-10-01

It is generally recognized that the phase transition of a perovskite may be detrimental to the connection between cathode and electrolyte. Moreover, certain phase transitions may induce the formation of poor electronic and ionic conducting phase(s), thereby lowering the electrochemical performance of the cathode. Here, we present a study on the phase transition of a cobalt-free perovskite (SrNb(0.1)Fe(0.9)O(3-δ), SNF) and evaluate its effect on the electrochemical performance of the fuel cell. SNF exists as a primitive perovskite structure with space group P4mm (99) at room temperature. As evidenced by in situ high-temperature X-ray diffraction measurements over the temperature range of 600 to 1000 °C, SNF undergoes a transformation to a tetragonal structure with a space group I4/m (87). This phase transition is accompanied by a moderate change in the volume, allowing a good cathode/electrolyte interface on thermal cycling. According to the electrochemical impedance spectroscopy evaluation, the I4/m phase exhibits positive effects on the cathode's performance, showing the highest oxygen reduction reaction activity of cobalt-free cathodes reported so far. This activity improvement is attributed to enhanced oxygen surface processes. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Urea-temperature phase diagrams capture the thermodynamics of denatured state expansion that accompany protein unfolding

PubMed Central

Tischer, Alexander; Auton, Matthew

2013-01-01

We have analyzed the thermodynamic properties of the von Willebrand factor (VWF) A3 domain using urea-induced unfolding at variable temperature and thermal unfolding at variable urea concentrations to generate a phase diagram that quantitatively describes the equilibrium between native and denatured states. From this analysis, we were able to determine consistent thermodynamic parameters with various spectroscopic and calorimetric methods that define the urea–temperature parameter plane from cold denaturation to heat denaturation. Urea and thermal denaturation are experimentally reversible and independent of the thermal scan rate indicating that all transitions are at equilibrium and the van't Hoff and calorimetric enthalpies obtained from analysis of individual thermal transitions are equivalent demonstrating two-state character. Global analysis of the urea–temperature phase diagram results in a significantly higher enthalpy of unfolding than obtained from analysis of individual thermal transitions and significant cross correlations describing the urea dependence of and that define a complex temperature dependence of the m-value. Circular dichroism (CD) spectroscopy illustrates a large increase in secondary structure content of the urea-denatured state as temperature increases and a loss of secondary structure in the thermally denatured state upon addition of urea. These structural changes in the denatured ensemble make up ∼40% of the total ellipticity change indicating a highly compact thermally denatured state. The difference between the thermodynamic parameters obtained from phase diagram analysis and those obtained from analysis of individual thermal transitions illustrates that phase diagrams capture both contributions to unfolding and denatured state expansion and by comparison are able to decipher these contributions. PMID:23813497
Self-preservation and structural transition of gas hydrates during dissociation below the ice point: an in situ study using Raman spectroscopy

PubMed Central

Zhong, Jin-Rong; Zeng, Xin-Yang; Zhou, Feng-He; Ran, Qi-Dong; Sun, Chang-Yu; Zhong, Rui-Qin; Yang, Lan-Ying; Chen, Guang-Jin; Koh, Carolyn A.

2016-01-01

The hydrate structure type and dissociation behavior for pure methane and methane-ethane hydrates at temperatures below the ice point and atmospheric pressure were investigated using in situ Raman spectroscopic analysis. The self-preservation effect of sI methane hydrate is significant at lower temperatures (268.15 to 270.15 K), as determined by the stable C-H region Raman peaks and AL/AS value (Ratio of total peak area corresponding to occupancies of guest molecules in large cavities to small cavities) being around 3.0. However, it was reduced at higher temperatures (271.15 K and 272.15 K), as shown from the dramatic change in Raman spectra and fluctuations in AL/AS values. The self-preservation effect for methane-ethane double hydrate is observed at temperatures lower than 271.15 K. The structure transition from sI to sII occurred during the methane-ethane hydrate decomposition process, which was clearly identified by the shift in peak positions and the change in relative peak intensities at temperatures from 269.15 K to 271.15 K. Further investigation shows that the selectivity for self-preservation of methane over ethane leads to the structure transition; this kind of selectivity increases with decreasing temperature. This work provides new insight into the kinetic behavior of hydrate dissociation below the ice point. PMID:27941857
Self-preservation and structural transition of gas hydrates during dissociation below the ice point: an in situ study using Raman spectroscopy.

PubMed

Zhong, Jin-Rong; Zeng, Xin-Yang; Zhou, Feng-He; Ran, Qi-Dong; Sun, Chang-Yu; Zhong, Rui-Qin; Yang, Lan-Ying; Chen, Guang-Jin; Koh, Carolyn A

2016-12-12

The hydrate structure type and dissociation behavior for pure methane and methane-ethane hydrates at temperatures below the ice point and atmospheric pressure were investigated using in situ Raman spectroscopic analysis. The self-preservation effect of sI methane hydrate is significant at lower temperatures (268.15 to 270.15 K), as determined by the stable C-H region Raman peaks and A L /A S value (Ratio of total peak area corresponding to occupancies of guest molecules in large cavities to small cavities) being around 3.0. However, it was reduced at higher temperatures (271.15 K and 272.15 K), as shown from the dramatic change in Raman spectra and fluctuations in A L /A S values. The self-preservation effect for methane-ethane double hydrate is observed at temperatures lower than 271.15 K. The structure transition from sI to sII occurred during the methane-ethane hydrate decomposition process, which was clearly identified by the shift in peak positions and the change in relative peak intensities at temperatures from 269.15 K to 271.15 K. Further investigation shows that the selectivity for self-preservation of methane over ethane leads to the structure transition; this kind of selectivity increases with decreasing temperature. This work provides new insight into the kinetic behavior of hydrate dissociation below the ice point.
Biaxial stress driven tetragonal symmetry breaking and high-temperature ferromagnetic semiconductor from half-metallic CrO2

NASA Astrophysics Data System (ADS)

Xiao, Xiang-Bo; Liu, Bang-Gui

2018-03-01

It is highly desirable to combine the full spin polarization of carriers with modern semiconductor technology for spintronic applications. For this purpose, one needs good crystalline ferromagnetic (or ferrimagnetic) semiconductors with high Curie temperatures. Rutile CrO2 is a half-metallic spintronic material with Curie temperature 394 K and can have nearly full spin polarization at room temperature. Here, we find through first-principles investigation that when a biaxial compressive stress is applied on rutile CrO2, the density of states at the Fermi level decreases with the in-plane compressive strain, there is a structural phase transition to an orthorhombic phase at the strain of -5.6 % , and then appears an electronic phase transition to a semiconductor phase at -6.1 % . Further analysis shows that this structural transition, accompanying the tetragonal symmetry breaking, is induced by the stress-driven distortion and rotation of the oxygen octahedron of Cr, and the half-metal-semiconductor transition originates from the enhancement of the crystal field splitting due to the structural change. Importantly, our systematic total-energy comparison indicates the ferromagnetic Curie temperature remains almost independent of the strain, near 400 K. This biaxial stress can be realized by applying biaxial pressure or growing the CrO2 epitaxially on appropriate substrates. These results should be useful for realizing full (100%) spin polarization of controllable carriers as one uses in modern semiconductor technology.
Metal-insulator transition and superconductivity in the spinel-type Cu(Ir1-xRhx)2S4 system

NASA Astrophysics Data System (ADS)

Matsumoto, Nobuhiro; Endoh, Ryo; Nagata, Shoichi; Furubayashi, Takao; Matsumoto, Takehiko

1999-08-01

The normal thiospinel CuIr2S4 exhibits a temperature-induced metal-insulator (M-I) transition around 226 K with structural transformation, showing hysteresis on heating and cooling. It has been verified that d electrons of Ir atom on the octahedral B sites have a significant role for the M-I transition. On the other hand, CuRh2S4 is a superconductor with the transition temperature Tc=4.70 K, which is well understood on the basis of the BCS theory. It is important to investigate the effect on the M-I transition by substitution of Rh for Ir. We have systematically studied structural transformation and electrical and magnetic properties of Cu(Ir1-xRhx)2S4. The features of the M-I transition change with Rh concentration x. A phase diagram of temperature versus x will be proposed for the Cu(Ir1-xRhx)2S4 system. The sharp M-I transition temperature varies drastically from 226 to 93 K with x from 0.00 to 0.17 and disappears around x=0.20. In a region of 0.00<=x<=0.20, the magnetic susceptibility begins decreasing at a constant onset temperature 226 K on cooling process and shows rather broad temperature variation, even though the metallic state is kept in the resistivity. The sharp M-I transition can take place after the suppression of magnitude in the susceptibility has sufficiently developed far below 226 K. These experimental results are discussed with emphasis on the intrinsic difference between Cu(Ir1-xRhx)2S4 and CuIr2(S1-xSex)4 systems. Furthermore, we will mention the superconductivity for both systems of Cu(Ir1-xRhx)2S4 with high-Rh concentration region and Cu1-xNixRh2S4.
Electronic structure of carbon dioxide under pressure and insights into the molecular-to-nonmolecular transition

PubMed Central

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

2013-01-01

Knowledge of the high-pressure behavior of carbon dioxide (CO2), an important planetary material found in Venus, Earth, and Mars, is vital to the study of the evolution and dynamics of the planetary interiors as well as to the fundamental understanding of the C–O bonding and interaction between the molecules. Recent studies have revealed a number of crystalline polymorphs (CO2-I to -VII) and an amorphous phase under high pressure–temperature conditions. Nevertheless, the reported phase stability field and transition pressures at room temperature are poorly defined, especially for the amorphous phase. Here we shed light on the successive pressure-induced local structural changes and the molecular-to-nonmolecular transition of CO2 at room temperature by performing an in situ study of the local electronic structure using X-ray Raman scattering, aided by first-principle exciton calculations. We show that the transition from CO2-I to CO2-III was initiated at around 7.4 GPa, and completed at about 17 GPa. The present study also shows that at ∼37 GPa, molecular CO2 starts to polymerize to an extended structure with fourfold coordinated carbon and minor CO3 and CO-like species. The observed pressure is more than 10 GPa below previously reported. The disappearance of the minority species at 63(±3) GPa suggests that a previously unknown phase transition within the nonmolecular phase of CO2 has occurred. PMID:24167283
Neutron and X-ray studies in suppressing orbital order in FeV2 O4 with Cr doping

NASA Astrophysics Data System (ADS)

Reig-I-Plessis, Dalmau; Wen, Zhangsu; Thaler, Alexander; Garlea, Vasile O.; Zhou, Haidong; Ruff, Jacob; MacDougall, Gregory

2015-03-01

FeV2O4 is a spinel compound with an orbitally active V3+ cation on a frustrated pyrochlore sublattice and Jahn-Teller active Fe3+ on a diamond sublattice. Previous studies show that this material has three structural and two magnetic transitions, and that orbital order leads to coupling between the spin and lattice degrees-of-freedom. The opposite end of the doping series is the multiferroic, FeCr2O4, which has spin, but no orbital degree of freedom on the Cr3+ and only two structural transitions. Although both materials show a higher temperature collinear ferrimagnetic state and a non-collinear phase at lower temperature, the physics must be different since the canting transition in FeV2O4 is associated with the orbital order at the lowest structural transition. In this talk, I will present the results of synchrotron X-ray and neutron powder diffraction studies of the structural and magnetic transitions in the doping series FeV2-xCrxO4. Specifically, I will comment on the doping-temperature phase diagram we extract from these measurements, and the region of co-existence between distinct non-collinear spin orders which exist at finite doping. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award Number DE-FG02-07ER46453.
Electronic and structural transitions in dense liquid sodium.

PubMed

Raty, Jean-Yves; Schwegler, Eric; Bonev, Stanimir A

2007-09-27

At ambient conditions, the light alkali metals are free-electron-like crystals with a highly symmetric structure. However, they were found recently to exhibit unexpected complexity under pressure. It was predicted from theory--and later confirmed by experiment--that lithium and sodium undergo a sequence of symmetry-breaking transitions, driven by a Peierls mechanism, at high pressures. Measurements of the sodium melting curve have subsequently revealed an unprecedented (and still unexplained) pressure-induced drop in melting temperature from 1,000 K at 30 GPa down to room temperature at 120 GPa. Here we report results from ab initio calculations that explain the unusual melting behaviour in dense sodium. We show that molten sodium undergoes a series of pressure-induced structural and electronic transitions, analogous to those observed in solid sodium but commencing at much lower pressure in the presence of liquid disorder. As pressure is increased, liquid sodium initially evolves by assuming a more compact local structure. However, a transition to a lower-coordinated liquid takes place at a pressure of around 65 GPa, accompanied by a threefold drop in electrical conductivity. This transition is driven by the opening of a pseudogap, at the Fermi level, in the electronic density of states--an effect that has not hitherto been observed in a liquid metal. The lower-coordinated liquid emerges at high temperatures and above the stability region of a close-packed free-electron-like metal. We predict that similar exotic behaviour is possible in other materials as well.
Pressure-induced structural and semiconductor-semiconductor transitions in C o0.5M g0.5C r2O4

NASA Astrophysics Data System (ADS)

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

2018-05-01

The effect of pressure on the structural, vibrational, and electronic properties of Mg-doped Cr bearing spinel C o0.5M g0.5C r2O4 was studied up to 55 GPa at room-temperature using x-ray diffraction, Raman spectroscopy, electrical transport measurements, and ab initio calculations. We found that the ambient-pressure phase is cubic (spinel-type, F d 3 ¯m ) and underwent a pressure-induced structural transition to a tetragonal phase (space group I 4 ¯m 2 ) above 28 GPa. The ab initio calculation confirmed this first-order phase transition. The resistivity of the sample decreased at low pressures with the existence of a low-pressure (LP) phase and started to increase with the emergence of a high-pressure (HP) phase. The temperature dependent resistivity experiments at different pressures illustrated the wide band gap semiconducting nature of both the LP and HP phases with different activation energies, suggesting a semiconductor-semiconductor transition at HP. No evidence of chemical decomposition or a semiconductor-metal transition was observed in our studies.
27Al-NMR studies of the structural phase transition in LaPd2Al2

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

DOEpatents

Buonassisi, Anthony; Bertoni, Mariana; Argon, Ali; Castellanos, Sergio; Fecych, Alexandria; Powell, Douglas; Vogl, Michelle

2013-03-05

A crystalline material structure with reduced dislocation density and method of producing same is provided. The crystalline material structure is annealed at temperatures above the brittle-to-ductile transition temperature of the crystalline material structure. One or more stress elements are formed on the crystalline material structure so as to annihilate dislocations or to move them into less harmful locations.
Effect of W addition on the electrical switching of VO{sub 2} thin films

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

Rajeswaran, Bharathi, E-mail: rajeswaran.bharathi@gmail.com, E-mail: rbharathi@mrc.iisc.ernet.in; Umarji, Arun M.

2016-03-15

Vanadium Oxide has been a frontrunner in the field of oxide electronics because of its metal-insulator transition (MIT). The interplay of different structures of VO{sub 2} has played a crucial role in deciding the magnitude of the first order MIT. Substitution doping has been found to introduce different polymorphs of VO{sub 2}. Hence the role of substitution doping in stabilizing the competing phases of VO{sub 2} in the thin film form remains underexplored. Consequently there have been reports both discounting and approving such a stabilization of competing phases in VO{sub 2}. It is reported in the literature that the bandwidthmore » of the hysteresis and transition temperature of VO{sub 2} can be tuned by substitutional doping of VO{sub 2} with W. In this work, we have adopted a novel technique called, Ultrasonic Nebulized Spray Pyrolysis of Aqueous Combustion Mixture (UNSPACM) to deposit VO{sub 2} and W- doped VO{sub 2} as thin films. XRD and Raman spectroscopy were used to investigate the role of tungsten on the structure of VO{sub 2} thin films. Morphology of the thin films was found to be consisting of globular and porous nanoparticles of size ∼ 20 nm. Transition temperature decreased with the addition of W. We found that for 2.0 at % W doping in VO{sub 2}, the transition temperature has reduced from 68 {sup o} C to 25 {sup o} C. It is noted that W-doping in the process of reducing the transition temperature, alters the local structure and also increases room temperature carrier concentration.« less
Fragile-to-strong transition in liquid silica

NASA Astrophysics Data System (ADS)

Geske, Julian; Drossel, Barbara; Vogel, Michael

2016-03-01

We investigate anomalies in liquid silica with molecular dynamics simulations and present evidence for a fragile-to-strong transition at around 3100 K-3300 K. To this purpose, we studied the structure and dynamical properties of silica over a wide temperature range, finding four indicators of a fragile-to-strong transition. First, there is a density minimum at around 3000 K and a density maximum at 4700 K. The turning point is at 3400 K. Second, the local structure characterized by the tetrahedral order parameter changes dramatically around 3000 K from a higher-ordered, lower-density phase to a less ordered, higher-density phase. Third, the correlation time τ changes from an Arrhenius behavior below 3300 K to a Vogel-Fulcher-Tammann behavior at higher temperatures. Fourth, the Stokes-Einstein relation holds for temperatures below 3000 K, but is replaced by a fractional relation above this temperature. Furthermore, our data indicate that dynamics become again simple above 5000 K, with Arrhenius behavior and a classical Stokes-Einstein relation.
Structural features of single crystals of LuB{sub 12} upon a transition to the cage-glass phase

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

Bolotina, N. B., E-mail: nb-bolotina@mail.ru; Verin, I. A.; Shitsevalova, N. Yu.

2016-03-15

The unit-cell parameters of dodecaboride LuB{sub 12}, which undergoes a transition to the cage-glass phase, have been determined for the first time in the temperature range of 50–75 K by X-ray diffraction, and the single-crystal structure of this compound is established at 50 K. Nonlinear changes in the unit-cell parameters correspond to anomalies in the physical properties near the glass-transition temperature T* ~ 50–70 K. This compound has cubic symmetry at room temperature, and it is reduced to tetragonal symmetry at lower temperatures. Based on the X-ray diffraction data and relying on the physical properties of the crystals, the structuremore » model, in which a small part (~15%) of Lu atoms are displaced from the 2a sites at the centers of the B{sub 24} cuboctahedra to the 16n sites of sp. gr. I4/mmm, seems preferable.« less
Lifting the geometric frustration through a monoclinic distortion in “114” YBaFe{sub 4}O{sub 7.0}: Magnetism and transport

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

Duffort, V.; Sarkar, T.; Caignaert, V., E-mail: vincent.caignaert@ensicaen.fr

2013-09-15

The possibility to lift the geometric frustration in the “114” stoichiomeric tetragonal oxide YBaFe{sub 4}O{sub 7.0} by decreasing the temperature has been investigated using neutron and synchrotron powder diffraction techniques. Besides the structural transition from tetragonal to monoclinic symmetry that appears at T{sub S}=180 K, a magnetic transition is observed below T{sub N}=95 K. The latter corresponds to a lifting of the 3D geometric frustration toward an antiferromagnetic long range ordering, never observed to date in a cubic based “114’” oxide. The magnetic structure, characterized by the propagation vector k{sub 1}=(0,0,½), shows that one iron Fe2 exhibits a larger magneticmore » moment than the three others, suggesting a possible charge ordering according to the formula YBaFe{sup 3+}Fe{sub 3}{sup 2+}O{sub 7.0}. The magnetic M(T) and χ′(T) curves, in agreement with neutron data, confirm the structural and magnetic transitions and evidence the coexistence of residual magnetic frustration. Moreover, the transport measurements show a resistive transition from a thermally activated conduction mechanism to a variable range hopping mechanism at T{sub S}=180 K, with a significant increase of the dependence of the resistivity vs. temperature. Mössbauer spectroscopy clearly evidences a change in the electronic configuration of the iron framework at the structural transition as well as coexistence of several oxidation states. The role of barium underbonding in these transitions is discussed. - Graphical abstract: Atomic displacements at the tetragonal-monoclinic transition in YBaFe{sub 4}O{sub 7}. Display Omitted - Highlights: • The structural and magnetic phase transitions of YBaFe{sub 4}O{sub 7} were studied below room temperature. • The tetragonal to monoclinic transition, characterized by NPD and SXRD, was studied using mode crystallography approach. • Monoclinic distortion allows the lifting of the geometrical frustration on the iron sublattice, leading to AF order at T=95 K.« less
Thermophysical Properties and Structural Transition of Hg(0.8)Cd(0.2)Te Melt

NASA Technical Reports Server (NTRS)

Li, C.; Scripa, R. N.; Ban, H.; Lin, B.; Su, C.; Lehoczky, S. L.

2004-01-01

Thermophysical properties, namely, density, viscosity, and electrical conductivity of Hg(sub o.8)Cd(sub 0.2)Te melt were measured as a function of temperature. A pycnometric method was used to measure the melt density in the temperature range of 1072 to 1122 K. The viscosity and electrical conductivity were simultaneously determined using a transient torque method from 1068 to 1132 K. The density result from this study is within 0.3% of the published data. However, the current viscosity result is approximately 30% lower than the existing data. The electrical conductivity of Hg(sub o.8)Cd(sub 0.2)Te melt as a function of temperature, which is not available in the literature, is also determined. The analysis of the temperature dependent electrical conductivity and the relationship between the kinematic viscosity and density indicated that the structure of the melt appeared to be homogeneous when the temperature was above 1090 K. A structural transition occurred in the Hg(sub 0.8)Cd(0.2)Te melt as the temperature was decreased from 1090 K to the liquidus temperature.
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.
Electronic structure, magnetic properties, and mechanism of the insulator-metal transition in LaCoO3 taking into account strong electron correlations

NASA Astrophysics Data System (ADS)

Ovchinnikov, S. G.; Orlov, Yu. S.; Nekrasov, I. A.; Pchelkina, Z. V.

2011-01-01

The electronic structure of LaCoO3 at finite temperatures is calculated using the LDA+GTB method taking into account strong electron correlations and possible spin crossover upon an increase in temperature. Gap states revealed in the energy spectrum of LaCoO3 reduce the dielectric gap width upon heating; this allowed us to describe the insulator-metal transition observed in this compound at T = 500-600 K. The temperature dependence of the magnetic susceptibility with a peak at T ≈ 100 K is explained by the Curie contribution from thermally excited energy levels of the Co3+ ion. At high temperatures, the Pauli contribution from a band electron is added and the total magnetization of LaCoO3 is considered as the sum M tot = M loc + M band. The second term describes the band contribution appearing as a result of the insulator-metal transition and facilitating the emergence of a high-temperature anomaly in the magnetic susceptibility of LaCoO3.
Strong magnon-phonon coupling in NaFeAs studied by neutron scattering

NASA Astrophysics Data System (ADS)

Li, Yu; Yamani, Zahra; Song, Yu; Zhang, Chenglin; Dai, Pengcheng

We carried on inelastic neutron scattering experiment on the triple axis spectrometer in CNBC in Chalk River. We measured both the phonon and magnon in NaFeAs single crystals and their temperature dependence. Since structural transition temperature (TS) and the magnetic transition temperature (T N) are well separated in NaFeAs, it provides us an unique chance to exclude the consequence or magnetic order and focus on the so called nematic phase. As the previous paper on BaFe2As2, we observed the strong phonon softening nearby the structural transition temperature at very small q (q<0.1). This makes the phonon in NaFeAs deviate from the classical linear dispersion relationship for acoustic phonons. Besides the phonon softening, we also observe phonon hardening at a larger q range when the temperature goes down. This is accompanied by the stiffening of the magnons which can be represented by the linewidth of the low energy magnetic peaks. Our results suggest that there is strong coupling between the phonons and magnons in NaFeAs.
Probing the connections between superconductivity, stripe order, and structure in La₁.₉₀₅Ba₀.₀₉₅Cu 1-yZn yO₄

DOE PAGES

Wen, Jinsheng; Xu, Zhijun; Xu, Guangyong; ...

2012-04-12

The superconducting system La 2-xBa xCuO₄ is known to show a minimum in the transition temperature T c at x=1/8 where maximal stripe order is pinned by the anisotropy within the CuO₂ planes that occurs in the low-temperature-tetragonal (LTT) crystal structure. For x=0.095, where T c reaches its maximum value of 32 K, there is a roughly coincident structural transition to a phase that is very close to LTT. Here, we present a neutron scattering study of the structural transition, and demonstrate how features of it correlate with anomalies in the magnetic susceptibility, electrical resistivity, thermal conductivity, and thermoelectric power.more » We also present measurements on a crystal with 1% Zn substituted for Cu, which reduces T c to 17 K, enhances the spin stripe order, but has much less effect on the structural transition. We make the case that the structural transition correlates with a reduction of the Josephson coupling between the CuO₂ layers, which interrupts the growth of the superconducting order. We also discuss evidence for two-dimensional superconducting fluctuations in the normal state, analyze the effective magnetic moment per Zn impurity, and consider the significance of the anomalous thermopower often reported in the stripe-ordered phase.« less

First iron and cobalt(II) hexabromoclathrochelates: structural, magnetic, redox, and electrocatalytic behavior.

PubMed

Dolganov, Alexander V; Belov, Alexander S; Novikov, Valentin V; Vologzhanina, Anna V; Romanenko, Galina V; Budnikova, Yulia G; Zelinskii, Genrikh E; Buzin, Michail I; Voloshin, Yan Z

2015-02-07

Template condensation of dibromoglyoxime with n-butylboronic acid on the corresponding metal ion as a matrix under vigorous reaction conditions afforded iron and cobalt(ii) hexabromoclathrochelates. The paramagnetic cobalt clathrochelate was found to be a low-spin complex at temperatures below 100 K, with a gradual increase in the effective magnetic moment at higher temperatures due to the temperature 1/2↔3/2 spin crossover and a gap caused by the structure phase transition. The multitemperature X-ray and DSC studies of this complex and its iron(ii)-containing analog also showed temperature structural transitions. The variation of an encapsulated metal ion's radius, electronic structure and spin state caused substantial differences in the geometry of its coordination polyhedron; these differences increase with the decrease in temperature due to Jahn-Teller distortion of the encapsulated cobalt(ii) ion with an electronic configuration d(7). As follows from CV and GC data, these cage iron and cobalt complexes undergo both oxidation and reduction quasireversibly, and showed an electrocatalytic activity for hydrogen production in different producing systems.
Effective collision strengths for forbidden transitions among the 3s23p3 fine-structure levels of CL IIIIII

NASA Astrophysics Data System (ADS)

Ramsbottom, C. A.; Bell, K. L.; Keenan, F. P.

1999-08-01

Effective collision strengths for the 10 astrophysically important fine-structure forbidden transitions among the ^4S^o, ^2D^o and ^2P^o levels in the 3s^23p^3 configuration of Cliii are presented. The calculation employs the multichannel R-matrix method to compute the electron-impact excitation collision strengths in a close-coupling expansion, which incorporates the lowest 23 LS target eigenstates of Cliii. These states are formed from the 3s^23p^3, 3s3p^4, 3s^23p^23d and 3s^23p^24s configurations. The Maxwellian-averaged effective collision strengths are presented graphically for all 10 fine-structure transitions over a wide range of electron temperatures appropriate for astrophysical applications [logT(K)=3.3-logT(K)=5.9]. Comparisons are made with the earlier seven-state close-coupling calculation of Butler & Zeippen, and in general excellent agreement is found in the low-temperature region where a comparison is possible [logT(K)=3.3-logT(K)=4.7]. However, discrepancies of up to 30 per cent are found to occur for the forbidden transitions which involve the ^4S^o ground state level, particularly for the lowest temperatures considered. At the higher temperatures, the present data are the only reliable results currently available.
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.
Liquid-gas phase transition in asymmetric nuclear matter at finite temperature

NASA Astrophysics Data System (ADS)

Maruyama, Toshiki; Tatsumi, Toshitaka; Chiba, Satoshi

2010-03-01

Liquid-gas phase transition is discussed in warm asymmetric nuclear matter. Some peculiar features are figured out from the viewpoint of the basic thermodynamics about the phase equilibrium. We treat the mixed phase of the binary system based on the Gibbs conditions. When the Coulomb interaction is included, the mixed phase is no more uniform and the sequence of the pasta structures appears. Comparing the results with those given by the simple bulk calculation without the Coulomb interaction, we extract specific features of the pasta structures at finite temperature.
Intersubband Transitions in InAs/AlSb Quantum Wells

NASA Technical Reports Server (NTRS)

Li, J.; Koloklov, K.; Ning, C. Z.; Larraber, D. C.; Khodaparast, G. A.; Kono, J.; Ueda, K.; Nakajima, Y.; Sasa, S.; Inoue, M.

2003-01-01

We have studied intersubband transitions in InAs/AlSb quantum wells experimentally and theoretically. Experimentally, we performed polarization-resolved infrared absorption spectroscopy to measure intersubband absorption peak frequencies and linewidths as functions of temperature (from 4 K to room temperature) and quantum well width (from a few nm to 10 nm). To understand experimental results, we performed a self-consistent 8-band k-p band-structure calculation including spatial charge separation. Based on the calculated band structure, we developed a set of density matrix equations to compute TE and TM optical transitions self-consistently, including both interband and intersubband channels. This density matrix formalism is also ideal for the inclusion of various many-body effects, which are known to be important for intersubband transitions. Detailed comparison between experimental data and theoretical simulations is presented.
Pressure Induced Liquid-to-Liquid Transition in Zr-based Supercooled Melts and Pressure Quenched Glasses

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

Dmowski, W.; Gierlotka, S.; Wang, Z.

Through high-energy x-ray diffraction and atomic pair density function analysis we find that Zr-based metallic alloy, heated to the supercooled liquid state under hydrostatic pressure and then quenched to room temperature, exhibits a distinct glassy structure. The PDF indicates that the Zr-Zr distances in this glass are significantly reduced compared to those quenched without pressure. Annealing at the glass transition temperature at ambient pressure reverses structural changes and the initial glassy state is recovered. This result suggests that pressure causes a liquid-to-liquid phase transition in this metallic alloy supercooled melt. Such a pressure induced transition is known for covalent liquids,more » but has not been observed for metallic liquids. The High Pressure Quenched glasses are stable in ambient conditions after decompression.« less
The Structural Phase Transition in Deuterated Benzil, C 14D 10O 2

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

Goosens, D. J.; Welberry, T. R.; Hagen, Mark E

2006-01-01

Neutron inelastic scattering has been used to examine the structural phase transition in deuterated benzil C{sub 14}D{sub 10}O{sub 2}. The transition in benzil, in which the unit cell goes from a trigonal P3{sub 1}21 unit cell above T{sub c} to a cell doubled P2{sub 1} unit cell below T{sub c}, leads to the emergence of a Bragg peak at the M-point of the high temperature Brillouin zone. It has previously been suggested that the softening of a transverse optic phonon at the {lambda}-point leads to the triggering of an instability at the M-point causing the transition to occur. This suggestionmore » has been investigated by measuring the phonon spectrum at the M-point for a range of temperatures above T{sub c} and the phonon dispersion relation along the {lambda}-M direction just above T{sub c}. It is found that the transverse acoustic phonon at the M-point is of lower energy than the {lambda}-point optic mode and has a softening with temperature as T approaches T{sub c} from above that is much faster than that of the {lambda}-point optic mode. This behavior is inconsistent with the view that the {lambda}-point mode is responsible for triggering the phase transition. Rather the structural phase transition in benzil appears to be driven by a conventional soft TA mode at the M-point.« less
Structural phase transition in deuterated benzil C{sub 14}D{sub 10}O{sub 2}: Neutron inelastic scattering

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

Goossens, D. J.; Welberry, T. R.; Hagen, M. E.

2006-04-01

Neutron inelastic scattering has been used to examine the structural phase transition in deuterated benzil C{sub 14}D{sub 10}O{sub 2}. The transition in benzil, in which the unit cell goes from a trigonal P3{sub 1}21 unit cell above T{sub C} to a cell doubled P2{sub 1} unit cell below T{sub C}, leads to the emergence of a Bragg peak at the M-point of the high temperature Brillouin zone. It has previously been suggested that the softening of a transverse optic phonon at the {gamma}-point leads to the triggering of an instability at the M-point causing the transition to occur. This suggestionmore » has been investigated by measuring the phonon spectrum at the M-point for a range of temperatures above T{sub C} and the phonon dispersion relation along the {gamma}-M direction just above T{sub C}. It is found that the transverse acoustic phonon at the M-point is of lower energy than the {gamma}-point optic mode and has a softening with temperature as T approaches T{sub C} from above that is much faster than that of the {gamma}-point optic mode. This behavior is inconsistent with the view that the {gamma}-point mode is responsible for triggering the phase transition. Rather the structural phase transition in benzil appears to be driven by a conventional soft TA mode at the M-point.« less
Switchable vanadium dioxide (VO2) metamaterials fabricated from tungsten doped vanadia-based colloidal nanocrystals

NASA Astrophysics Data System (ADS)

Paik, Taejong; Hong, Sung-Hoon; Gordon, Thomas; Gaulding, Ashley; Kagan, Cherie; Murray, Christopher

2013-03-01

We report the fabrication of thermochromic VO2-based metamaterials using solution-processable colloidal nanocrystals. Vanadium-based nanoparticles are prepared through a non-hydrolytic reaction, resulting in stable colloidal dispersions in solution. Thermochromic nanocrystalline VO2 thin-films are prepared via rapid thermal annealing of colloidal nanoparticles coated on a variety of substrates. Nanostructured VO2 can be patterned over large areas by nanoimprint lithography. Precise control of tungsten (W) doping concentration in colloidal nanoparticles enables tuning of the phase transition temperature of the nanocrystalline VO2 thin-films. W-doped VO2 films display a sharp temperature dependent phase transition, similar to the undoped VO2 film, but at lower temperatures tunable with the doping level. By sequential coating of doped VO2 with different doping concentrations, we fabricate ?smart? multi-layered VO2 films displaying multiple phase transition temperatures within a single structure, allowing for dynamic modulation of the metal-dielectric layered structure. The optical properties programmed into the layered structure are switchable with temperature, which provides additional degrees of freedom to design tunable optical metamaterials. This work is supported by the US Office of Naval Research Multidisciplinary University Research Initiative (MURI) program grant number ONR-N00014-10-1-0942.
Probing structural transition and guest dynamics of hydroquinone clathrates by temperature-dependent terahertz time-domain spectroscopy.

PubMed

Lee, Eui Su; Han, Kyu Won; Yoon, Ji-Ho; Jeon, Tae-In

2011-01-13

The structural transition from hydroquinone clathrates to crystalline α-form hydroquinone was observed up to the range of 3 THz frequency as a function of temperatures. We found that all three hydroquinone clathrates, CO(2)-, CH(4)-, and CO(2)/CH(4)-loaded hydroquinone clathrates, transform into the α-form hydroquinone at around 102 ± 7 °C. The resonance peak of the CO(2)-loaded hydroquinone clathrate at 2.15 THz decreases with increasing temperature, indicating that CO(2) guest molecules are readily released from the host framework prior to the structural transformation. This reveals that the hydroquinone clathrates may transform into the stable α-form hydroquinone via the metastable form of guest-free clathrate, which depends on guest molecules enclathrated in the cages of the host frameworks. A strong resonance of the α-form hydroquinone at 1.18 THz gradually shifts to the low frequency with increasing temperature and shifts back to the high frequency with decreasing temperature.
Enhancing pairwise state-transition weights: A new weighting scheme in simulated tempering that can minimize transition time between a pair of conformational states

NASA Astrophysics Data System (ADS)

Qiao, Qin; Zhang, Hou-Dao; Huang, Xuhui

2016-04-01

Simulated tempering (ST) is a widely used enhancing sampling method for Molecular Dynamics simulations. As one expanded ensemble method, ST is a combination of canonical ensembles at different temperatures and the acceptance probability of cross-temperature transitions is determined by both the temperature difference and the weights of each temperature. One popular way to obtain the weights is to adopt the free energy of each canonical ensemble, which achieves uniform sampling among temperature space. However, this uniform distribution in temperature space may not be optimal since high temperatures do not always speed up the conformational transitions of interest, as anti-Arrhenius kinetics are prevalent in protein and RNA folding. Here, we propose a new method: Enhancing Pairwise State-transition Weights (EPSW), to obtain the optimal weights by minimizing the round-trip time for transitions among different metastable states at the temperature of interest in ST. The novelty of the EPSW algorithm lies in explicitly considering the kinetics of conformation transitions when optimizing the weights of different temperatures. We further demonstrate the power of EPSW in three different systems: a simple two-temperature model, a two-dimensional model for protein folding with anti-Arrhenius kinetics, and the alanine dipeptide. The results from these three systems showed that the new algorithm can substantially accelerate the transitions between conformational states of interest in the ST expanded ensemble and further facilitate the convergence of thermodynamics compared to the widely used free energy weights. We anticipate that this algorithm is particularly useful for studying functional conformational changes of biological systems where the initial and final states are often known from structural biology experiments.
Enhancing pairwise state-transition weights: A new weighting scheme in simulated tempering that can minimize transition time between a pair of conformational states

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

Qiao, Qin, E-mail: qqiao@ust.hk; Zhang, Hou-Dao; Huang, Xuhui, E-mail: xuhuihuang@ust.hk

2016-04-21

Simulated tempering (ST) is a widely used enhancing sampling method for Molecular Dynamics simulations. As one expanded ensemble method, ST is a combination of canonical ensembles at different temperatures and the acceptance probability of cross-temperature transitions is determined by both the temperature difference and the weights of each temperature. One popular way to obtain the weights is to adopt the free energy of each canonical ensemble, which achieves uniform sampling among temperature space. However, this uniform distribution in temperature space may not be optimal since high temperatures do not always speed up the conformational transitions of interest, as anti-Arrhenius kineticsmore » are prevalent in protein and RNA folding. Here, we propose a new method: Enhancing Pairwise State-transition Weights (EPSW), to obtain the optimal weights by minimizing the round-trip time for transitions among different metastable states at the temperature of interest in ST. The novelty of the EPSW algorithm lies in explicitly considering the kinetics of conformation transitions when optimizing the weights of different temperatures. We further demonstrate the power of EPSW in three different systems: a simple two-temperature model, a two-dimensional model for protein folding with anti-Arrhenius kinetics, and the alanine dipeptide. The results from these three systems showed that the new algorithm can substantially accelerate the transitions between conformational states of interest in the ST expanded ensemble and further facilitate the convergence of thermodynamics compared to the widely used free energy weights. We anticipate that this algorithm is particularly useful for studying functional conformational changes of biological systems where the initial and final states are often known from structural biology experiments.« less
Electronically conductive ceramics for high temperature oxidizing environments

DOEpatents

Kucera, G.H.; Smith, J.L.; Sim, J.W.

1983-11-10

This invention pertains to a high temperature, ceramic composition having electronic conductivity as measured by resistivity below about 500 ohm-cm, chemical stability particularly with respect to cathode conditions in a molten carbonate fuel cell, and composed of an alkali metal, transition metal oxide containing a dopant metal in the crystalline structure to replace a portion of the alkali metal or transition metal.
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.
Ambiguous Role of Growth-Induced Defects on the Semiconductor-to-Metal Characteristics in Epitaxial VO2/TiO2 Thin Films.

PubMed

Mihailescu, Cristian N; Symeou, Elli; Svoukis, Efthymios; Negrea, Raluca F; Ghica, Corneliu; Teodorescu, Valentin; Tanase, Liviu C; Negrila, Catalin; Giapintzakis, John

2018-04-25

Controlling the semiconductor-to-metal transition temperature in epitaxial VO 2 thin films remains an unresolved question both at the fundamental as well as the application level. Within the scope of this work, the effects of growth temperature on the structure, chemical composition, interface coherency and electrical characteristics of rutile VO 2 epitaxial thin films grown on TiO 2 substrates are investigated. It is hereby deduced that the transition temperature is lower than the bulk value of 340 K. However, it is found to approach this value as a function of increased growth temperature even though it is accompanied by a contraction along the V 4+ -V 4+ bond direction, the crystallographic c-axis lattice parameter. Additionally, it is demonstrated that films grown at low substrate temperatures exhibit a relaxed state and a strongly reduced transition temperature. It is suggested that, besides thermal and epitaxial strain, growth-induced defects may strongly affect the electronic phase transition. The results of this work reveal the difficulty in extracting the intrinsic material response to strain, when the exact contribution of all strain sources cannot be effectively determined. The findings also bear implications on the limitations in obtaining the recently predicted novel semi-Dirac point phase in VO 2 /TiO 2 multilayer structures.
Experimental nanocalorimetry of protonated and deprotonated water clusters

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

Boulon, Julien; Braud, Isabelle; Zamith, Sébastien

2014-04-28

An experimental nanocalorimetric study of mass selected protonated (H{sub 2}O){sub n}H{sup +} and deprotonated (H{sub 2}O){sub n−1}OH{sup −} water clusters is reported in the size range n = 20–118. Water cluster's heat capacities exhibit a change of slope at size dependent temperatures varying from 90 to 140 K, which is ascribed to phase or structural transition. For both anionic and cationic species, these transition temperatures strongly vary at small sizes, with higher amplitude for protonated than for deprotonated clusters, and change more smoothly above roughly n ≈ 35. There is a correlation between bonding energies and transition temperatures, which ismore » split in two components for protonated clusters while only one component is observed for deprotonated clusters. These features are tentatively interpreted in terms of structural properties of water clusters.« less
Low-temperature phase transitions in a soluble oligoacene and their effect on device performance and stability

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

Ward, J. W.; Goetz, K. P.; Obaid, A.

The use of organic semiconductors in high-performance organic field-effect transistors requires a thorough understanding of the effects that processing conditions, thermal, and bias-stress history have on device operation. Here, we evaluate the temperature dependence of the electrical properties of transistors fabricated with 2,8-difluoro-5,11-bis(triethylsilylethynyl)anthradithiophene, a material that has attracted much attention recently due to its exceptional electrical properties. We have discovered a phase transition at T = 205 K and discuss its implications on device performance and stability. We examined the impact of this low-temperature phase transition on the thermodynamic, electrical, and structural properties of both single crystals and thin films of this material.more » Our results show that while the changes to the crystal structure are reversible, the induced thermal stress yields irreversible degradation of the devices.« 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.
Navigating ligand protein binding free energy landscapes: universality and diversity of protein folding and molecular recognition mechanisms

NASA Astrophysics Data System (ADS)

Verkhivker, Gennady M.; Rejto, Paul A.; Bouzida, Djamal; Arthurs, Sandra; Colson, Anthony B.; Freer, Stephan T.; Gehlhaar, Daniel K.; Larson, Veda; Luty, Brock A.; Marrone, Tami; Rose, Peter W.

2001-03-01

Thermodynamic and kinetic aspects of ligand-protein binding are studied for the methotrexate-dihydrofolate reductase system from the binding free energy profile constructed as a function of the order parameter. Thermodynamic stability of the native complex and a cooperative transition to the unique native structure suggest the nucleation kinetic mechanism at the equilibrium transition temperature. Structural properties of the transition state ensemble and the ensemble of nucleation conformations are determined by kinetic simulations of the transmission coefficient and ligand-protein association pathways. Structural analysis of the transition states and the nucleation conformations reconciles different views on the nucleation mechanism in protein folding.
Power and temperature dependent photoluminescence investigation of the linear polarization at normal and inverted interface transitions in InP/InAlAs and InGaAsP/InAlAs QW structures

NASA Astrophysics Data System (ADS)

Esmaielpour, Hamidreza; Whiteside, Vincent R.; Hirst, Louise C.; Forbes, David V.; Walters, Robert J.; Sellers, Ian R.

We present an investigation of the interface effects for InGaAsP/InAlAs QW and InP/InAlAs QW structures capped with an InP layer. Continuous wave photoluminescence (PL) spectroscopy of these samples at 4 K shows features associated with the interfaces of an InAlAs layer grown on an InP layer (normal interface) and an InP layer grown on an InAlAs material (inverted interface). Power dependent PL of the InGaAsP QW indicates that there are two features related to the inverted interface, whereby the linear polarization of one increases and for the other decreases. In addition, a temperature dependent study of this sample shows that as the temperature increases: the linear polarization for both features decreases; at room temperature, there is negligible polarization effect. A power dependent PL study of the InP QW structure shows both normal and inverted interface transitions have opposing trends in linear polarization. Notably, the temperature dependent PL investigation displays a reduction of polarization degree for the inverted interface: as expected; while an increase of polarization for the normal interface was observed. In addition, power and temperature dependence of peak energy of the interface transitions for both samples will be presented.

Porous silicon-VO{sub 2} based hybrids as possible optical temperature sensor: Wavelength-dependent optical switching from visible to near-infrared range

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

Antunez, E. E.; Salazar-Kuri, U.; Estevez, J. O.

Morphological properties of thermochromic VO{sub 2}—porous silicon based hybrids reveal the growth of well-crystalized nanometer-scale features of VO{sub 2} as compared with typical submicron granular structure obtained in thin films deposited on flat substrates. Structural characterization performed as a function of temperature via grazing incidence X-ray diffraction and micro-Raman demonstrate reversible semiconductor-metal transition of the hybrid, changing from a low-temperature monoclinic VO{sub 2}(M) to a high-temperature tetragonal rutile VO{sub 2}(R) crystalline structure, coupled with a decrease in phase transition temperature. Effective optical response studied in terms of red/blue shift of the reflectance spectra results in a wavelength-dependent optical switching withmore » temperature. As compared to VO{sub 2} film over crystalline silicon substrate, the hybrid structure is found to demonstrate up to 3-fold increase in the change of reflectivity with temperature, an enlarged hysteresis loop and a wider operational window for its potential application as an optical temperature sensor. Such silicon based hybrids represent an exciting class of functional materials to display thermally triggered optical switching culminated by the characteristics of each of the constituent blocks as well as device compatibility with standard integrated circuit technology.« less
Effects of the bond polarity on the structural and dynamical properties of silica-like liquids

NASA Astrophysics Data System (ADS)

Pafong Sanjon, E.; Drossel, B.; Vogel, M.

2018-03-01

Silica is a network-forming liquid that shares many properties with water due to its tetrahedral structure. It undergoes a transition from a fragile to a strong liquid as the temperature is decreased, which is accompanied by a structural change to lower density and higher tetrahedral order. In order to disentangle the effects of Coulomb and van der Waals interactions on the structure and dynamics of liquid silica, we modify the bond polarity by changing the partial charges assigned to each atom. Using molecular dynamics simulations, we show that density, tetrahedral order, and structural relaxation times decrease when reducing bond polarity. Moreover, we find that the density maximum and the fragile-to-strong transition move to lower temperatures until they eventually vanish when the partial charges are decreased below approximately 75% of their regular value. Irrespective of whether strong or fragile behavior exists, structural relaxation is governed by hopping motion at sufficiently low temperatures. As long as there is a strong regime, the energy barrier associated with strong dynamics decreases with decreasing partial charges, but the dependence on the bond polarity differs from that of the activation energy in the Arrhenius regime at high temperatures. We show that the fragile-to-strong transition is associated with structural changes occurring between the first and second coordination shells that lead to a decrease in density and an increase in tetrahedral order. In particular, independent of the value of the partial charges, the distribution of the local structures is the same at this dynamic crossover, but we find no evidence that the effect occurs upon crossing the Widom line. In the fragile regime at intermediate temperatures, the relaxation times are well described by a previously proposed model which decomposes the apparent activation energy into a constant single-particle contribution and a temperature-dependent collective contribution. However, our results for silica-like melts do not obey several common relations of the model parameters reported for molecular glass formers.
Non percolative nature of the metal-insulator transition and persistence of local Jahn-Teller distortions in the rhombohedral regime of La 1-xCa xMnO 3

DOE PAGES

Shatnawi, Mouath; Bozin, Emil S.; Mitchell, J. F.; ...

2016-04-25

Evolution of the average and local crystal structure of Ca-doped LaMnO 3 has been studied across the metal to insulator (MI) and the orthorhombic to rhombohedral (OR) structural phase transitions over a broad temperature range for two Ca concentrations (x = 0.18,0.22). Combined Rietveld and high real space resolution atomic pair distribution function (PDF) analysis of neutron total scattering data was carried out with aims of exploring the possibility of nanoscale phase separation (PS) in relation to MI transition, and charting the evolution of local Jahn-Teller (JT) distortion of MnO 6 octahedra across the OR transition at T S~720 K.more » The study utilized explicit two-phase PDF structural modeling, revealing that away from T MI there is no evidence for nanoscale phase coexistence. The local JT distortions disappear abruptly upon crossing into the metallic regime both with doping and temperature, with only a small temperature-independent signature of quenched disorder being observable at low temperature as compared to CaMnO 3. The results hence do not support the percolative scenario for the MI transition in La 1–xCa xMnO 3 based on PS, and question its ubiquity in the manganites. In contrast to LaMnO 3 that exhibits long-range orbital correlations and sizable octahedral distortions at low temperature, the doped samples with compositions straddling the MI boundary exhibit correlations (in the insulating regime) limited to only ~1 nm with observably smaller distortions. In the x = 0.22 sample local JT distortions are found to persist across the OR transition and deep into the R phase (up to ~1050 K), where they are crystallographically prohibited. As a result, their magnitude and subnanometer spatial extent remain unchanged.« less
Role of entropy and structural parameters in the spin-state transition of LaCoO3

NASA Astrophysics Data System (ADS)

Chakrabarti, Bismayan; Birol, Turan; Haule, Kristjan

2017-11-01

The spin-state transition in LaCoO3 has eluded description for decades despite concerted theoretical and experimental effort. In this study, we approach this problem using fully charge self-consistent density functional theory + embedded dynamical mean field theory (DFT+DMFT). We show from first principles that LaCoO3 cannot be described by a single, pure spin state at any temperature. Instead, we observe a gradual change in the population of higher-spin multiplets with increasing temperature, with the high-spin multiplets being excited at the onset of the spin-state transition followed by the intermediate-spin multiplets being excited at the metal-insulator-transition temperature. We explicitly elucidate the critical role of lattice expansion and oxygen octahedral rotations in the spin-state transition. We also reproduce, from first principles, that the spin-state transition and the metal-insulator transition in LaCoO3 occur at different temperature scales. In addition, our results shed light on the importance of electronic entropy in driving the spin-state transition, which has so far been ignored in all first-principles studies of this material.
Correlation of Critical Temperatures and Electrical Properties in Titanium Films

NASA Astrophysics Data System (ADS)

Gandini, C.; Lacquaniti, V.; Monticone, E.; Portesi, C.; Rajteri, M.; Rastello, M. L.; Pasca, E.; Ventura, G.

Recently transition-edge sensors (TES) have obtained an increasing interest as light detectors due to their high energy resolution and broadband response. Titanium (Ti), with transition temperature up to 0.5 K, is among the suitable materials for TES application. In this work we investigate Ti films obtained from two materials of different purity deposited by e-gun on silicon nitride. Films with different thickness and deposition substrate temperature have been measured. Critical temperatures, electrical resistivities and structural properties obtained from x-ray are related to each other.
Exploring the high-pressure behavior of the three known polymorphs of BiPO{sub 4}: Discovery of a new polymorph

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

Errandonea, D., E-mail: daniel.errandonea@uv.es; García-Domene, B.; Gomis, O.

We have studied the structural behavior of bismuth phosphate under compression. We performed x-ray powder diffraction measurements up to 31.5 GPa and ab initio calculations. Experiments were carried out on different polymorphs: trigonal (phase I) and monoclinic (phases II and III). Phases I and III, at low pressure (P < 0.2–0.8 GPa), transform into phase II, which has a monazite-type structure. At room temperature, this polymorph is stable up to 31.5 GPa. Calculations support these findings and predict the occurrence of an additional transition from the monoclinic monazite-type to a tetragonal scheelite-type structure (phase IV). This transition was experimentally found after the simultaneous applicationmore » of pressure (28 GPa) and temperature (1500 K), suggesting that at room temperature the transition might by hindered by kinetic barriers. Calculations also predict an additional phase transition at 52 GPa, which exceeds the maximum pressure achieved in the experiments. This transition is from phase IV to an orthorhombic barite-type structure (phase V). We also studied the axial and bulk compressibility of BiPO{sub 4}. Room-temperature pressure-volume equations of state are reported. BiPO{sub 4} was found to be more compressible than isomorphic rare-earth phosphates. The discovered phase IV was determined to be the less compressible polymorph of BiPO{sub 4}. On the other hand, the theoretically predicted phase V has a bulk modulus comparable with that of monazite-type BiPO{sub 4}. Finally, the isothermal compressibility tensor for the monazite-type structure is reported at 2.4 GPa showing that the direction of maximum compressibility is in the (0 1 0) plane at approximately 15° (21°) to the a axis for the case of our experimental (theoretical) study.« less
Effect of drying methods of microencapsulated Lactobacillus acidophilus and Lactococcus lactis ssp. cremoris on secondary protein structure and glass transition temperature as studied by Fourier transform infrared and differential scanning calorimetry.

PubMed

Dianawati, Dianawati; Mishra, Vijay; Shah, Nagendra P

2013-03-01

Protective mechanisms of casein-based microcapsules containing mannitol on Lactobacillus acidophilus and Lactococcus lactis ssp. cremoris, changes in their secondary protein structures, and glass transition of the microcapsules were studied after spray- or freeze-drying and after 10 wk of storage in aluminum foil pouches containing different desiccants (NaOH, LiCl, or silica gel) at 25°C. An in situ Fourier transform infrared analysis was carried out to recognize any changes in fatty acids (FA) of bacterial cell envelopes, interaction between polar site of cell envelopes and microcapsules, and alteration of their secondary protein structures. Differential scanning calorimetry was used to determine glass transition of microcapsules based on glass transition temperature (T(g)) values. Hierarchical cluster analysis based on functional groups of cell envelopes and secondary protein structures was also carried out to classify the microencapsulated bacteria due to the effects of spray- or freeze-drying and storage for 10 wk. The results showed that drying process did not affect FA and secondary protein structures of bacteria; however, those structures were affected during storage depending upon the type of desiccant used. Interaction between exterior of bacterial cell envelopes and microencapsulant occurred after spray- or freeze-drying; however, these structures were maintained after storage in foil pouch containing sodium hydroxide. Method of drying and type of desiccants influenced the level of similarities of microencapsulated bacteria. Desiccants and method of drying affected glass transition, yet no T(g) ≤25°C was detected. This study demonstrated that the changes in FA and secondary structures of the microencapsulated bacteria still occurred during storage at T(g) above room temperature, indicating that the glassy state did not completely prevent chemical activities. Copyright © 2013 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.
Phase transition behaviors of the supported DPPC bilayer investigated by sum frequency generation (SFG) vibrational spectroscopy and atomic force microscopy (AFM).

PubMed

Wu, Heng-Liang; Tong, Yujin; Peng, Qiling; Li, Na; Ye, Shen

2016-01-21

The phase transition behaviors of a supported bilayer of dipalmitoylphosphatidyl-choline (DPPC) have been systematically evaluated by in situ sum frequency generation (SFG) vibrational spectroscopy and atomic force microscopy (AFM). By using an asymmetric bilayer composed of per-deuterated and per-protonated monolayers, i.e., DPPC-d75/DPPC and a symmetric bilayer of DPPC/DPPC, we were able to probe the molecular structural changes during the phase transition process of the lipid bilayer by SFG spectroscopy. It was found that the DPPC bilayer is sequentially melted from the top (adjacent to the solution) to bottom leaflet (adjacent to the substrate) over a wide temperature range. The conformational ordering of the supported bilayer does not decrease (even slightly increases) during the phase transition process. The conformational defects in the bilayer can be removed after the complete melting process. The phase transition enthalpy for the bottom leaflet was found to be approximately three times greater than that for the top leaflet, indicating a strong interaction of the lipids with the substrate. The present SFG and AFM observations revealed similar temperature dependent profiles. Based on these results, the temperature-induced structural changes in the supported lipid bilayer during its phase transition process are discussed in comparison with previous studies.
LaCu6-xAgx : A promising host of an elastic quantum critical point

NASA Astrophysics Data System (ADS)

Poudel, L.; Cruz, C. de la; Koehler, M. R.; McGuire, M. A.; Keppens, V.; Mandrus, D.; Christianson, A. D.

2018-05-01

Structural properties of LaCu6-xAgx have been investigated using neutron and x-ray diffraction, and resonant ultrasound spectroscopy (RUS) measurements. Diffraction measurements indicate a continuous structural transition from orthorhombic (Pnma) to monoclinic (P21 / c) structure. RUS measurements show softening of natural frequencies at the structural transition, consistent with the elastic nature of the structural ground state. The structural transition temperatures in LaCu6-xAgx decrease with Ag composition until the monoclinic phase is completely suppressed at xc = 0.225 . All of the evidence is consistent with the presence of an elastic quantum critical point in LaCu6-xAgx .
LaCu 6-xAg x: A promising host of an elastic quantum critical point

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

Poudel, Lekh; Dela Cruz, Clarina R.; Koehler, Michael R.

Structural properties of LaCu 6-xAg x have been investigated using neutron and x-ray diffraction, and resonant ultrasound spectroscopy (RUS) measurements. Diffraction measurements indicate a continuous structural transition from orthorhombic (Pnma) to monoclinic (P2₁/C) structure. RUS measurements show softening of natural frequencies at the structural transition, consistent with the elastic nature of the structural ground state. The structural transition temperatures in LaCu 6-xAg x decrease with Ag composition until the monoclinic phase is completely suppressed at x c=0.225. All of the evidence is consistent with the presence of an elastic quantum critical point in LaCu 6-xAg x.
Origin of phase transition in VO2

NASA Astrophysics Data System (ADS)

Basu, Raktima; Sardar, Manas; Dhara, Sandip

2018-04-01

Vanadium dioxide (VO2) exhibits a reversible first-order metal to insulator transition (MIT) along with a structural phase transition (SPT) from monoclinic M1 to rutile tetragonal R via another two intermediate phases of monoclinic M2 and triclinic T at a technologically important temperature of 340K. In the present work, besides synthesizing M1 phase of VO2, we also stabilized M2 and T phases at room temperature by introducing native defects in the system and observed an increase in transition temperature with increase in native defects. Raman spectroscopic measurements were carried out to confirm the pure VO2 phases. Since the MIT is accompanied by SPT in these systems, the origin of the phase transition is still under debate. The controversy between MIT and SPT, whether electron-phonon coupling or strong electron-electron correlation triggers the phase transition in VO2 is also resolved by examining the presence of intermediate phase M2 during phase transition.
Thermotropic phase transitions in Pb{sub 1−x}Sr{sub x}(Al{sub 1/3}Nb{sub 2/3}){sub 0.1}(Zr{sub 0.52}Ti{sub 0.48}){sub 0.9}O{sub 3} ceramics: Temperature dependent dielectric permittivity and Raman scattering

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

Li, C. Q.; Peng, L.; Jiang, K.

2015-06-15

The phase transitions of Pb{sub 1−x}Sr{sub x}(Al{sub 1/3}Nb{sub 2/3}){sub 0.1}(Zr{sub 0.52}Ti{sub 0.48}){sub 0.9}O{sub 3} (Sr-modified PAN-PZT) ceramics with Sr compositions of x = 2%, 5%, 10% and 15% have been investigated using X-ray diffraction (XRD), temperature dependent dielectric permittivity and Raman scattering. The XRD analysis show that the phase transition occurs between Sr composition of 5% and 10%. Based on the broad dielectric peaks at 100 Hz, the diffused phase transition from tetragonal (T) to cubic (C) structure shifts to lower temperature with increasing Sr composition. The dramatic changes of wavenumber and full width at half-maximum (FWHM) for E(TO{sub 4})′more » softing mode can be observed at morphotropic phase boundary (MPB). Moreover, the MPB characteristic shows a wider and lower trend of temperature region with increasing Sr composition. It could be ascribed to the diminishment of the energy barrier and increment of A-cation entropy. Therefore, the Sr-modified PAN-PZT ceramics unambiguously undergo two successive structural transitions (rhombohedral-tetragonal-cubic phase) with temperature from 80 to 750 K. Correspondingly, the phase diagram of Sr-modified PAN-PZT ceramics can be well depicted.« less
Superconductivity versus structural phase transition in the closely related Bi 2Rh 3.5S 2 and Bi 2Rh 3S 2

DOE PAGES

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

2015-05-19

Single crystals of Bi 2Rh 3S 2 and Bi 2Rh 3.5S 2 were synthesized by solution growth, and the crystal structures and thermodynamic and transport properties of both compounds were studied. In the case of Bi 2Rh 3S 2, a structural first-order transition at around 165 K is identified by single-crystal diffraction experiments, with clear signatures visible in resistivity, magnetization, and specific heat data. No superconducting transition for Bi 2Rh 3S 2 was observed down to 0.5 K. In contrast, no structural phase transition at high temperature was observed for Bi 2Rh 3.5S 2; however, bulk superconductivity with a criticalmore » temperature, T c ≈ 1.7 K, was observed. The Sommerfeld coefficient γ and the Debye temperature (Θ D) were found to be 9.41 mJ mol –1K –2 and 209 K, respectively, for Bi 2Rh 3S 2, and 22 mJ mol –1K –2 and 196 K, respectively, for Bi 2Rh 3.5S 2. As a result, the study of the specific heat in the superconducting state of Bi 2Rh 3.5S 2 suggests that Bi 2Rh 3.5S 2 is a weakly coupled, BCS superconductor.« less
Magnetic properties and structural transitions of fluorite-related rare earth osmates Ln3OsO7 (Ln=Pr, Tb)

NASA Astrophysics Data System (ADS)

Hinatsu, Yukio; Doi, Yoshihiro

2013-02-01

Ternary rare-earth osmates Ln3OsO7 (Ln=Pr, Tb) have been prepared. They crystallize in an ortho-rhombic superstructure of cubic fluorite with space group Cmcm. Both of these compounds undergo a structural phase transition at 130 K (Ln=Pr) and 580 K (Ln=Tb). These compounds show complex magnetic behavior at low temperatures. Pr3OsO7 exhibits magnetic transitions at 8 and 73 K, and Tb3OsO7 magnetically orders at 8 and 60 K. The Os moments become one-dimensionally ordered, and when the temperature is furthermore decreased, it provokes the ordering in the Ln3+ sublattice that simultaneously becomes three-dimensionally ordered with the Os sublattice.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Dmowski, W.; Gierlotka, S.; Wang, Z.

Through high-energy x-ray diffraction and atomic pair density function analysis we find that Zr-based metallic alloy, heated to the supercooled liquid state under hydrostatic pressure and then quenched to room temperature, exhibits a distinct glassy structure. The PDF indicates that the Zr-Zr distances in this glass are significantly reduced compared to those quenched without pressure. Annealing at the glass transition temperature at ambient pressure reverses structural changes and the initial glassy state is recovered. This result suggests that pressure causes a liquid-to-liquid phase transition in this metallic alloy supercooled melt. Such a pressure induced transition is known for covalent liquids,more » but has not been observed for metallic liquids. The High Pressure Quenched glasses are stable in ambient conditions after decompression.« less
Calorimetric and Neutron Scattering Studies on Glass Transitions and Ionic Diffusions in Imidazolium-based Ionic Liquids

NASA Astrophysics Data System (ADS)

Yamamuro, O.; Kofu, M.

2017-05-01

Glass transition is one of the central research issues of ionic liquids (ILs). In particular, the most typical ILs, imidazolium-basedones (ImILs) are readily supercooled and exhibit glass transitions below room temperature. We have measured the heat capacities of several ImILs, encoded as CnmimX (n: alkyl carbon number, n = 2-8, X: anion, X = Cl, I, FeCl4, TFSI) using an adiabatic calorimeter. We found that most of ImILs exhibit glass transitions with large Cp jumps in a temperature range between 170 K and 230 K. The large Cp jumps reflect that these ILs are fragile liquids that exhibit large structural change depending on temperature near the glass transition temperature T g. It is also revealed that T g does not depend much on n but on the anion radius. We have investigated the dynamics of CnmimX (n = 2-8, X = Cl, NO3, PF6, TF, FSI, TFSI) by means of a quasielastic neutron scattering (QENS) technique. It was clarified that the ionic diffusion is directly associated with the viscosity and glass transition. The activation energy ΔE a of the ionic diffusion increases with decreasing anion size but remains almost unchanged with n as found for T g. These systematic change of T g and ΔE a can be explained well by taking account the nano-domain structure which is the most characteristic feature of ImILs.
Unusual structural phase transition in [N(C2H5)4][N(CH3)4][ZnBr4

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

PubMed

Cañadillas-Delgado, Laura; Fabelo, Oscar; Rodríguez-Velamazán, J Alberto; Lemée-Cailleau, Marie-Hélène; Mason, Sax A; Pardo, Emilio; Lloret, Francesc; Zhao, Jiong-Peng; Bu, Xian-He; Simonet, Virginie; Colin, Claire V; Rodríguez-Carvajal, Juan

2012-12-05

Neutron diffraction studies have been carried out to shed light on the unprecedented order-disorder phase transition (ca. 155 K) observed in the mixed-valence iron(II)-iron(III) formate framework compound [NH(2)(CH(3))(2)](n)[Fe(III)Fe(II)(HCOO)(6)](n). The crystal structure at 220 K was first determined from Laue diffraction data, then a second refinement at 175 K and the crystal structure determination in the low temperature phase at 45 K were done with data from the monochromatic high resolution single crystal diffractometer D19. The 45 K nuclear structure reveals that the phase transition is associated with the order-disorder of the dimethylammonium counterion that is weakly anchored in the cavities of the [Fe(III)Fe(II)(HCOO)(6)](n) framework. In the low-temperature phase, a change in space group from P31c to R3c occurs, involving a tripling of the c-axis due to the ordering of the dimethylammonium counterion. The occurrence of this nuclear phase transition is associated with an electric transition, from paraelectric to antiferroelectric. A combination of powder and single crystal neutron diffraction measurements below the magnetic order transition (ca. 37 K) has been used to determine unequivocally the magnetic structure of this Néel N-Type ferrimagnet, proving that the ferrimagnetic behavior is due to a noncompensation of the different Fe(II) and Fe(III) magnetic moments.
Blue phase liquid crystal phase transition for cyano compound chiral nematic liquid crystal mixtures with three two-ring core structures and chiral dopant concentrations

NASA Astrophysics Data System (ADS)

Shin, Jaesun; Kim, Beomjong; Jung, Wansu; Fahad, Mateen; Park, SangJin; Hong, Sung-Kyu

2017-05-01

Blue phase (BP) temperature range of a chiral nematic liquid crystal (LC) mixture is dependent upon the host nematic LC chemical structure and chiral dopant concentration. In this study, we investigated BP phase transition behaviour and helical twisting power (HTP) using three chiral dopant concentrations of cyano compound chiral nematic LC mixtures incorporating three two-ring core structures in the host nematic LCs. The effect of the host nematic LC core structure, HTP and chiral dopant concentrations were considered on BP temperature ranges, for two types of complete BPI and BPII without isotropic phase (Iso) and two types of coexistence state of BPI+Iso and BPII+Iso.
Thermally induced structural transitions in cotton fiber revealed by a finite mixture model of fiber tenacity distribution

USDA-ARS?s Scientific Manuscript database

Much processing of cotton fibrous materials accompanies heat treatments. Despite their critical influence on the properties of the material, the structural responses of cotton fiber to elevated temperatures remain uncertain. This study demonstrated that modeling the temperature dependence of the fib...

Effect of storage and drying temperature on the gelation behavior and structural characteristics of sericin.

PubMed

Jo, Yoon Nam; Park, Byung-Dae; Um, In Chul

2015-11-01

Owing to unique properties, including the wound healing effect, sericin gel and films have attracted significant attention in the biomedical and cosmetic fields. The structural characteristics and properties of sericin gels and films are especially important owing to their effect on the performance of sericin in biomedical and cosmetic applications. In the present study, the effect of temperature on the gelation behavior, gel disruption, and sol-gel transition of sericin was examined using rheometry. In addition, the effect of the drying temperature on the structural characteristics of the sericin film was determined via Fourier transform infrared (FTIR) spectroscopy. The strength of the sericin gel increased and the gelation process was prolonged with decreasing storage temperatures. FTIR and differential scanning calorimetry (DSC) results also revealed that the crystallinity and the thermal decomposition temperature of the sericin film increased with decreasing drying temperature. The sericin gels were disrupted at a storage time of 40min when they were stored at temperatures higher than 50°C, and the corresponding gel strength decreased with increasing temperature. Furthermore, the thermo-reversible nature of gel-sol transition of sericin was confirmed by rheological and FTIR measurements. Copyright © 2015 Elsevier B.V. All rights reserved.
Low temperature structural and transport studies of La{sub 0.175}Pr{sub 0.45}Ca{sub 0.375}MnO{sub 3-δ}

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

Sharma, Shivani; Shahee, Aga; Singh, Kiran

2016-05-23

The temperature (T) dependent x-ray diffraction (XRD) and resistivity measurements of La{sub 0.175}Pr{sub 0.45}Ca{sub 0.375}MnO{sub 3-δ} (LPCMO) have been performed down to 2 K to understand the structural and transport properties. From room temperature down to 220 K, LPCMO exists in orthorhombic phase with Pnma structure and at T~220 K, it transforms to charge ordered (CO) monoclinic phase with P2{sub 1}/m structure and remains as it is down to 2 K. The CO phase is evident from the occurrence of weak but well defined superlattice peaks in the XRD pattern. This structural transformation is of first order in nature asmore » evident from the phase coexistence across the transition region. These results thus clearly illustrate that LPCMO undergoes a first order structural phase transition from charge disordered orthorhombic phase to CO monoclinic phase at ~220 K, consistent with temperature dependent resistivity results. Our structural analysis of T dependent XRD data using Rietveld refinement infers that below 220 K, LPCMO forms commensurate CO monoclinic P2{sub 1}/m structure with four times structural modulation.« less
Urea-temperature phase diagrams capture the thermodynamics of denatured state expansion that accompany protein unfolding.

PubMed

Tischer, Alexander; Auton, Matthew

2013-09-01

We have analyzed the thermodynamic properties of the von Willebrand factor (VWF) A3 domain using urea-induced unfolding at variable temperature and thermal unfolding at variable urea concentrations to generate a phase diagram that quantitatively describes the equilibrium between native and denatured states. From this analysis, we were able to determine consistent thermodynamic parameters with various spectroscopic and calorimetric methods that define the urea-temperature parameter plane from cold denaturation to heat denaturation. Urea and thermal denaturation are experimentally reversible and independent of the thermal scan rate indicating that all transitions are at equilibrium and the van't Hoff and calorimetric enthalpies obtained from analysis of individual thermal transitions are equivalent demonstrating two-state character. Global analysis of the urea-temperature phase diagram results in a significantly higher enthalpy of unfolding than obtained from analysis of individual thermal transitions and significant cross correlations describing the urea dependence of ΔH0 and ΔCP0 that define a complex temperature dependence of the m-value. Circular dichroism (CD) spectroscopy illustrates a large increase in secondary structure content of the urea-denatured state as temperature increases and a loss of secondary structure in the thermally denatured state upon addition of urea. These structural changes in the denatured ensemble make up ∼40% of the total ellipticity change indicating a highly compact thermally denatured state. The difference between the thermodynamic parameters obtained from phase diagram analysis and those obtained from analysis of individual thermal transitions illustrates that phase diagrams capture both contributions to unfolding and denatured state expansion and by comparison are able to decipher these contributions. © 2013 The Protein Society.
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.
Synchrotron radiation topography studies of the phase transition in LaGaO 3 crystals

NASA Astrophysics Data System (ADS)

Yao, G.-D.; Dudley, M.; Wang, Y.; Liu, X.; Liebermann, R. C.

1991-05-01

An investigation of the orthorhombic to rhombohedral phase transformation occurring at 145°C in lanthanum gallate has been conducted using white beam synchrotron X-ray topography (WBSXRT). The existence of the first order transition was confirmed by differential thermal analysis and X-ray diffractometer powder analysis. Subsequent to this, synchrotron white beam Laue patterns were recorded in situ as a function of temperature, during the transition. Before the transition point was reached, (112) orth type reflection twinning was found to be dominant although a small amount of (110) orth type twinning was also observed in the same crystal. Beyond the transition point, not only did the structural change become evident but also reflection twinning on the (110) rhom planes was observed. The scale of this twinning became finer as the temperature was increased beyond the transition temperature. The twinning observed in both the low and high temperature phases gives rise to deformation of the (011) rhom surface plane which creates problems for the potential use of this material as a substrate for growing high Tc superconducting epitaxial layers.
Electroforming and Switching in Oxides of Transition Metals: The Role of Metal Insulator Transition in the Switching Mechanism

NASA Astrophysics Data System (ADS)

Chudnovskii, F. A.; Odynets, L. L.; Pergament, A. L.; Stefanovich, G. B.

1996-02-01

Electroforming and switching effects in sandwich structures based on anodic films of transition metal oxides (V, Nb, Ti, Fe, Ta, W, Zr, Hf, Mo) have been studied. After being electroformed, some materials exhibited current-controlled negative resistance with S-shapedV-Icharacteristics. For V, Fe, Ti, and Nb oxides, the temperature dependences of the threshold voltage have been measured. As the temperature increased,Vthdecreased to zero at a critical temperatureT0, which depended on the film material. Comparison of theT0values with the temperatures of metal-insulator phase transition for some compounds (Tt= 120 K for Fe3O4, 340 K for VO2, ∼500 K for Ti2O3, and 1070 K for NbO2) showed that switching was related to the transition in the applied electric field. Channels consisting of the above-mentioned lower oxides were formed in the initial anodic films during the electroforming. The possibility of formation of these oxides with a metal-insulator transition was confirmed by thermodynamic calculations.
Temperature range of the liquid-glass transition

NASA Astrophysics Data System (ADS)

Sanditov, D. S.; Darmaev, M. V.; Sanditov, B. D.

2016-02-01

It has been shown that the currently used method for calculating the temperature range of δ T g in the glass transition equation qτ g = δ T g as the difference δ T g = ( T 12- T 13) results in overestimated values, which is explained by the assumption of a constant activation energy of glass transition in deriving the calculation equation ( T 12 and T 13 are the temperatures corresponding to the logarithmic viscosity values of logη = 12 and logη = 13). The methods for the evaluation of δ T g using the Williams-Landel-Ferry equation and the model of delocalized atoms are considered, the results of which are in satisfactory agreement with the product qτ g ( q is the cooling rate of the melt and τ g is the structural relaxation time at the glass transition temperature). The calculation of τ g for inorganic glasses and amorphous organic polymers is proposed.
Raman Scattering Study of the Soft Phonon Mode in the Hexagonal Ferroelectric Crystal KNiCl 3

NASA Astrophysics Data System (ADS)

Machida, Ken-ichi; Kato, Tetsuya; Chao, Peng; Iio, Katsunori

1997-10-01

Raman spectra of some phonon modes of the hexagonal ferroelectriccrystal KNiCl3are obtained in the temperature range between 290 K and 590 K, which includes the structural phase transition point T2(=561 K) at which previous measurements of dielectric constant and spontaneouspolarization as a function of temperature had shown that KNiCl3 undergoes a transition between polar phases II and III. An optical birefringence measurement carried outas a complement to the present Raman scattering revealed that this transition is of second order. Towards this transition point, the totally symmetric phonon mode with the lowest frequency observed in the room-temperature phasewas found to soften with increasing temperature.The present results provide new information on the phase-transitionmechanism and the space groups of thehigher (II)- and lower (III)-symmetric phases around T2.
Local structural effects in Sr 3NiRhO 6 across magnetic transitions

DOE PAGES

Singh, Navneet; Khalid, S.; Bindu, R.

2016-04-06

Here, we investigate the temperature dependence of the structural parameters of quasi-one-dimensional Sr 3NiRhO 6 across the region of magnetic phase transitions using Ni K-edge and Sr K-edge x-ray absorption spectroscopy (XAS). The features in the x-ray absorption near-edge region are identified using multiple scattering calculations. The temperature-dependent extended x-ray absorption fine structure (EXAFS) studies show that the setting of the intra-chain super exchange interaction starts at ~200 K, which is well above the first transition temperature (45 K) revealed by magnetic susceptibility studies. The onset of the inter-chain super–super exchange interaction appears to be at ~125 K. Interestingly, themore » role played by direct exchange interaction between the Ni 3d and Rh 4d states in stabilising the magnetic interaction is less significant. The present results shed light on the generic features exhibited by isostructural compounds and may help in identifying the magnetic exchange pathways useful for understanding the unusual properties exhibited by such compounds.« less
A Liquid-Liquid Transition in an Undercooled Ti-Zr-Ni Liquid

NASA Technical Reports Server (NTRS)

Lee, G. W.; Gangopadhyay, A. K.; Kelton, K. F.; Hyers, R. W.; Rathz, T. J.; Rogers, J. R.

2003-01-01

If crystallization can be avoided, liquids enter a metastable (undercooled) state below their equilibrium liquidus temperatures, TI, finally freezing into a glass below a characteristic temperature called the glass transition temperature, T,. In rare cases, the undercooled liquid may undergo a liquid-liquid phase transition (liquid polymorphism) before entering the glassy state. This has been suggested from experimental studies of HzO and Si4. Such phase transitions have been predicted in some stable liquids, i.e. above TI at atmospheric pressure, for Si02 and BeF;, but these have not been verified experimentally. They have been observed in liquids of P7, Sis and C9, but only under high pressure. All of these transitions are driven by an anomalous density change, i.e. change in local structure, with temperature or pressure. In this letter we present the first experimental evidence for a phase transition in a low viscosity liquid that is not driven by an anomalous density change, but by an approach to a constant configuration state. A maximum in the specific heat at constant pressure, similar to what is normally observed near T,, is reported here for undercooled low viscosity liquids of quasicrystal- forming Ti-Zr-Ni alloys. that includes cooperativity, by incorporating a temperature dependent excitation energy fits the data well, signaling a phase transition.
Bimetallic strip for low temperature use. [4-300/sup 0/K

DOEpatents

Bussiee, J.F.; Welch, D.O.; Suenaga, M.

A class of mechanically pre-stressed structures is provided suitably bi-layer strips, consisting of a layer of group 5 transition metals in intimate contact with a layer of an intermetallic compound of transition metals with certain group 3A, 4A or 5A metals or metalloids such as Ga, In, Si, Ge, Sn, As or Sb. The changes of Young's modulus of these bi-layered combinations at temperatures in the region of somewhat above absolute zero provides a useful means of sensing temperature changes. Such bi-metallic strips may be used as control strips in thermostats, or in direct dial reading instruments. The structures are made by preparing a sandwich of a group 5B transition metal strip between the substantially thicker strips of an alloy between copper and a predetermined group 3A, 4A or 5A metal or metalloid, holding the three layers are heated, cooled the copper alloys and is removed. Removing one of the two formed interlayer alloys between the transition metal and the metal previously alloyed with copper remain.
Bimetallic strip for low temperature use

DOEpatents

Bussiere, Jean F.; Welch, David O.; Suenaga, Masaki

1981-01-01

There is provided a class of mechanically pre-stressed structures, suitably bi-layer strips comprising a layer of group 5 transition metals in intimate contact with a layer of an intermetallic compound of said transition metals with certain group 3A, 4A or 5A metals or metalloids suitably gallium, indium, silicon, germanium, tin, arsenic or antimony. The changes of Young's modulus of these bi-layered combinations at temperatures in the region of but somewhat above absolute zero provides a useful means of sensing temperature changes. Such bi-metallic strips may be used as control strips in thermostats, in direct dial reading instruments, or the like. The structures are made by preparing a sandwich of a group 5B transition metal strip between the substantially thicker strips of an alloy between copper and a predetermined group 3A, 4A or 5A metal or metalloid, holding the three layers of the sandwich in intimate contact heating the same, cooling the same and removing the copper alloy and then removing one of the two thus formed interlayer alloys between said transition metal and the metal previously alloyed with copper.
Electronic Structure at Oxide Interfaces

DTIC Science & Technology

2014-06-01

of materials with desired correlated electron properties such as ferromagnetism with a high Curie temperature, high transition temperature...approximation and therefore the canonical Mott picture is unable to account for the insulating behavior of these materials . We resolve this apparent...the two materials . LaTiO3 shows insulating behavior with a small excitation gap set by Ti d-d transitions and a wide energy separation between Ti d
Tunable metal-insulator transition in Nd{sub 1−x}Y{sub x}NiO{sub 3} (x = 0.3, 0.4) perovskites thin film at near room temperature

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

Shao, Tao; Qi, Zeming, E-mail: zmqi@ustc.edu.cn; Wang, Yuyin

2015-07-13

Metal-insulator transition (MIT) occurs due to the charge disproportionation and lattice distortions in rare-earth nickelates. Existing studies revealed that the MIT behavior of rare-earth nickelates is fairly sensitive to external stress/pressure, suggesting a viable route for MIT strain engineering. Unlike applying extrinsic strain, the MIT can also be modulated by through rare-earth cation mixing, which can be viewed as intrinsic quantum stress. We choose Nd{sub 1−X}Y{sub X}NiO{sub 3} (x = 0.3, 0.4) perovskites thin films as a prototype system to exhibit the tunable sharp MIT at near room temperature. By adjusting Y concentration, the transition temperature of the thin films can bemore » changed within the range of 340–360 K. X-ray diffraction, X-ray absorption fine structure (XAFS), and in situ infrared spectroscopy are employed to probe the structural and optical property variation affected by composition and temperature. The infrared transmission intensity decreases with temperature across the MIT, indicating a pronounced thermochromic effect. Meanwhile, the XAFS result exhibits that the crystal atomistic structure changes accompanying with the Y atoms incorporation and MIT phase transition. The heavily doped Y atoms result in the pre-edge peak descent and Ni-O bond elongation, suggesting an enhanced charge disproportionation effect and the weakening of hybridization between Ni-3d and O-2p orbits.« less
Optical signature of Weyl electronic structures in tantalum pnictides Ta P n (P n = P, As)

NASA Astrophysics Data System (ADS)

Kimura, Shin-ichi; Yokoyama, Hiroko; Watanabe, Hiroshi; Sichelschmidt, Jörg; Süß, Vicky; Schmidt, Marcus; Felser, Claudia

2017-08-01

To investigate the electronic structure of Weyl semimetals Ta P n (P n = P, As), optical conductivity [σ (ω )] spectra are measured over a wide range of photon energies and temperatures, and these measured values are compared with band calculations. Two significant structures can be observed: a bending structure at ℏ ω ˜85 meV in TaAs, and peaks at ℏ ω ˜ 50 meV (TaP) and ˜30 meV (TaAs). The bending structure can be explained by the interband transition between saddle points connecting a set of W2 Weyl points. The temperature dependence of the peak intensity can be fitted by assuming the interband transition between saddle points connecting a set of W1 Weyl points. Owing to the different temperature dependence of the Drude weight in both materials, it is found that the Weyl points of TaAs are located near the Fermi level, whereas those of TaP are further away.
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.
Structural study of quasi-one-dimensional vanadium pyroxene LiVSi{sub 2}O{sub 6} single crystals

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

Ishii, Yuto; Matsushita, Yoshitaka; Oda, Migaku

Single crystals of quasi-one-dimensional vanadium pyroxene LiVSi{sub 2}O{sub 6} were synthesized and the crystal structures at 293 K and 113 K were studied using X-ray diffraction experiments. We found a structural phase transition from the room-temperature crystal structure with space group C2/c to a low-temperature structure with space group P2{sub 1}/c, resulting from a rotational displacement of SiO{sub 4} tetrahedra. The temperature dependence of magnetic susceptibility shows a broad maximum around 116 K, suggesting an opening of the Haldane gap expected for one-dimensional antiferromagnets with S=1. However, an antiferromagnetic long-range order was developed below 24 K, probably caused by amore » weak inter-chain magnetic coupling in the compound. - Graphical abstract: Low temperature crystal structure of LiVSi{sub 2}O{sub 6} and an orbital arrangement within the V-O zig-zag chain along the c-axis. - Highlights: • A low temperature structure of LiVSi{sub 2}O{sub 6} was determined by single crystal X-ray diffraction measurements. • The origin of the structural transition is a rotational displacement of SiO{sub 4} tetrahedra. • The uniform orbital overlap in the V-O zigzag chain makes the system a quasi one-dimensional antiferromagnet.« less
Magnetic properties of GdMnO3 nanoparticles embedded in mesoporous silica

NASA Astrophysics Data System (ADS)

Tajiri, Takayuki; Mito, Masaki; Deguchi, Hiroyuki; Kohno, Atsushi

2018-05-01

Perovskite manganite GdMnO3 nanoparticles were synthesized using mesoporous silica as a template, and their magnetic properties and crystal structure were investigated. Powder X-ray diffraction data indicated successful synthesis of the GdMnO3 nanoparticles, with mean particle sizes of 13.9 and 20.9 nm. The lattice constants for the nanoparticles were slightly different from those for the bulk material and varied with the particle size. The magnetic transition temperatures for the nanoparticles were higher than those of the bulk crystal. The synthesized GdMnO3 nanoparticles exhibited superparamagnetic behaviors: The blocking temperature, coercive field, and transition temperature depended on the particle size. Magnetic measurements and crystal structure analysis suggest that the changes in the magnetic properties for GdMnO3 nanoparticles can be attributed to the modulation of the crystallographic structure.
Structural stability and phase transition of Bi 2 Te 3 under high pressure and low temperature

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

Zhang, J. L.; Zhang, S. J.; Zhu, J. L.

2017-09-01

Structural stability and phase transition of topological insulator Bi2Te3 were studied via angle-dispersive synchrotron radiation X-ray diffraction under high pressure and low temperature condition. The results manifest that the R-3m phase (phase I) is stable at 8 K over the pressure range up to 10 GPa and phase transition occurs between 8 K and 45 K at 8 GPa. According to the Birch-Murnaghan equation of state, the bulk modulus at ambient pressure B0 was estimated to be 45 ± 3 GPa with the assumption of B0' = 4. The structural robustness of phase I at 8 K suggests that themore » superconductivity below 10 GPa is related to phase I. Topological properties of superconducting Bi2Te3 phase under pressure were discussed.« less
Observation of structure transition as a function of temperature in depositing hydrogenated sp2-rich carbon films

NASA Astrophysics Data System (ADS)

Wang, Yongfu; Gao, Kaixiong; Zhang, Junyan

2018-05-01

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

Order-disorder phase transitions and their influence on the structure and vibrational properties of new hybrid material: 2-Amino-4-methyl-3-nitropyridinium trifluoroacetate

NASA Astrophysics Data System (ADS)

Lorenc, J.; Bryndal, I.; Syska, W.; Wandas, M.; Marchewka, M.; Pietraszko, A.; Lis, T.; Mączka, M.; Hermanowicz, K.; Hanuza, J.

2010-08-01

New organic-organic salt, 2-amino-4-methyl-3-nitropyridinium trifluoroacetate, has been synthesised and characterised by FT-IR, FT-Raman, DSC and single crystal X-ray crystallography. The 2-amino-4-methyl-3-nitropyridinium trifluoroacetate undergoes a reversible phase transition at ˜162 K. The X-ray structures, vibrational spectra and quantum chemical DFT calculations (B3LYP/6-31G(d,p) approach) have been analysed for high-temperature and low-temperature modifications of the compound, which both crystallize in orthorhombic space group Pbca with two non-equivalent cations and two anions in the asymmetric unit. Their crystal and molecular structures have been compared and the role of the intermolecular interactions in these crystals has been analysed. The mechanisms of the phase transition have been proposed.
Important Variation in Vibrational Properties of LiFePO4 and FePO4 Induced by Magnetism

PubMed Central

Seifitokaldani, Ali; Gheribi, Aïmen E.; Phan, Anh Thu; Chartrand, Patrice; Dollé, Mickaël

2016-01-01

A new thermodynamically self-consistent (TSC) method, based on the quasi-harmonic approximation (QHA), is used to obtain the Debye temperatures of LiFePO4 (LFP) and FePO4 (FP) from available experimental specific heat capacities for a wide temperature range. The calculated Debye temperatures show an interesting critical and peculiar behavior so that a steep increase in the Debye temperatures is observed by increasing the temperature. This critical behavior is fitted by the critical function and the adjusted critical temperatures are very close to the magnetic phase transition temperatures in LFP and FP. Hence, the critical behavior of the Debye temperatures is correlated with the magnetic phase transitions in these compounds. Our first-principle calculations support our conjecture that the change in electronic structures, i.e. electron density of state and electron localization function, and consequently the change in thermophysical properties due to the magnetic transition may be the reason for the observation of this peculiar behavior of the Debye temperatures. PMID:27604551
Important Variation in Vibrational Properties of LiFePO4 and FePO4 Induced by Magnetism

NASA Astrophysics Data System (ADS)

Seifitokaldani, Ali; Gheribi, Aïmen E.; Phan, Anh Thu; Chartrand, Patrice; Dollé, Mickaël

2016-09-01

A new thermodynamically self-consistent (TSC) method, based on the quasi-harmonic approximation (QHA), is used to obtain the Debye temperatures of LiFePO4 (LFP) and FePO4 (FP) from available experimental specific heat capacities for a wide temperature range. The calculated Debye temperatures show an interesting critical and peculiar behavior so that a steep increase in the Debye temperatures is observed by increasing the temperature. This critical behavior is fitted by the critical function and the adjusted critical temperatures are very close to the magnetic phase transition temperatures in LFP and FP. Hence, the critical behavior of the Debye temperatures is correlated with the magnetic phase transitions in these compounds. Our first-principle calculations support our conjecture that the change in electronic structures, i.e. electron density of state and electron localization function, and consequently the change in thermophysical properties due to the magnetic transition may be the reason for the observation of this peculiar behavior of the Debye temperatures.
Important Variation in Vibrational Properties of LiFePO4 and FePO4 Induced by Magnetism.

PubMed

Seifitokaldani, Ali; Gheribi, Aïmen E; Phan, Anh Thu; Chartrand, Patrice; Dollé, Mickaël

2016-09-08

A new thermodynamically self-consistent (TSC) method, based on the quasi-harmonic approximation (QHA), is used to obtain the Debye temperatures of LiFePO4 (LFP) and FePO4 (FP) from available experimental specific heat capacities for a wide temperature range. The calculated Debye temperatures show an interesting critical and peculiar behavior so that a steep increase in the Debye temperatures is observed by increasing the temperature. This critical behavior is fitted by the critical function and the adjusted critical temperatures are very close to the magnetic phase transition temperatures in LFP and FP. Hence, the critical behavior of the Debye temperatures is correlated with the magnetic phase transitions in these compounds. Our first-principle calculations support our conjecture that the change in electronic structures, i.e. electron density of state and electron localization function, and consequently the change in thermophysical properties due to the magnetic transition may be the reason for the observation of this peculiar behavior of the Debye temperatures.
Pressure-induced fcc to hcp phase transition in Ni-based high entropy solid solution alloys

DOE PAGES

Zhang, Fuxiang; Zhao, Shijun; Jin, Ke; ...

2017-01-04

In this research, pressure-induced phase transition from the fcc to a hexagonal close-packed (hcp) structure wasfound in NiCoCrFe solid solution alloy starting at 13.5 GPa. The phase transition is very sluggish and the transition did not complete at ~ 40 GPa. The hcp structure is quenchable to ambient pressure. Only a very small amount (<5%) of hcp phase was found in the isostructural NiCoCr ternary alloy up to the pressure of 45 GPa and no obvious hcp phase was found in NiCoCrFePd system till to 74 GPa. Ab initio Gibbs free energy calculations indicated the energy differences between the fccmore » and the hcp phases for the three alloys are very small, but they are sensitive to temperature. Finally, the critical transition pressure in NiCoCrFe varies from 1 GPa at room temperature to 6 GPa at 500 K.« less
Exoplanet atmospheres with EChO: spectral retrievals using EChOSim

NASA Astrophysics Data System (ADS)

Barstow, Joanna K.; Bowles, Neil E.; Aigrain, Suzanne; Fletcher, Leigh N.; Irwin, Patrick G. J.; Varley, Ryan; Pascale, Enzo

2015-12-01

We demonstrate the effectiveness of the Exoplanet Characterisation Observatory mission concept for constraining the atmospheric properties of hot and warm gas giants and super Earths. Synthetic primary and secondary transit spectra for a range of planets are passed through EChOSim [13] to obtain the expected level of noise for different observational scenarios; these are then used as inputs for the NEMESIS atmospheric retrieval code and the retrieved atmospheric properties (temperature structure, composition and cloud properties) compared with the known input values, following the method of [1]. To correctly retrieve the temperature structure and composition of the atmosphere to within 2 σ, we find that we require: a single transit or eclipse of a hot Jupiter orbiting a sun-like (G2) star at 35 pc to constrain the terminator and dayside atmospheres; 20 transits or eclipses of a warm Jupiter orbiting a similar star; 10 transits/eclipses of a hot Neptune orbiting an M dwarf at 6 pc; and 30 transits or eclipses of a GJ1214b-like planet.
Pressure-induced fcc to hcp phase transition in Ni-based high entropy solid solution alloys

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

Zhang, F. X.; Zhao, Shijun; Jin, Ke

2017-01-04

A pressure-induced phase transition from the fcc to a hexagonal close-packed (hcp) structure was found in NiCoCrFe solid solution alloy starting at 13.5 GPa. The phase transition is very sluggish and the transition did not complete at ~40 GPa. The hcp structure is quenchable to ambient pressure. Only a very small amount (<5%) of hcp phase was found in the isostructural NiCoCr ternary alloy up to the pressure of 45 GPa and no obvious hcp phase was found in NiCoCrFePd system till to 74 GPa. Ab initio Gibbs free energy calculations indicated the energy differences between the fcc and themore » hcp phases for the three alloys are very small, but they are sensitive to temperature. The critical transition pressure in NiCoCrFe varies from ~1 GPa at room temperature to ~6 GPa at 500 K.« less
Tuning metal-insulator transitions in epitaxial V2O3 thin films

NASA Astrophysics Data System (ADS)

Thorsteinsson, Einar B.; Shayestehaminzadeh, Seyedmohammad; Arnalds, Unnar B.

2018-04-01

We present a study of the synthesis of epitaxial V2O3 films on c-plane Al2O3 substrates by reactive dc-magnetron sputtering. The results reveal a temperature window, at substantially lower values than previously reported, wherein epitaxial films can be obtained when deposited on [0001] oriented surfaces. The films display a metal-insulator transition with a change in the resistance of up to four orders of magnitude, strongly dependent on the O2 partial pressure during deposition. While the electronic properties of the films show sensitivity to the amount of O2 present during deposition of the films, their crystallographic structure and surface morphology of atomically flat terraced structures with up to micrometer dimensions are maintained. The transition temperature, as well as the scale of the metal-insulator transition, is correlated with the stoichiometry and local strain in the films controllable by the deposition parameters.
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
ISS-Experiments of Columnar-to-Equiaxed Transition in Solidification Processing

NASA Technical Reports Server (NTRS)

Sturz, Laszlo; Zimmermann, Gerhard; Gandin, Charles, Andre; Billia, Bernard; Magelinck, Nathalie; Nguyen-Thi, Henry; Browne, David John; Mirihanage, Wajira U.; Voss, Daniela; Beckermann, Christoph;

2012-01-01

The main topic of the research project CETSOL in the framework of the Microgravity Application Promotion (MAP) programme of the European Space Agency (ESA) is the investigation of the transition from columnar to equiaxed grain growth during solidification. Microgravity environment allows for suppression of buoyancy-driven melt flow and for growth of equiaxed grains free of sedimentation and buoyancy effects. This contribution will present first experimental results obtained in microgravity using hypo-eutectic AlSi alloys in the Materials Science Laboratory (MSL) on-board the International Space Station (ISS). The analysis of the experiments confirms the existence of a columnar to equiaxed transition, especially in the refined alloy. Temperature evolution and grain structure analysis provide critical values for the position, the temperature gradient and the solidification velocity at the columnar to equiaxed transition. These data will be used to improve modeling of solidification microstructures and grain structure on different lengths scales.

Magneto-structural correlation in Co0.8Cu0.2Cr2O4 cubic spinel

NASA Astrophysics Data System (ADS)

Kumar, Ram; Rayaprol, S.; Siruguri, V.; Xiao, Y.; Ji, W.; Pal, D.

2018-05-01

Neutron and X-ray diffraction, magnetic susceptibility, and specific heat measurements have been used to investigate the magneto-structural phase transitions in 20% Cu substituted multiferroic CoCr2O4 spinel. The Jahn-Teller active Cu2+ ion in the tetrahedral A-site of the spinel configuration induces the Jahn-Teller distortion slightly above the Néel temperature. In this compound, we observe a Jahn-Teller distortion of the crystal structure at 90 K. It was further observed that the high temperature cubic (Fd 3 ‾ m) structure coexists with the low temperature orthorhombic (Fddd) structure till the lowest temperature of measurement.
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.
Review: Pressure-Induced Densification of Oxide Glasses at the Glass Transition

NASA Astrophysics Data System (ADS)

Kapoor, Saurabh; Wondraczek, Lothar; Smedskjaer, Morten M.

2017-02-01

Densification of oxide glasses at the glass transition offers a novel route to develop bulk glasses with tailored properties for emerging applications. Such densification can be achieved in the technologically relevant pressure regime of up to 1GPa. However, the present understanding of the composition-structure-property relationships governing these glasses is limited, with key questions, e.g., related to densification mechanism, remaining largely unanswered. Recent advances in structural characterization tools and high-pressure apparatuses have prompted new research efforts. Here, we review this recent progress and the insights gained in the understanding of the influence of isostatic compression at elevated temperature (so-called hot compression) on the composition-structure-property relationships of oxide glasses. We focus on compression at temperatures at or around the glass transition temperature (Tg), with relevant comparisons made to glasses prepared by pressure quenching and cold compression. We show that permanent densification at 1 GPa sets-in at temperatures above 0.7Tg and the degree of densification increases with increasing compression temperature and time, until attaining an approximately constant value for temperatures above Tg. For glasses compressed at the same temperature/pressure conditions, we demonstrate direct relations between the degree of volume densification and the pressure-induced change in micro-mechanical properties such as hardness, elastic moduli, and extent of the indentation size effect across a variety of glass families. Furthermore, we summarize the results on relaxation behavior of hot compressed glasses. All the pressure-induced changes in the structure and properties exhibit strong composition dependence. The experimental results highlight new opportunities for future investigation and identify research challenges that need to be overcome to advance the field.
High pressure phase transitions in lawsonite at simultaneous high pressure and temperature: A single crystal study

NASA Astrophysics Data System (ADS)

O'Bannon, E. F., III; Vennari, C.; Beavers, C. C. G.; Williams, Q. C.

2015-12-01

Lawsonite (CaAl2Si2O7(OH)2.H2O) is a hydrous mineral with a high overall water content of ~11.5 wt.%. It is a significant carrier of water in subduction zones to depths greater than ~150 km. The structure of lawsonite has been extensively studied under room temperature, high-pressure conditions. However, simultaneous high-pressure and high-temperature experiments are scarce. We have conducted synchrotron-based simultaneous high-pressure and temperature single crystal experiments on lawsonite up to a maximum pressure of 8.4 GPa at ambient and high temperatures. We used a natural sample of lawsonite from Valley Ford, California (Sonoma County). At room pressure and temperature lawsonite crystallizes in the orthorhombic system with Cmcm symmetry. Room temperature compression indicates that lawsonite remains in the orthorhombic Cmcm space group up to ~9.0 GPa. Our 5.0 GPa crystal structure is similar to the room pressure structure, and shows almost isotropic compression of the crystallographic axes. Unit cell parameters at 5.0 GPa are a- 5.7835(10), b- 8.694(2), and c- 13.009(3). Single-crystal measurements at simultaneous high-pressure and temperature (e.g., >8.0 GPa and ~100 oC) can be indexed to a monoclinic P-centered unit cell. Interestingly, a modest temperature increase of ~100 oC appears to initiate the orthorhombic to monoclinic phase transition at ~0.6-2.4 GPa lower than room temperature compression studies have shown. There is no evidence of dehydration or H atom disorder under these conditions. This suggests that the orthorhombic to monoclinic transition could be kinetically impeded at 298 K, and that monoclinic lawsonite could be the dominant water carrier through much of the depth range of upper mantle subduction processes.
Real-Time Observation of Order-Disorder Transformation of Organic Cations Induced Phase Transition and Anomalous Photoluminescence in Hybrid Perovskites.

PubMed

Yang, Bin; Ming, Wenmei; Du, Mao-Hua; Keum, Jong K; Puretzky, Alexander A; Rouleau, Christopher M; Huang, Jinsong; Geohegan, David B; Wang, Xiaoping; Xiao, Kai

2018-05-01

A fundamental understanding of the interplay between the microscopic structure and macroscopic optoelectronic properties of organic-inorganic hybrid perovskite materials is essential to design new materials and improve device performance. However, how exactly the organic cations affect the structural phase transition and optoelectronic properties of the materials is not well understood. Here, real-time, in situ temperature-dependent neutron/X-ray diffraction and photoluminescence (PL) measurements reveal a transformation of the organic cation CH 3 NH 3 + from order to disorder with increasing temperature in CH 3 NH 3 PbBr 3 perovskites. The molecular-level order-to-disorder transformation of CH 3 NH 3 + not only leads to an anomalous increase in PL intensity, but also results in a multidomain to single-domain structural transition. This discovery establishes the important role that organic cation ordering has in dictating structural order and anomalous optoelectronic phenomenon in hybrid perovskites. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
The α-γ-ɛ triple point and phase boundaries of iron under shock compression

NASA Astrophysics Data System (ADS)

Li, Jun; Wu, Qiang; Xue, Tao; Geng, Huayun; Yu, Jidong; Jin, Ke; Li, Jiabo; Tan, Ye; Xi, Feng

2017-07-01

The phase transition of iron under shock compression has attracted much attention in recent decades because of its importance in fields such as condensed matter physics, geophysics, and metallurgy. At room temperature, the transition of iron from the α-phase (bcc) to the ɛ-phase (hpc) occurs at a stress of 13 GPa. At high temperature, a triple point followed by transformation to the γ-phase (fcc) is expected. However, the details of the high-temperature phase transitions of iron are still under debate. Here, we investigate the phase-transition behavior of polycrystalline iron under compression from room temperature to 820 K. The results show that the shock-induced phase transition is determined unequivocally from the measured three-wave-structure profiles, which clearly consist of an elastic wave, a plastic wave, and a phase-transition wave. The phase transition is temperature-dependent, with an average rate Δσtr/ΔT of -6.91 MPa/K below 700 K and -34.7 MPa/K at higher temperatures. The shock α-ɛ and α-γ phase boundaries intersect at 10.6 ± 0.53 GPa and 763 K, which agrees with the α-ɛ-γ triple point from early shock wave experiments and recent laser-heated diamond-anvil cell resistivity and in situ X-ray diffraction data but disagrees with the shock pressure-temperature phase diagram reported in 2009 by Zaretsky [J. Appl. Phys. 106, 023510 (2009)].
Thermal perturbation correlation of calcium binding Human centrin 3 and its structural changes

NASA Astrophysics Data System (ADS)

Pastrana-Rios, Belinda

2014-07-01

Perturbation-correlation moving-window two-dimensional (PCMW2D) correlation spectroscopy was applied for the determination of the individual transition temperatures of different vibrational modes located within structural components of a calcium binding protein known as Human centrin 3. This crucial information served to understand the contribution individual calcium binding sites made towards the stability of the EF-hand and therefore the protein without the use of probes. We are convinced that the general application of PCMW2D correlation spectroscopy can be applied to the study of proteins in general to ascertain the differences in the stability of structural motifs within proteins and its relationship to the actual transition temperature of unfolding.
Structural rejuvenation in bulk metallic glasses

DOE PAGES

Tong, Yang; Iwashita, T.; Dmowski, Wojciech; ...

2015-01-05

Using high-energy X-ray diffraction we study structural changes in bulk metallic glasses after uniaxial compressive homogeneous deformation at temperatures slightly below the glass transition. We observe that deformation results in structural disordering corresponding to an increase in the fictive, or effective, temperature. However, the structural disordering saturates after yielding. Lastly, examination of the experimental structure and molecular dynamics simulation suggests that local changes in the atomic connectivity network are the main driving force of the structural rejuvenation.
Structural rejuvenation in bulk metallic glasses

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

Tong, Yang; Iwashita, T.; Dmowski, Wojciech

Using high-energy X-ray diffraction we study structural changes in bulk metallic glasses after uniaxial compressive homogeneous deformation at temperatures slightly below the glass transition. We observe that deformation results in structural disordering corresponding to an increase in the fictive, or effective, temperature. However, the structural disordering saturates after yielding. Lastly, examination of the experimental structure and molecular dynamics simulation suggests that local changes in the atomic connectivity network are the main driving force of the structural rejuvenation.
Freezing of Dynamics of a Methyl Group in a Protein Hydrophobic Core at Cryogenic Temperatures by Deuteron NMR Spectroscopy

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

Vugmeyster, Liliya; Ostrovsky, Dmitry; Ford, Joseph J.

2010-03-31

Proteins undergo a number of changes when their temperature is dropped from the physiological range to much lower values. One of the most well-known dynamical changes undergone by proteins in a solid state is a so-called protein glass-transition, which is a dynamic transition occurring at about 200-230K leading to a loss of biological activity.1,2 X-ray diffraction, neutron scattering studies, and dielectric spectroscopy, as well as evidence from NMR relaxation measurements, indicate freezing of slow collective modes of motion below the glass transition temperature.3-8 Various arguments have been presented that connect the transition to solvent participation.1,4,8-10 In addition to the solvent-relatedmore » modes that are frozen below the glass-transition temperature, there are anharmonic motions at temperatures below 200K which are likely to be dominated by methyl group dynamics down to about 100K.2,5,7 Recent neutron-scattering and NMR studies emphasize the role of these modes in low temperature dynamics. 2,5,7,11,12 One of the latest works on the subject by Bajaj et al.11 has reported a structural transition associated with dynamic processes in a solvent-free polypeptide. Thus, protein dynamics at low temperatures are complex and more studies are required to discern their pattern.« less

Role of Entropy and Structural Parameters in the Spin State Transition of LaCoO3

NASA Astrophysics Data System (ADS)

Chakrabarti, Bismayan; Birol, Turan; Haule, Kristjan

The spin state transition in LaCoO3 has eluded description for decades despite concerted theoretical and experimental effort. In this study, we approach this problem using fully charge consistent Density Functional Theory + Dynamical Mean Field Theory (DFT+DMFT). We show, from first principles, that LaCoO3 cannot be described by a single, pure spin state at any temperature, but instead shows a gradual change in the population of higher spin multiples as temperature is increased. We explicitly elucidate the critical role of the lattice expansion and oxygen octahedral rotations in the spin state transition. We also show that the spin state transition and the metal-insulator transition in the compound occur at different temperatures. In addition, our results shed light on the importance of electronic entropy, which has so far been ignored in all first principles studies of this material.
Glassy behavior and dynamic tweed in defect-free multiferroics

NASA Astrophysics Data System (ADS)

Wang, Xiaofei; Salje, Ekhard K. H.; Sun, Jun; Ding, Xiangdong

2018-01-01

Multiferroics often show significant elastic fluctuations even when the transition is strongly stepwise. Molecular dynamics simulations of a generic toy model show the appearance of tweed nanostructures (cross hatched patterns) in the paraelastic phase just above the transition point. This tweed lowers the elastic modulus C12 when approaching the transition temperature. The spatial and temporal correlations of the tweed structure follow the Vogel-Fulcher relationship, and the Vogel-Fulcher temperature is slightly below the transition temperature Ttrans, preventing this glassy state to freeze completely. Spatial correlations of shear strain show that the size of tweed patches reaches about eight lattice spacings near Ttrans. Cross- and rod-shaped diffuse scattering, similar to that in relaxors, emerges around {hh0}* and {h00}* Bragg reflections. The viscosity of the sample increases dramatically at the transition point with a significant precursor increase in the tweed regime.
Magnetism of Ho 1-xTb xAl₂ alloys: Critical dependence of a first-order transition on Tb concentration

DOE PAGES

Khan, Mahmud; Mudryk, Ya.; Gschneidner, K. A.; ...

2011-12-27

HoAl₂ exhibits a first-order spin reorientation transition at 20 K, which is manifested as a sharp peak in the heat capacity. When Ho is partially replaced by only 5% of Tb, the sharp heat-capacity peak in Ho 1-xTb xAl₂ (x = 0.05) disappears, and then reappears again for x ≥ 0.07. For x = 0.05, the anomaly corresponding to the spin reorientation transition is barely seen in the heat capacity, but as x exceeds 0.07 the weak anomaly transforms to a sharp peak. The spin reorientation transition temperature increases to 29 K for x = 0.05, and as x increasesmore » further the transition shifts to lower temperature and returns to ~20 K for x = 0.25. The transition is no longer observed when x exceeds 0.60. Temperature-dependent x-ray powder-diffraction data confirm the first-order nature of the spin reorientation transition for the alloy with x = 0.40, and indicate that the compound retains the room-temperature cubic structure within the sensitivity of the technique. Experimental observations are discussed considering the easy magnetization directions of HoAl₂ and TbAl₂.« less
Perylene bisimide hydrogels and lyotropic liquid crystals with temperature-responsive color change.

PubMed

Görl, Daniel; Soberats, Bartolome; Herbst, Stefanie; Stepanenko, Vladimir; Würthner, Frank

2016-11-01

The self-assembly of perylene bisimide (PBI) dyes bearing oligo ethylene glycol (OEG) units in water affords responsive functional nanostructures characterized by their lower critical solution temperature (LCST). Tuning of the LCST is realized by a supramolecular approach that relies on two structurally closely related PBI-OEG molecules. The two PBIs socially co-assemble in water and the resulting nanostructures exhibit a single LCST in between the transition temperatures of the aggregates formed by single components. This permits to precisely tune the transition from a hydrogel to a lyotropic liquid crystal state at temperatures between 26 and 51 °C by adjusting the molar fraction of the two PBIs. Owing to concomitant changes in PBI-PBI interactions this phase transition affords a pronounced color change with "fluorescence-on" response that can be utilized as a smart temperature sensory system.
Relationship between covalence and displacive phase transition temperature in RAO{sub 4} and LiAO{sub 3} (R = rare-earth element and A = Nb and Ta)

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

Tsunekawa, S.; Fukuda, T.; Kimiyama, T.

Crystal structure analyses by TOF neutron powder diffraction are performed for R TaO{sub 4} (R = rare-earth element) and the Ta-O interatomic distances are determined. The relationship between the covalency of A-O bonds (A = Nb and Ta), which show the most shortening upon phase transition, and the transition temperature is discussed for RAO{sub 4} and LiAO{sub 3}, and the parameters of Ta-O covalence are determined.
Raman spectra and phase transitions in Rb{sub 2}KInF{sub 6} elpasolite

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

Krylov, A. S.; Krylova, S. N., E-mail: slanky@iph.krasn.ru; Vtyurin, A. N.

2011-01-15

The Raman spectra of Rb{sub 2}KInF{sub 6} elpasolite crystal have been studied in a wide temperature range, including two phase transitions: from the cubic phase to the tetragonal phase and then to the monoclinic phase. Several anomalies of internal modes of InF{sub 6} octahedra and low-frequency lattice vibrations, which are related to the structural changes at the transition points, have been found and quantitatively analyzed. The results of a quantitative analysis of the temperature dependences of the parameters of spectral lines are in good agreement with the thermodynamic data on the phase transitions.
Physical Properties of Phase Pure 4C Pyrrhotite (Fe7S8) during its Low Temperature Besnus Transition

NASA Astrophysics Data System (ADS)

Volk, M.; Feinberg, J. M.; McCalla, E.; Leighton, C.; Voigt, B.

2017-12-01

Of all magnetic minerals that play a role in recording terrestrial and extraterrestrial magnetic fields, the low temperature phase transition of monoclinic Fe7S8 is the least well understood. At room temperature an array of ordered vacancies gives rise to ferrimagnetism in pyrrhotite. The mineral's physical properties change dramatically at ≈30 K during what is known as the Besnus transition. The mechanism driving these changes, however, is not fully understood. Several explanations have been proposed, including changes in crystalline anisotropy, a transformation of the crystal symmetry, and magnetic interactions within in a two-phase (4C/5C*) system among them. To better understand the transition we studied magnetic, electric and structural properties as well as the heat capacity of a large, phase pure monoclinic crystal (Fe6.8±0.1S8). The single-phase sample shows a clear peak at 32 K in the heat capacity associated with a second order phase transition. Zero field cooling of 2.5 T saturating isothermal remanent magnetizations acquired at 300 and 20 K, as well electrical conductivity exhibit sudden changes between 30-33 K. Susceptibility shows a secondary peak within the same temperature interval. These phenomena can be related to the peak in heat capacity, indicating that the changes are related to the phase transition. In-field measurements show that the magnetic and electric transitions are mildly field dependent. Repeated measurements on different instruments show that the transition temperature for susceptibility is 1 K higher when measured parallel to the crystallographic c-axis as compared to within the c-plane. Similar trends could be found in magnetoresistivity, which is negative (≈ -2%) in the c-plane and larger and positive (≈ 5%) along the c-axis. While this comprehensive data set is not able to unambiguously explain the mechanism driving the transition, it indicates the coupling of structural and magnetocrystalline properties and suggests that the Besnus transition is an intrinsic phenomenon for pure 4C pyrrhotite.
Ion-irradiation resistance of the orthorhombic Ln2TiO5 (Ln = La, Pr, Nd, Sm, Eu, Gd, Tb and Dy) series

NASA Astrophysics Data System (ADS)

Aughterson, Robert D.; Lumpkin, Gregory R.; Ionescu, Mihail; Reyes, Massey de los; Gault, Baptiste; Whittle, Karl R.; Smith, Katherine L.; Cairney, Julie M.

2015-12-01

The response of Ln2TiO5 (where Ln is a lanthanide) compounds exposed to high-energy ions was used to test their suitability for nuclear-based applications, under two different but complementary conditions. Eight samples with nominal stoichiometry Ln2TiO5 (Ln = La, Pr, Nd, Sm, Eu, Gd, Tb and Dy), of orthorhombic (Pnma) structure were irradiated, at various temperatures, with 1 MeV Kr2+ ions in-situ within a transmission electron microscope. In each case, the fluence was increased until a phase transition from crystalline to amorphous was observed, termed critical dose Dc. At certain elevated temperatures, the crystallinity was maintained irrespective of fluence. The critical temperature for maintaining crystallinity, Tc, varied non-uniformly across the series. The Tc was consistently high for La, Pr, Nd and Sm2TiO5 before sequential improvement from Eu to Dy2TiO5 with Tc's dropping from 974 K to 712 K. In addition, bulk Dy2TiO5 was irradiated with 12 MeV Au+ ions at 300 K, 723 K and 823 K and monitored via grazing-incidence X-ray diffraction (GIXRD). At 300 K, only amorphisation is observed, with no transition to other structures, whilst at higher temperatures, specimens retained their original structure. The improved radiation tolerance of compounds containing smaller lanthanides has previously been attributed to their ability to form radiation-induced phase transitions. No such transitions were observed here.
Size effect on atomic structure in low-dimensional Cu-Zr amorphous systems.

PubMed

Zhang, W B; Liu, J; Lu, S H; Zhang, H; Wang, H; Wang, X D; Cao, Q P; Zhang, D X; Jiang, J Z

2017-08-04

The size effect on atomic structure of a Cu 64 Zr 36 amorphous system, including zero-dimensional small-size amorphous particles (SSAPs) and two-dimensional small-size amorphous films (SSAFs) together with bulk sample was investigated by molecular dynamics simulations. We revealed that sample size strongly affects local atomic structure in both Cu 64 Zr 36 SSAPs and SSAFs, which are composed of core and shell (surface) components. Compared with core component, the shell component of SSAPs has lower average coordination number and average bond length, higher degree of ordering, and lower packing density due to the segregation of Cu atoms on the shell of Cu 64 Zr 36 SSAPs. These atomic structure differences in SSAPs with various sizes result in different glass transition temperatures, in which the glass transition temperature for the shell component is found to be 577 K, which is much lower than 910 K for the core component. We further extended the size effect on the structure and glasses transition temperature to Cu 64 Zr 36 SSAFs, and revealed that the T g decreases when SSAFs becomes thinner due to the following factors: different dynamic motion (mean square displacement), different density of core and surface and Cu segregation on the surface of SSAFs. The obtained results here are different from the results for the size effect on atomic structure of nanometer-sized crystalline metallic alloys.
Mechanism of the high transition temperature for the 1111-type iron-based superconductors R FeAsO (R =rare earth ): Synergistic effects of local structures and 4 f electrons

NASA Astrophysics Data System (ADS)

Zhang, Lifang; Meng, Junling; Liu, Xiaojuan; Yao, Fen; Meng, Jian; Zhang, Hongjie

2017-07-01

Among the iron-based superconductors, the 1111-type Fe-As-based superconductors REFeAs O1 -xFx (RE = rare earth) exhibit high transition temperatures (Tc) above 40 K. We perform first-principles calculations based on density functional theory with the consideration of both electronic correlations and spin-orbit couplings on rare earths and Fe ions to study the underlying mechanism as the microscopic structural distortions in REFeAsO tuned by both lanthanide contraction and external strain. The electronic structures evolve similarly in both cases. It is found that there exist an optimal structural regime that will not only initialize but also optimize the orbital fluctuations due to the competing Fe-As and Fe-Fe crystal fields. We also find that the key structural features in REFeAsO, such as As-Fe-As bond angle, intrinsically induce the modification of the Fermi surface and dynamic spin fluctuation. These results suggest that the superconductivity is mediated by antiferromagnetic spin fluctuations. Simultaneously, we show that the rare-earth 4 f electrons play important roles on the high transition temperature whose behavior might be analogous to that of the heavy-fermion superconductors. The superconductivity of these 1111-type iron-based superconductors with high-Tc is considered to originate from the synergistic effects of local structures and 4 f electrons.
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
Unraveling the Origin of Structural Disorder in High Temperature Transition Al2O3: Structure of θ-Al2O3

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

Kovarik, Libor; Bowden, Mark E.; Shi, Dachuan

The crystallography of transition Al2O3 has been extensively studied in the past due to the advantageous properties of the oxide in catalytic and a range of other technological applications. However, existing crystallographic models are insufficient to describe the structure of many important Al2O3 polymorphs due to their highly disordered nature. In this work, we investigate structure and disorder in high-temperature treated transition Al2O3, and provide a structural description for θ-Al2O3 by using a suite of complementary imaging, spectroscopy and quantum calculation techniques. Contrary to current understanding, our high-resolution imaging shows that θ-Al2O3 is a disordered composite phase of at leastmore » two different end members. By correlating imaging and spectroscopy results with DFT calculations, we propose a model that describes θ-Al2O3 as a disordered intergrowth of two crystallographic variants at the unit cell level. One variant is based on β-Ga2O3, and the other on a monoclinic phase that is closely-related to δ-Al2O3. The overall findings and interpretations afford new insight into the origin of poor crystallinity in transition Al2O3, and also provide new perspectives on structural complexity that can emerge from intergrowth of closely related structural polymorphs.« less
Exploring proton transfer in 1,2,3-triazole-triazolium dimer with ab initio method

NASA Astrophysics Data System (ADS)

Li, Ailin; Yan, Tianying; Shen, Panwen

Ab initio calculations are utilized to search for transition state structures for proton transfer in the 1,2,3-triazole-triazolium complexes on the basis of optimized dimers. The result suggests six transition state structures for single proton transfer in the complexes, most of which are coplanar. The energy barriers, between different stable and transition states structures with zero point energy (ZPE) corrections, show that proton transfer occurs at room temperature with coplanar configuration that has the lowest energy. The results clearly support that reorientation gives triazole flexibility for proton transfer.
Self-Assembled Multilayer Structure and Enhanced Thermochromic Performance of Spinodally Decomposed TiO2-VO2 Thin Film.

PubMed

Sun, Guangyao; Zhou, Huaijuan; Cao, Xun; Li, Rong; Tazawa, Masato; Okada, Masahisa; Jin, Ping

2016-03-23

Composite films of VO2-TiO2 were deposited on sapphire (11-20) substrate by cosputtering method. Self-assembled well-ordered multilayer structure with alternating Ti- and V-rich epitaxial thin layer was obtained by thermal annealing via a spinodal decomposition mechanism. The structured thermochromic films demonstrate superior optical modulation upon phase transition, with significantly reduced transition temperature. The results provide a facile and novel approach to fabricate smart structures with excellent performance.
Studies of doped LaMnO3 samples prepared by citrate combustion process

NASA Astrophysics Data System (ADS)

Dimri, M. Chandra; Khanduri, H.; Mere, A.; Stern, R.

2018-04-01

La0.95A0.05MnO3 (where A=Na, Sr, Er, Dy and Ce) powder samples were synthesized by chemical solution route and the magnetic and structural properties are reported in this paper. The pervoskite structure was confirmed from X-ray diffraction patterns and Raman spectra at room temperature in all of these doped samples. Curie transition temperatures in doped LaMnO3 bulk samples were around 250K, which are much higher than the ideal value (˜140 K) in undoped samples. The increase in the magnetic transition temperatures can be related to non-stoichiometry and cation vacancies created due to higher valence substitutions for the univalent La1+ ions.
Low temperature structural variations of Na{sub 0.5}Bi{sub 0.5}TiO{sub 3}-7%BaTiO{sub 3} single crystal: Evidences from optical ellipsometry and Raman scattering

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

Huang, T.; Guo, S.; Xu, L. P.

2015-06-14

Optical properties and structural variations of Na{sub 0.5}Bi{sub 0.5}TiO{sub 3}-7%BaTiO{sub 3} (NBT-7%BT) single crystal have been studied by temperature-dependent optical ellipsometry and Raman spectroscopy from 4.2 to 300 K. The second derivative of the complex dielectric functions reveals two interband transitions (E{sub cp1} and E{sub cp2}) located at about 3.49 and 4.25 eV, respectively. Depending on the temperature evolution of electronic transitions, structural variations appear near 60, 150, and 240 K, respectively. These anomalies are also well illustrated from the low-frequency phonon modes involving vibrations of Bi. The low-temperature structural variations of NBT-7%BT crystal can be associated with instability of the crystalline latticemore » driven by off-centered Bi ions, followed by the variations of polarizability of the unit cells.« less
Effect of annealing on optical properties and structure of the vanadium dioxide thin films

NASA Astrophysics Data System (ADS)

Zhu, Huiqun; Li, Yi; Li, Yuming; Huang, Yize; Tong, Guoxiang; Fang, Baoying; Zheng, Qiuxin; Li, Liu; Shen, Yujian

2012-10-01

VO2 thin films were prepared on soda-lime glass substrates by DC magnetron sputtering at room temperature using vanadium target and post annealing in air. X-ray diffraction and FTIR spectroscopy analyses showed that the films obtained at the optimized parameters have high VO2 (011) orientation. Both low temperature deposition and post annealing method were beneficial to grow the nano-films with pure VO2 phase-structure and composition. Metalinsulator transition properties of the VO2 films in terms of infrared transmittance, transmittance variation and film thickness were investigated under varying annealing temperature. Results showed that infrared transmittance variation and transition temperature of the nano-films were significantly improved and reduced respectively. Therefore, this study was able to develop practical low-cost preparation methods for high-performance intelligent energy-saving thin films.
The Evolution of Transition Region Loops Using IRIS and AIA

NASA Technical Reports Server (NTRS)

Winebarger, Amy R.; DePontieu, Bart

2014-01-01

Over the past 50 years, the model for the structure of the solar transition region has evolved from a simple transition layer between the cooler chromosphere to the hotter corona to a complex and diverse region that is dominated by complete loops that never reach coronal temperatures. The IRIS slitjaw images show many complete transition region loops. Several of the "coronal" channels in the SDO AIA instrument include contributions from weak transition region lines. In this work, we combine slitjaw images from IRIS with these channels to determine the evolution of the loops. We develop a simple model for the temperature and density evolution of the loops that can explain the simultaneous observations. Finally, we estimate the percentage of AIA emission that originates in the transition region.
Frustrated magnetism and caloric effects in Mn-based antiperovskite nitrides: Ab initio theory

NASA Astrophysics Data System (ADS)

Zemen, J.; Mendive-Tapia, E.; Gercsi, Z.; Banerjee, R.; Staunton, J. B.; Sandeman, K. G.

2017-05-01

We model changes of magnetic ordering in Mn-based antiperovskite nitrides driven by biaxial lattice strain at zero and at finite temperature. We employ a noncollinear spin-polarized density functional theory to compare the response of the geometrically frustrated exchange interactions to a tetragonal symmetry breaking (the so called piezomagnetic effect) across a range of Mn3AN (A = Rh, Pd, Ag, Co, Ni, Zn, Ga, In, Sn) at zero temperature. Building on the robustness of the effect we focus on Mn3GaN and extend our study to finite temperature using the disordered local moment (DLM) first-principles electronic structure theory to model the interplay between the ordering of Mn magnetic moments and itinerant electron states. We discover a rich temperature-strain magnetic phase diagram with two previously unreported phases stabilized by strains larger than 0.75% and with transition temperatures strongly dependent on strain. We propose an elastocaloric cooling cycle crossing two of the available phase transitions to achieve simultaneously a large isothermal entropy change (due to the first-order transition) and a large adiabatic temperature change (due to the second-order transition).
Observation of amorphous to crystalline phase transformation in Te substituted Sn-Sb-Se thin films

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

Chander, Ravi, E-mail: rcohri@yahoo.com

2015-05-15

Thin films of Sn-Sb-Se-Te (8 ≤ x ≤ 14) chalcogenide system were prepared by thermal evaporation technique using melt quenched bulk samples. The as-prepared thin films were found amorphous as evidenced from X-ray diffraction studies. Resistivity measurement showed an exponential decrease with temperature upto critical temperature (transition temperature) beyond which a sharp decrease was observed and with further increase in temperature showed an exponential decrease in resistivity with different activation energy. The transition temperature showed a decreasing trend with tellurium content in the sample. The resistivity measurement during cooling run showed no abrupt change in resistivity. The resistivity measurements ofmore » annealed films did not show any abrupt change revealing the structural transformation occurring in the material. The transition width showed an increase with tellurium content in the sample. The resistivity ratio showed two order of magnitude improvements for sample with higher tellurium content. The observed transition temperature in this system was found quite less than already commercialized Ge-Sb-Te system for optical and electronic memories.« 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.
Change in physical structure of a phenol-spiked sapric histosol observed by Differential Scanning Calorimetry

NASA Astrophysics Data System (ADS)

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

2014-05-01

Interactions of pollutants with soil organic matter (SOM), their fate and transformation are crucial for understanding of soil functions and properties. In past, many papers dealing with sorption of organic and inorganic compounds have been published. However, their aim was almost exceptionally fo-cused on the pollutants themselves, determination of sorption isotherms and influence of external factors, while the change in SOM supramolecular structure was usually ignored. The SOM structure is, however, very important, since the adsorbed pollutant might have a significant influence on soil stability and functions. Differential scanning calorimetry (DSC) represents a technique, which has been successfully used to analyze the physical structure and physico-chemical aging of SOM. It has been found out that water molecules progressively stabilize SOM (water molecule bridge (WaMB)) (Schaumann & Bertmer 2008). Those bridges connect and stabilize SOM and can be disrupted at higher temperature (WaMB transition; (Kunhi Mouvenchery et al. 2013; Schaumann et al. 2013). In the same temperature region melting of aliphatic moieties can be observed (Hu et al. 2000; Chilom & Rice 2005; Kucerik et al. submitted 2013). In this work, we studied the effect of phenol on the physical structure of sapric histosol. Phenol was dissolved in various solvents (water, acetone, hexane, methanol) and added to soils. After the evaporation of solvents by air drying, the sample was equilibrated at 76% relative humidity for 3 weeks. Using DSC, we investigated the influence of phenol on histosol structure and time dependence of melting temperature of aliphatic moieties and WaMB transition. While addition of pure organic solvent only resulted in slightly increased transition temperatures, both melting temperature and WaMB transition temperature were significantly reduced in most cases if phenol was dissolved in these solvents. Water treatment caused a decrease in WaMB transition temperature but increased melting temperature. During the 150 days of physico-chemical aging, an increase in WaMB transition and melting temperature of aliphatic crystallites was was observed. Several types of treatments contrasting with this development were attributed to specific solvent -phenol interactions and will be discussed in this contribution. The results indicate that after introduction of phenol and during the consequent relaxation of the SOM structure, the re-formation of water molecule bridges is significantly reduced and decelerated. WaMB has been suggested as one SOM stabilizing mechanism (Schaumann & Bertmer 2008); the incorporation of phenol destabilizes the physical structure of SOM. It is assumed that phenol can penetrate into the WaMB hotspots, competes with water and/or disrupts WaMB or participate in WaMB formation. Simultaneously, phenol can penetrate and irreversibly change also the aliphatic crystallites, which are traditionally not considered being actively involved in sorption processes. It furthermore could compete with the organic matter for the hydration water. In this contribution, we will discuss these mechanisms. The results clearly demonstrate the potential of DSC to probe labile (physical) structures in soil organic matter and to elucidate interaction of organic chemicals with SOM moieties. References Chilom, G. & Rice, J.A. (2005). Glass transition and crystallite melting in natural organic matter. Organic Geochemistry, 36, 1339-1346. Hu, W.-G.; Mao, J.; Xing, B. & Schmidt-Rohr, K. (2000). Poly(methylene) crystallites in humic substances detected by Nuclear Magnetic Resonance. Environmental Science and Technology, 34, 530-534. Kucerik, J.; Schwarz, J.; Jaeger, A.; Bertmer, M. & Schaumann, G. (submitted 2013). Character of transitions causing physicochemical aging of a sapric histosol. Kunhi Mouvenchery, Y.; Jaeger, A.; Aquino, A.J.A.; Tunega, D.; Diehl, D.; Bertmer, M. & Schaumann, G.E. (2013). Restructuring of a peat in interaction with multivalent cations: Effect of cation type and aging time. PLoS ONE, 8, e65359. Schaumann, G.E. & Bertmer, M. (2008). Do water molecules bridge soil organic matter molecule segments? European Journal of Soil Science, 59, 423-429. Schaumann, G.E.; Gildemeister, D.; Kunhi Mouvenchery, Y.; Spielvogel, S. & Diehl, D. (2013). Interactions between cations and water molecule bridges in soil organic matter. Journal of Soils and Sediments, 13, 1579-1588.
Structures, phase transitions and microwave dielectric properties of the 6H perovskites Ba 3BSb 2O 9, B=Mg, Ca, Sr, Ba

NASA Astrophysics Data System (ADS)

Ling, Chris D.; Rowda, Budwy; Avdeev, Maxim; Pullar, Robert

2009-03-01

We present a complete temperature-composition phase diagram for Ba 3BSb 2O 9, B=Mg, Ca, Sr, Ba, along with their electrical behavior as a function of B. These compounds have long been recognized as 6H-type perovskites, but (with the exception of B=Mg) their exact structures and properties were unknown due to their low symmetries, temperature-dependent phase transitions, and difficulties in synthesizing pure samples. The full range of possible space group symmetries is observed, from ideal hexagonal P6 3/ mmc to monoclinic C2/ c to triclinic P1¯. Direct second-order transitions between these phases are plausible according to group theory, and no evidence was seen for any further intermediate phases. The phase diagram with respect to temperature and the effective ionic radius of B is remarkably symmetrical for B=Mg, Ca, and Sr. For B=Ba, a first-order phase transition to a locally distorted phase allows a metastable hexagonal phase to persist to lower temperatures than expected before decomposing around 600 K. Electrical measurements revealed that dielectric permittivity corrected for porosity does not change significantly as a function of B and is in a good agreement with the values predicted by the Clausius-Mossotti equation.
Atomic structure considerations for the low-temperature opacity of Sn

DOE PAGES

Colgan, J.; Kilcrease, D. P.; Abdallah, J.; ...

2017-03-31

Here, we have begun a preliminary investigation into the opacity of Sn at low temperatures (< 50 eV). The emissivity and opacity of Sn is a crucial factor in determining the utility of Sn in EUV lithography, with numerous industrial implications. To this end, we have been exploring the accuracy of some approximations used in opacity models for the relevant ion stages of Sn (neutral through ~ 18 times ionized). We also find that the use of intermediate-coupling, as compared to full configuration-interaction, is not adequate to obtain accurate line positions of the important bound-bound transitions in Sn. One requiresmore » full configuration-interaction to properly describe the strong mixing between the various n=4 sub-shells that give rise to the Δn= 0 transitions that dominate the opacity spectrum at low temperatures. Furthermore, since calculations that include full configuration-interaction for large numbers of configurations quickly become computationally prohibitive, we have explored hybrid calculations, in which full configuration-interaction is retained for the most important transitions, while intermediate-coupling is employed for all other transitions. After extensive exploration of the atomic structure properties, local-thermodynamic-equilibrium (LTE) opacities are generated using the ATOMIC code at selected temperatures and densities and compared to experiment.« less
The effect of pressure and temperature on the magnetic and magnetocaloric properties of an MnNi0.9Ge1.1 alloy

NASA Astrophysics Data System (ADS)

Das, S. C.; Mandal, K.; Dutta, P.; Pramanick, S.; Chatterjee, S.

2018-02-01

The magnetic and magnetocaloric properties of a self-doped MnNiGe alloy of nominal composition MnNi0.9Ge1.1 have been investigated in ambient as well as in high pressure conditions. It orders ferromagnetically below around 225 K and undergoes first order martensitic phase transition (MPT) to an antiferromagnetic (AFM) martensite phase below 147 K. This self-doping results in a significant decrease in the lattice volume and hence the Mn-Mn intra-layer distance which induces ferromagnetism (FM) in otherwise AFM alloys. MPT affects this FM ordering and the alloy becomes predominantly AFM in nature below the structural transition temperature. The observed values of the magnetocaloric effects (MCE) are reasonably large at the magnetic (-5.5 J kg-1 K-1 for magnetic field changing from 0 to 50 kOe around 210 K) and structural (8.3 J kg-1 K-1 for magnetic field changing from 0 to 50 kOe around 136 K) transition temperatures in ambient condition. MCE is found to decrease with increasing external hydrostatic pressure (P) at MPT region, whilst this external P has vanishingly small effect on MCE around the magnetic transition temperature.
Atomic structure considerations for the low-temperature opacity of Sn

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

Colgan, J.; Kilcrease, D. P.; Abdallah, J.

Here, we have begun a preliminary investigation into the opacity of Sn at low temperatures (< 50 eV). The emissivity and opacity of Sn is a crucial factor in determining the utility of Sn in EUV lithography, with numerous industrial implications. To this end, we have been exploring the accuracy of some approximations used in opacity models for the relevant ion stages of Sn (neutral through ~ 18 times ionized). We also find that the use of intermediate-coupling, as compared to full configuration-interaction, is not adequate to obtain accurate line positions of the important bound-bound transitions in Sn. One requiresmore » full configuration-interaction to properly describe the strong mixing between the various n=4 sub-shells that give rise to the Δn= 0 transitions that dominate the opacity spectrum at low temperatures. Furthermore, since calculations that include full configuration-interaction for large numbers of configurations quickly become computationally prohibitive, we have explored hybrid calculations, in which full configuration-interaction is retained for the most important transitions, while intermediate-coupling is employed for all other transitions. After extensive exploration of the atomic structure properties, local-thermodynamic-equilibrium (LTE) opacities are generated using the ATOMIC code at selected temperatures and densities and compared to experiment.« less
Uniform Atmospheric Retrievals of Ultracool Late-T and Early-Y dwarfs

NASA Astrophysics Data System (ADS)

Garland, Ryan; Irwin, Patrick

2017-10-01

A significant number of ultracool (<600K) extrasolar objects have been discovered in the past decade thanks to wide-field surveys such as WISE. These objects present a perfect testbed for examining the evolution of atmospheric structure as we transition from typically hot extrasolar temperatures to the temperatures found within our Solar System.By examining these types of objects with a uniform retrieval method, we hope to elucidate any trends and (dis)similarities found in atmospheric parameters, such as chemical abundances, temperature-pressure profile, and cloud structure, for a sample of 7 ultracool brown dwarfs as we transition from hotter (~700K) to colder objects (~450K).We perform atmospheric retrievals on two late-T and five early-Y dwarfs. We use the NEMESIS atmospheric retrieval code coupled to a Nested Sampling algorithm, along with a standard uniform model for all of our retrievals. The uniform model assumes the atmosphere is described by a gray radiative-convective temperature profile, (optionally) a gray cloud, and a number of relevant gases. We first verify our methods by comparing it to a benchmark retrieval for Gliese 570D, which is found to be consistent. Furthermore, we present the retrieved gaseous composition, temperature structure, spectroscopic mass and radius, cloud structure and the trends associated with decreasing temperature found in this small sample of objects.
In-situ High-energy X-ray Diffraction Study of the Local Structure of Supercooled Liquid Si

NASA Technical Reports Server (NTRS)

Lee, G. W.; Kim, T. H.; Sieve, B.; Gangopadhyay, A. K.; Hyers, R. W.; Rathz, T. J.; Rogers, J. R.; Robinson, D. S.; Kelton, K. F.; Goldman, A. I.

2005-01-01

While changes in the coordination number for liquid silicon upon supercooling, signaling an underlying liquid-liquid phase transition, have been predicted, x-ray and neutron measurements have produced conflicting reports. In particular some studies have found an increase in the first shell coordination as temperature decreases in the supercooled regime, while others have reported increases in the coordination number with decreasing temperature. Employing the technique of electrostatic levitation coupled with high energy x-ray diffraction (125 keV), and rapid data acquisition (100ms collection times) using an area detector, we have obtained high quality structural data more deeply into the supercooled regime than has been possible before. No change in coordination number is observed in this temperature region, calling into question previous experimental claims of structural evidence for the existence of a liquid-liquid phase transition.
Temperature-dependent self-assembly and rheological behavior of a thermoreversible pmma-P n BA-PMMA triblock copolymer gel

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

Zabet, Mahla; Mishra, Satish; Boy, Ramiz

Self-assembly and mechanical properties of triblock copolymers in a mid-block selective solvent are of interest in many applications. Herein, we report physical assembly of an ABA triblock copolymer, [PMMA–PnBA–PMMA] in two different mid-block selective solvents, n-butanol and 2-ethyl-1-hexanol. Gel formation resulting from end-block associations and the corresponding changes in mechanical properties have been investigated over a temperature range of -80 °C to 60 °C, from near the solvent melting points to above the gelation temperature. Shear-rheometry, thermal analysis, and small-angle neutron scattering data reveal formation and transition of structure in these systems from a liquid state to a gel statemore » to a percolated cluster network with decrease in temperature. The aggregated PMMA end-blocks display a glass transition temperature. Our results provide new understanding into the structural changes of a self-assembled triblock copolymer gel over a large length scale and wide temperature range.« less
Coupling of Crystal Structure and Magnetism in the Layered, Ferromagnetic Insulator CrI 3

DOE PAGES

McGuire, Michael A.; Dixit, Hemant; Cooper, Valentino R.; ...

2014-12-23

Here, we examine the crystallographic and magnetic properties of single crystals of CrI 3, an easily cleavable, layered and insulating ferromagnet with a Curie temperature of 61 K. Our X-ray diffraction studies reveal a first-order crystallographic phase transition occurring near 210–220 K upon warming, with significant thermal hysteresis. The low-temperature structure is rhombohedral (Rmore » $$\\bar{3}$$, BiI 3-type) and the high-temperature structure is monoclinic (C2/m, AlCl 3-type). Evidence for coupling between the crystallographic and magnetic degrees of freedom in CrI 3 was found; we observed an anomaly in the interlayer spacing at the Curie temperature and an anomaly in the magnetic susceptibility at the structural transition. First-principles calculations reveal the importance of proper treatment of the long-ranged interlayer forces, and van der Waals density functional theory does an excellent job of predicting the crystal structures and their relative stability. Our calculations suggest that the ferromagnetic order found in the bulk material may persist into monolayer form, suggesting that CrI 3 and other chromium trihalides may be promising materials for spintronic and magnetoelectronic research.« less
Structural and low temperature transport properties of Fe2B and FeB systems at high pressure

NASA Astrophysics Data System (ADS)

Kumar, P. Anand; Satya, A. T.; Reddy, P. V. Sreenivasa; Sekar, M.; Kanchana, V.; Vaitheeswaran, G.; Mani, Awadhesh; Kalavathi, S.; Shekar, N. V. Chandra

2017-10-01

The evolution of crystal structure and the ground state properties of Fe2B and FeB have been studied by performing high pressure X-ray diffraction up to a pressure of ∼24 GPa and temperature dependent (4.2-300 K range) high-pressure resistivity measurements up to ∼ 2 GPa. While a pressure induced reversible structural phase transition from tetragonal to orthorhombic structure is observed at ∼6.3 GPa in Fe2B, FeB has been found to be stable in its orthorhombic phase up to the pressure of 24 GPa. In the case of Fe2B, both parent and daughter phases coexist beyond the transition pressure. The bulk modulus of FeB and Fe2B (tetragonal) have been found to be 248 GPa and 235 GPa respectively. First principle electronic structure calculations have been performed using the present experimental inputs and the calculated ground state properties agree quite well with the major findings of the experiments. Debye temperature extracted from the analysis of low temperature resistivity data is observed to decrease with pressure indicating softening of phonons in both the systems.
Strain and order-parameter coupling in Ni-Mn-Ga Heusler alloys from resonant ultrasound spectroscopy

NASA Astrophysics Data System (ADS)

Salazar Mejía, C.; Born, N.-O.; Schiemer, J. A.; Felser, C.; Carpenter, M. A.; Nicklas, M.

2018-03-01

Resonant ultrasound spectroscopy and magnetic susceptibility experiments have been used to characterize strain coupling phenomena associated with structural and magnetic properties of the shape-memory Heusler alloy series Ni50 +xMn25 -xGa25 (x =0 , 2.5, 5.0, and 7.5). All samples exhibit a martensitic transformation at temperature TM and ferromagnetic ordering at temperature TC, while the pure end member (x =0 ) also has a premartensitic transition at TP M, giving four different scenarios: TC>TP M>TM,TC>TM without premartensitic transition, TC≈TM , and TC
Structural transition and orbital glass physics in near-itinerant CoV 2O 4

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

Reig-i-Plessis, D.; Casavant, D.; Garlea, Vasile O.

2016-01-25

In this study, the ferrimagnetic spinel CoV 2O 4 has been a topic of intense recent interest, both as a frustrated insulator with unquenched orbital degeneracy and as a near-itinerant magnet which can be driven metallic with moderate applied pressure. Here, we report on our recent neutron di raction and inelastic scattering measurements on powders with minimal cation site disorder. Our main new result is the identification of a weak (Δa/a ~ 10 –4), first order structural phase transition at T* = 90 K, the same temperature where spin canting was seen in recent single crystal measurements. This transition ismore » characterized by a short-range distortion of oxygen octahedral positions, and inelastic data further establish a weak 1.25meV spin gap at low temperature. Together, these findings provide strong support for the local orbital picture and the existence of an orbital glass state at temperatures below T*.« less
Observation of ferroelastic domains in layered magnetic compounds using birefringence imaging

NASA Astrophysics Data System (ADS)

Miura, Yoko; Okumura, Kazuya; Manaka, Hirotaka

2018-03-01

The two-dimensional Heisenberg antiferromagnet (C2H5NH3)2CuCl4 is a candidate compound for the coexistence of ferroelectricity and ferroelasticity; however, the microscopic observations of multiferroic domains may still be unclear. In-plane birefringence imaging measurements were performed to observe the manner in which the ferroelectric and the ferroelastic domains change during phase transitions between 15 K and 300 K. It was found that 90° ferroelastic domains appeared in the ab-plane at 300 K. As the temperature decreased toward 15 K, each domain inverted at a certain temperature (T a) without structural or magnetic phase transitions. The value of T a was found to be significantly influenced by external stresses; therefore, birefringence imaging techniques are useful for investigating variations in ferroelastic domains with temperature. Furthermore, a structural phase transition from orthorhombic to monoclinic or triclinic occurred at 230 ~ 240 K; however, no spontaneous polarization appeared in the ab-plane over the entire investigated range.
Temperature-Controlled High-Speed AFM: Real-Time Observation of Ripple Phase Transitions.

PubMed

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

2016-11-01

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

NASA Astrophysics Data System (ADS)

Tiwari, Subodh; Mishra, Ankit; Sheng, Chunyang; Rajak, Pankaj; Kalia, Rajiv; Nakano, Aiichiro; Vashishta, Priya

The heat resistance of bacterial spores directly correlates to the protoplast dehydration and presence of dipicolinic acid (DPA) and its associated metal salts at the core. Bacteria's structural integrity in moist heat conferred by high concentration of DPA and calcium DPA salts depends on the properties are additional water molecules and temperature. In our reactive MD simulations, we characterize different possible phases and the transport properties of water molecules. We observed solid-gel and gel-liquid phase transitions of the hydrated Ca-DPA system. These simulations reveal monotonically decreasing solid-gel-liquid transition temperatures with increasing cell hydration, reflecting the experimental trend of moist-heat resistance of bacterial spores. We also observed that the calcification of bacterial spores further increases the transition temperatures. This research is supported by DTRA Grant No. HDTRA1-14-1-0074.
Phase diagram of the ultrafast photoinduced insulator-metal transition in vanadium dioxide

NASA Astrophysics Data System (ADS)

Cocker, T. L.; Titova, L. V.; Fourmaux, S.; Holloway, G.; Bandulet, H.-C.; Brassard, D.; Kieffer, J.-C.; El Khakani, M. A.; Hegmann, F. A.

2012-04-01

We use time-resolved terahertz spectroscopy to probe the ultrafast dynamics of the insulator-metal phase transition induced by femtosecond laser pulses in a nanogranular vanadium dioxide (VO2) film. Based on the observed thresholds for characteristic transient terahertz dynamics, a phase diagram of critical pump fluence versus temperature for the insulator-metal phase transition in VO2 is established for the first time over a broad range of temperatures down to 17 K. We find that both Mott and Peierls mechanisms are present in the insulating state and that the photoinduced transition is nonthermal. We propose a critical-threshold model for the ultrafast photoinduced transition based on a critical density of electrons and a critical density of coherently excited phonons necessary for the structural transition to the metallic state. As a result, evidence is found at low temperatures for an intermediate metallic state wherein the Mott state is melted but the Peierls distortion remains intact, consistent with recent theoretical predictions. Finally, the observed terahertz conductivity dynamics above the photoinduced transition threshold reveal nucleation and growth of metallic nanodomains over picosecond time scales.
Structural study of polymorphism in methylprednisolone aceponate

NASA Astrophysics Data System (ADS)

Knyazev, A. V.; Somov, N. V.; Shipilova, A. S.; Gusarova, E. V.; Knyazeva, S. S.; Stepanova, O. V.; Chuprunov, E. V.

2017-08-01

The crystal structures of methylprednisolone aceponate were determined by X-ray diffraction analysis at temperatures 90 K and 150 K: space group P212121, a = 14.8592(2), b = 19.6844(5), c = 26.1626(4) Å, Z = 12; R = 0.0598 (T = 90 K); space group P212121, a = 6.57348(14), b = 14.8295(3), c = 26.2214(5) Å, Z = 4; R = 0.0518 (T = 150 K). Features of structural changes in the phase transition were revealed. The abrupt change in the unit cell parameters in the phase transition was shown by low-temperature X-ray powder. The methods of degree of invariance of crystal electron density and molecular Voronoi-Dirichlet polyhedra were used for the analysis of polymorphism in methylprednisolone aceponate. The atomic structure at 90 K have a translational pseudosymmetry of electron density η = 0.329(1). The decrease of number of intermolecular contacts in the high-temperature modification due to rupture of intermolecular non-valence contacts C/O was observed.
Bose–Einstein condensation versus Dicke–Hepp–Lieb transition in an optical cavity

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

Piazza, Francesco, E-mail: francesco.piazza@ph.tum.de; Strack, Philipp; Zwerger, Wilhelm

We provide an exact solution for the interplay between Bose–Einstein condensation and the Dicke–Hepp–Lieb self-organization transition of an ideal Bose gas trapped inside a single-mode optical cavity and subject to a transverse laser drive. Based on an effective action approach, we determine the full phase diagram at arbitrary temperature, which features a bi-critical point where the transitions cross. We calculate the dynamically generated band structure of the atoms and the associated suppression of the critical temperature for Bose–Einstein condensation in the phase with a spontaneous periodic density modulation. Moreover, we determine the evolution of the polariton spectrum due to themore » coupling of the cavity photons and the atomic field near the self-organization transition, which is quite different above or below the Bose–Einstein condensation temperature. At low temperatures, the critical value of the Dicke–Hepp–Lieb transition decreases with temperature and thus thermal fluctuations can enhance the tendency to a periodic arrangement of the atoms. -- Highlights: •Atoms inside a driven cavity can undergo two transitions: self-organization and BEC. •The phase diagram has four phases which coexist at a bi-critical point. •Atom–cavity coupling creates a dynamical lattice for the atoms. •Finite temperature can enhance the tendency towards self-organization. •We calculate the detailed spectrum of the polaritonic excitations.« less
Paramagnetic-to-nonmagnetic transition in antiperovskite nitride Cr3GeN studied by 14N-NMR and µSR

NASA Astrophysics Data System (ADS)

Takao, K.; Liu, Z.; Uji, K.; Waki, T.; Tabata, Y.; Watanabe, I.; Nakamura, H.

2017-06-01

The antiperovskite-related nitride Cr3GeN forms a tetragonal structure with the space group P\\bar{4}{2}1m at room temperature. It shows a tetragonal (P\\bar{4}{2}1m) to tetragonal (I4/mcm) structural transition with a large hysteresis at 300-400 K. The magnetic susceptibility of Cr3GeN shows Curie-Weiss type temperature dependence at high temperature, but is almost temperature-independent below room temperature. We carried out µSR and 14N-NMR microscopy measurements to reveal the magnetic ground state of Cr3GeN. Gradual muon spin relaxation, which is nearly temperature-independent below room temperature, was observed, indicating that Cr3GeN is magnetically inactive. In the 14N-NMR measurement, a quadrupole-split spectrum was obtained at around 14 K = 0. The temperature dependence of 14(1/T1) satisfies the Korringa relation. These experimental results indicate that the ground state of Cr3GeN is Pauli paramagnetic, without antiferromagnetic long-range order.

Role of SiO2 coating in multiferroic CoCr2O4 nanoparticles

NASA Astrophysics Data System (ADS)

Kamran, M.; Ullah, Asmat; Mehmood, Y.; Nadeem, K.; Krenn, H.

2017-02-01

Effect of silica (SiO2) coating concentration on structural and magnetic properties of multiferroic cobalt chromite (CoCr2O4) nanoparticles have been studied. The nanoparticles with average crystallite size in the range 19 to 28 nm were synthesised by sol-gel method. X-ray diffraction (XRD) analysis has verified the composition of single-phase cubic normal spinel structure of CoCr2O4 nanoparticles. The average crystallite size and cell parameter decreased with increasing SiO2 concentration. TEM image revealed that the shape of nanoparticles was non-spherical. Zero field cooled/field cooled (ZFC/FC) curves revealed that nanoparticles underwent a transition from paramagnetic (PM) state to collinear short-range ferrimagnetic (FiM) state, and this PM-FiM transition temperature decreased from 101 to 95 K with increasing SiO2 concentration or decreasing crystallite size. A conical spin state at Ts = 27 K was also observed for all the samples which decreased with decreasing average crystallite size. Low temperature lock-in transition was also observed in these nanoparticles at 12 K for uncoated nanoparticles which slightly shifted towards low temperature with decreasing average crystallite size. Saturation magnetization (Ms) showed decreasing trend with increasing SiO2 concentration, which was due to decrease in average crystallite size of nanoparticles and enhanced surface disorder in smaller nanoparticles. The temperature dependent AC-susceptibility also showed the decrease in the transition temperature (Tc), broadening of the Tc peak and decrease in magnetization with increasing SiO2 concentration or decreasing average crystallite size. In summary, the concentration of SiO2 has significantly affected the structural and magnetic properties of CoCr2O4 nanoparticles.
Finite-temperature lattice dynamics and superionic transition in ceria from first principles

NASA Astrophysics Data System (ADS)

Klarbring, Johan; Skorodumova, Natalia V.; Simak, Sergei I.

2018-03-01

Ab initio molecular dynamics (AIMD) in combination with the temperature dependent effective potential (TDEP) method has been used to go beyond the quasiharmonic approximation and study the lattice dynamics in ceria, CeO2, at finite temperature. The results indicate that the previously proposed connection between the B1 u phonon mode turning imaginary and the transition to the superionic phase in fluorite structured materials is an artifact of the failure of the quasiharmonic approximation in describing the lattice dynamics at elevated temperatures. We instead show that, in the TDEP picture, a phonon mode coupling to the Eu mode prevents the B1 u mode from becoming imaginary. We directly observe the superionic transition at high temperatures in our AIMD simulations and find that it is initiated by the formation of oxygen Frenkel pairs (FP). These FP are found to form in a collective process involving simultaneous motion of two oxygen ions.
An unusual metallic behavior in a Ag4SSe single crystal

NASA Astrophysics Data System (ADS)

Matteppanavar, Shidaling; Bui, Nguyen Hai An; van Smaalen, Sander; Thamizhavel, A.; Ramakrishnan, S.

2018-04-01

We report the magnetic susceptibility, resistivity and heat capacity measurements on high quality single crystalline tetra silver sulphoselenide (Ag4SSe). The magnetic susceptibility and resistivity measurements show anomalies around 260 K. The large diamagnetic drop with hysteresis at the transition implies a first order transition. Such a diamagnetic drop cannot be ascribed to the formation of charge density wave (CDW) since the temperature dependence of the resistivity shows no upturn at this transition. Infact the resistivity is decreasing with decreasing temperature, indicating a metallic behavior. However, unlike normal metals, the resistivity is almost temperature independent in the temperature range from 4-180 K. Usually, when one observes a diamagnetic transition, it is assumed to be due to a drop in the density of states at the Fermi level which leads to the decrease in the Pauli paramagnetic susceptibility. Such a decrease in the density of states often results in an increase in resistivity unless mobility of the charge carriers changes significantly. Hence, we believe that in Ag4SSe, the structural transition causes an unusual Fermi surface reconstruction which in turn leads to a strange metallic behavior at low temperatures.
Stability of rhombohedral phases in vanadium at high-pressure and high-temperature: first-principles investigations

NASA Astrophysics Data System (ADS)

Wang, Yi X.; Wu, Q.; Chen, Xiang R.; Geng, Hua Y.

2016-09-01

The pressure-induced transition of vanadium from BCC to rhombohedral structures is unique and intriguing among transition metals. In this work, the stability of these phases is revisited by using density functional theory. At finite temperatures, a novel transition of rhombohedral phases back to BCC phase induced by thermal electrons is discovered. This reentrant transition is found not driven by phonons, instead it is the electronic entropy that stabilizes the latter phase, which is totally out of expectation. Parallel to this transition, we find a peculiar and strong increase of the shear modulus C44 with increasing temperature. It is counter-intuitive in the sense that it suggests an unusual harding mechanism of vanadium by temperature. With these stability analyses, the high-pressure and finite-temperature phase diagram of vanadium is proposed. Furthermore, the dependence of the stability of RH phases on the Fermi energy and chemical environment is investigated. The results demonstrate that the position of the Fermi level has a significant impact on the phase stability, and follows the band-filling argument. Besides the Fermi surface nesting, we find that the localization/delocalization of the d orbitals also contributes to the instability of rhombohedral distortions in vanadium.
Influence of La doping on structural and dielectric properties of SrBi2Nb2O9 ceramics

NASA Astrophysics Data System (ADS)

Verma, Maya; Sreenivas, K.; Gupta, Vinay

2009-01-01

Lanthanum doped SrBi2Nb2O9 ceramics with the chemical formula SrBi2-xLaxNb2O9 (SBLN) (x =0-0.5) have been prepared through conventional solid state route. X-ray diffraction reveals the shrinkage of unit cell of strontium bismuth niobate with incorporation of La3+ dopant, having no lone pair electrons. Shifting of Raman phonon modes indicates the reduced rattling space of NbO6 octahedra with increase in La doping concentration. Further, the softening of lowest frequency phonon mode with increasing x in SBLN shows the transition from ferroelectric to paraelectric at room temperature. The dielectric properties for all the compositions are studied as a function of temperature (25 to 500 °C) over the frequency range of 10 kHz-1 MHz. With increase in lanthanum doping concentration the phase transition becomes diffused and transition temperature gets shifted toward lower temperature. A phase transition from normal ferroelectric to paraelectric has been observed via relaxor-type ferroelectrics with increase in x. The frequency dependence of transition temperature was studied in terms of Vogel-Fulcher relation for SBLN (x =0.4).
Localized to itinerant transition of f electrons in ordered Ce films on W(110)

NASA Astrophysics Data System (ADS)

Chen, Q. Y.; Feng, W.; Xie, D. H.; Lai, X. C.; Zhu, X. G.; Huang, L.

2018-04-01

A key issue to understand the driving force and underlying physics in the isostructural γ -α transition in Cerium is the character of the 4 f states, whether it is localized or itinerant. Here the surface topography and electronic structure of the well-ordered Ce metal films on a W(110) substrate were investigated by using scanning tunneling microscopy, angle-resolved photoemission spectroscopy and density functional theory, and single-site dynamical mean-field theory calculations. Three nearly flat f bands can be observed, and a weakly dispersive quasiparticle band near the Fermi level has been directly observed at low temperature, indicating the hybridization between f electrons and conduction electrons in the low-temperature α phase. The hybridization strength becomes weaker upon increasing temperature, and the f electrons become almost fully localized at 300 K in the high-temperature γ phase. The observed localized-to-itinerant transition of the f electrons with decreasing temperature gives direct experimental proof for the changes of the 4 f character in the isostructural γ -α phase transition. Our results suggest that the character of the f electrons plays a crucial role during the γ -α phase transition.
On the molecular origin of the cooperative coil-to-globule transition of poly(N-isopropylacrylamide) in water† †Electronic supplementary information (ESI) available: Stereochemistry and initial conformation of PNIPAM 30-mer; pair distribution functions of PNIPAM methyl groups; average time of transitions of dihedral angles; distribution of methyl dihedral angles; temperature dependence of average number of hydration water molecules; correlation between hydrogen bonding of water molecules per repeating unit in the FHS and end to end distance and correlation between PNIPAM–water hydrogen bonding and end to end distance. Time evolution of PNIPAM with the first hydration shell: movie FHSpnipam.avi. See DOI: 10.1039/c8cp00537k

PubMed Central

Zaccarelli, E.

2018-01-01

By means of atomistic molecular dynamics simulations we investigate the behaviour of poly(N-isopropylacrylamide), PNIPAM, in water at temperatures below and above the lower critical solution temperature (LCST), including the undercooled regime. The transition between water soluble and insoluble states at the LCST is described as a cooperative process involving an intramolecular coil-to-globule transition preceding the aggregation of chains and the polymer precipitation. In this work we investigate the molecular origin of such cooperativity and the evolution of the hydration pattern in the undercooled polymer solution. The solution behaviour of an atactic 30-mer at high dilution is studied in the temperature interval from 243 to 323 K with a favourable comparison to available experimental data. In the water soluble states of PNIPAM we detect a correlation between polymer segmental dynamics and diffusion motion of bound water, occurring with the same activation energy. Simulation results show that below the coil-to-globule transition temperature PNIPAM is surrounded by a network of hydrogen bonded water molecules and that the cooperativity arises from the structuring of water clusters in proximity to hydrophobic groups. Differently, the perturbation of the hydrogen bond pattern involving water and amide groups occurs above the transition temperature. Altogether these findings reveal that even above the LCST PNIPAM remains largely hydrated and that the coil-to-globule transition is related with a significant rearrangement of the solvent in the proximity of the surface of the polymer. The comparison between the hydrogen bonding of water in the surrounding of PNIPAM isopropyl groups and in the bulk displays a decreased structuring of solvent at the hydrophobic polymer–water interface across the transition temperature, as expected because of the topological extension along the chain of such interface. No evidence of an upper critical solution temperature behaviour, postulated in theoretical and thermodynamics studies of PNIPAM aqueous solution, is observed in the low temperature domain. PMID:29619464
Effect of dilution in the cobalt subsystem on phase transitions in rare-earth cobaltites RBaCo4- x M x O7 (R = Dy-Er, Yb, Y; M = Al, Zn)

NASA Astrophysics Data System (ADS)

Kazei, Z. A.; Snegirev, V. V.; Kozeeva, L. P.; Kameneva, M. Yu.

2016-01-01

We have experimentally studied the structural and elastic characteristics of rare-earth cobaltites RBaCo4- x M x O7 (R = Dy-Er, Yb, Y), in which cobalt ions are partly substituted by diamagnetic Al or Zn ions. It was found that small substitution of Co3+ ions by Al3+ ions in the YbRBaCo4- x M x O7 system ( x = 0.1, 0.2, 0.5) leads to a rapid decrease and smearing of Δ E( T) /E 0 anomalies of the Young's modulus in the region of the structural phase transition, which is accompanied by increasing hysteresis. Pure rare-earth cobaltites RBaCo4O7 (R = Dy-Er, Y) exhibit a correlation between the room-temperature structure distortion and hysteresis on the Δ E( T)/ E 0 curve in a temperature interval of 80-280 K. In Zn-substituted cobaltites RBaCoZn3O7, both the hysteresis and Δ E( T)/ E 0 anomalies disappear, as do low-temperature sound absorption maxima. This behavior is evidence of the suppression of structural and magnetic phase transitions and the retention of only short-range correlations of the order parameter in Zn-substituted samples.
Thermodynamics and structural transition of binary atomic Bose-Fermi mixtures in box or harmonic potentials: A path-integral study

NASA Astrophysics Data System (ADS)

Kim, Tom; Chien, Chih-Chun

2018-03-01

Experimental realizations of a variety of atomic binary Bose-Fermi mixtures have brought opportunities for studying composite quantum systems with different spin statistics. The binary atomic mixtures can exhibit a structural transition from a mixture into phase separation as the boson-fermion interaction increases. By using a path-integral formalism to evaluate the grand partition function and the thermodynamic grand potential, we obtain the effective potential of binary Bose-Fermi mixtures. Thermodynamic quantities in a broad range of temperatures and interactions are also derived. The structural transition can be identified as a loop of the effective potential curve, and the volume fraction of phase separation can be determined by the lever rule. For 6Li-7Li and 6Li-41K mixtures, we present the phase diagrams of the mixtures in a box potential at zero and finite temperatures. Due to the flexible densities of atomic gases, the construction of phase separation is more complicated when compared to conventional liquid or solid mixtures where the individual densities are fixed. For harmonically trapped mixtures, we use the local density approximation to map out the finite-temperature density profiles and present typical trap structures, including the mixture, partially separated phases, and fully separated phases.
The differential emission measure of nested hot and cool magnetic loops

NASA Technical Reports Server (NTRS)

Van Hoven, G.; Mok, Y.

1993-01-01

The detailed thermal structure of the magnetized solar transition region, as measured by its differential emission measure (DEM(T)), is poorly known. Building on the fact that the solar surface is strongly magnetized and thereby structured, proposals have been made that envision a significant lower-temperature contribution to the energy balance from (ion) heat flux across an arcade of different temperature loops. In this paper, we describe a self-consistent 2D MHD simulation, which includes the full thermal effects of parallel stability and anisotropic conduction, of a nested-loop model of the thermal and magnetic structure of the transition region. We then demonstrate that the predicted DEM agrees with observations in the conceptually elusive T less than 10 exp 5 K regime.
Superfluid transition of homogeneous and trapped two-dimensional Bose gases.

PubMed

Holzmann, Markus; Baym, Gordon; Blaizot, Jean-Paul; Laloë, Franck

2007-01-30

Current experiments on atomic gases in highly anisotropic traps present the opportunity to study in detail the low temperature phases of two-dimensional inhomogeneous systems. Although, in an ideal gas, the trapping potential favors Bose-Einstein condensation at finite temperature, interactions tend to destabilize the condensate, leading to a superfluid Kosterlitz-Thouless-Berezinskii phase with a finite superfluid mass density but no long-range order, as in homogeneous fluids. The transition in homogeneous systems is conveniently described in terms of dissociation of topological defects (vortex-antivortex pairs). However, trapped two-dimensional gases are more directly approached by generalizing the microscopic theory of the homogeneous gas. In this paper, we first derive, via a diagrammatic expansion, the scaling structure near the phase transition in a homogeneous system, and then study the effects of a trapping potential in the local density approximation. We find that a weakly interacting trapped gas undergoes a Kosterlitz-Thouless-Berezinskii transition from the normal state at a temperature slightly below the Bose-Einstein transition temperature of the ideal gas. The characteristic finite superfluid mass density of a homogeneous system just below the transition becomes strongly suppressed in a trapped gas.
High pressure spectroscopic studies of phase transition in VO2

NASA Astrophysics Data System (ADS)

Basu, Raktima; Mishra, K. K.; Ravindran, T. R.; Dhara, Sandip

2018-04-01

Vanadium dioxide (VO2) exhibits a reversible first-order metal to insulator transition (MIT) at a technologically important temperature of 340K. A structural phase transition (SPT) from monoclinic M1 to rutile tetragonal R is also reported via another two intermediate phases of monoclinic M2 and triclinic T. Metastable monoclinic M2 phase of VO2 was synthesized by Mg doping in the vapour transport process. Raman spectroscopic measurements were carried out at high pressure on V1-xMgxO2 microrods. Two reversible structural phase transitions from monoclinic M2 to triclinic T at 1.6 GPa and T to monoclinic M1 at 3.2 GPa are observed and are explained by structural relaxation of the strained phases.
Intermediate orthorhombic phases in Ba-122 Iron Arsenides

NASA Astrophysics Data System (ADS)

Ruff, J. P. C.; Islam, Z.; Das, R. K.; Kuo, H.-H.; Fisher, I. R.

2013-03-01

Despite widespread interest, there are details of the tetragonal-orthorhombic structural phase transition in the iron arsenide superconductors that remain controversial. We have revisited the transition in three characteristic compositions of the canonical ``122'' family Ba(Fe/Co)2(As/P)2 using single crystal synchrotron x-ray diffraction. In the parent compound, we confirm previous observations of a sequence of structural transitions which are closely spaced in temperature, and uncover pronounced magnetoelastic effects in the intermediate orthorhombic phase. Modification of the structural transitions by doping is observed to differ significantly depending on whether the dopant is Co or P. Work performed at the Advanced Photon Source was supported by the DOE, under Contract No. DE-AC02-06CH11357.
Topological Phase Transitions in Zinc-Blende Semimetals Driven Exclusively by Electronic Temperature

NASA Astrophysics Data System (ADS)

Trushin, Egor; Görling, Andreas

2018-04-01

We show that electronic phase transitions in zinc-blende semimetals with quadratic band touching (QBT) at the center of the Brillouin zone, like GaBi, InBi, or HgTe, can occur exclusively due to a change of the electronic temperature without the need to involve structural transformations or electron-phonon coupling. The commonly used Kohn-Sham density-functional methods based on local and semilocal density functionals employing the local density approximation (LDA) or generalized gradient approximations (GGAs), however, are not capable of describing such phenomena because they lack an intrinsic temperature dependence and account for temperature only via the occupation of bands, which essentially leads only to a shift of the Fermi level without changing the shape or topology of bands. Kohn-Sham methods using the exact temperature-dependent exchange potential, not to be confused with the Hartree-Fock exchange potential, on the other hand, describe such phase transitions. A simple modeling of correlation effects can be achieved by screening of the exchange. In the considered zinc-blende compounds the QBT is unstable at low temperatures and a transition to electronic states without QBT takes place. In the case of HgTe and GaBi Weyl points of type I and type II, respectively, emerge during the transitions. This demonstrates that Kohn-Sham methods can describe such topological phase transitions provided they are based on functionals more accurate than those within the LDA or GGA. Moreover, the electronic temperature is identified as a handle to tune topological materials.
Thermal response to firefighting activities in residential structure fires: impact of job assignment and suppression tactic.

PubMed

Horn, Gavin P; Kesler, Richard M; Kerber, Steve; Fent, Kenneth W; Schroeder, Tad J; Scott, William S; Fehling, Patricia C; Fernhall, Bo; Smith, Denise L

2018-03-01

Firefighters' thermal burden is generally attributed to high heat loads from the fire and metabolic heat generation, which may vary between job assignments and suppression tactic employed. Utilising a full-sized residential structure, firefighters were deployed in six job assignments utilising two attack tactics (1. Water applied from the interior, or 2. Exterior water application before transitioning to the interior). Environmental temperatures decreased after water application, but more rapidly with transitional attack. Local ambient temperatures for inside operation firefighters were higher than other positions (average ~10-30 °C). Rapid elevations in skin temperature were found for all job assignments other than outside command. Neck skin temperatures for inside attack firefighters were ~0.5 °C lower when the transitional tactic was employed. Significantly higher core temperatures were measured for the outside ventilation and overhaul positions than the inside positions (~0.6-0.9 °C). Firefighters working at all fireground positions must be monitored and relieved based on intensity and duration. Practitioner Summary: Testing was done to characterise the thermal burden experienced by firefighters in different job assignments who responded to controlled residential fires (with typical furnishings) using two tactics. Ambient, skin and core temperatures varied based on job assignment and tactic employed, with rapid elevations in core temperature in many roles.
Critical role of the coupling between the octahedral rotation and A -site ionic displacements in PbZr O3 -based antiferroelectric materials investigated by in situ neutron diffraction

NASA Astrophysics Data System (ADS)

Lu, Teng; Studer, Andrew J.; Yu, Dehong; Withers, Ray L.; Feng, Yujun; Chen, Hua; Islam, S. S.; Xu, Zhuo; Liu, Yun

2017-12-01

This in situ neutron-diffraction study on antiferroelectric (AFE) P b0.99(N b0.02Z r0.65S n0.28T i0.05 ) O3 polycrystalline materials describes systematic structural and associated preferred orientation changes as a function of applied electric field and temperature. It is found that the pristine AFE phase can be poled into the metastable ferroelectric (FE) phase at room temperature. At this stage, both AFE and FE phases consist of modes associated with octahedral rotation and A -site ionic displacements. The temperature-induced phase transition indicates that the octahedral rotation and ionic displacements are weakly coupled in the room-temperature FE phase and decoupled in the high-temperature FE phase. However, both temperature and E -field-induced phase transitions between the AFE and high-temperature FE phase demonstrate the critical role of coupling between octahedral rotation and A -site ionic displacements in stabilizing the AFE structure, which provides not only experimental evidence to support previous theoretical calculations, but also an insight into the design and development of AFE materials. Moreover, the associated preferred orientation evolution in both AFE and FE phases is studied during the phase transitions. It is found that the formation of the preferred orientation can be controlled to tune the samples' FE and AFE properties.
Temperature and Pressure Sensors Based on Spin-Allowed Broadband Luminescence of Doped Orthorhombic Perovskite Structures

NASA Technical Reports Server (NTRS)

Eldridge, Jeffrey I. (Inventor); Chambers, Matthew D. (Inventor)

2014-01-01

Systems and methods that are capable of measuring pressure or temperature based on luminescence are discussed herein. These systems and methods are based on spin-allowed broadband luminescence of sensors with orthorhombic perovskite structures of rare earth aluminates doped with chromium or similar transition metals, such as chromium-doped gadolinium aluminate. Luminescence from these sensors can be measured to determine at least one of temperature or pressure, based on either the intense luminescence of these sensors, even at high temperatures, or low temperature techniques discussed herein.
Phase Transition in all-trans-β-Carotene Crystal: Temperature-Dependent Raman Spectra.

PubMed

da Silva, Kleber J R; Paschoal, Waldomiro; Belo, Ezequiel A; Moreira, Sanclayton G C

2015-09-24

In this study, we studied the stability of an all-trans-β-carotene single crystal using Raman spectroscopy with line excitation at 632.8 nm, in the temperature range 20–300 K. The Raman spectra exhibit clear modifications in the spectral range of the lattice and internal vibrational modes. The temperature dependence of the most intense vibrational modes ν1 (1511 cm(–1)) and ν2 (1156 cm(–1)) that are related to the C═C and C—C stretching vibrations of the polyene chain, respectively, shows an upward shift on the Raman modes. This behavior is similar to that stated in the theoretical work of Wei-Long Liu et al. We conclude that the all-trans-β-carotene crystal undergoes a temperature-induced phase transition at approximately 219 K. This transition is interpreted as a rotation experienced by β-ring groups at each end of the all-trans-β-carotene molecule around the dihedral angle. At low temperatures, the new molecular configuration affects the sliding plane of the space group C2h(5)(P2(1)/n), and the phase transition leads to an unchanged monoclinic structure; however, the original space group is possibly lowered to the space group C2. In the temperature range 200–220 K, the spectral ratio (S) of the integrated intensities of the spectral modes around the symmetric and asymmetric stretching wavenumbers of the methyl group (CH3) changes as a function of temperature in agreement with the phase transition. Furthermore, according to phase transition undergone by the all-trans-β-carotene, the thermal results obtained by differential scanning calorimetry show an exothermic process that occurs near the transition temperature assigned by the Raman spectra.
Shear response of grain boundaries with metastable structures by molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Zhang, Liang; Lu, Cheng; Shibuta, Yasushi

2018-04-01

Grain boundaries (GBs) can play a role as the favored locations to annihilate point defects, such as interstitial atoms and vacancies. It is thus highly probable that different boundary structures can be simultaneously present in equilibrium with each other in the same GB, and thus the GB achieves a metastable state. However, the structural transition and deformation mechanism of such GBs are currently not well understood. In this work, molecular dynamics simulations were carried out to study the multiple structures of a Σ5(310)/[001] GB in bicrystal Al and to investigate the effect of structural multiplicity on the mechanical and kinetic properties of such a GB. Different GB structures were obtained by changing the starting atomic configuration of the bicrystal model, and the GB structures had significantly different atomic density. For the Σ5(310) GB with metastable structures, GB sliding was the dominant mechanism at a low temperature (T = 10 K) under shear stress. The sliding mechanism resulted from the uncoordinated transformation of the inhomogeneous structural units. The nucleation of voids was observed during GB sliding at the low temperature, and the voids subsequently evolved to a nanocrack at the boundary plane. Increasing the temperature can induce the structural transition of local GB structures and can change their overall kinetic properties. GB migration with occasional GB sliding dominated the deformation mechanism at elevated temperatures (T = 300 and 600 K), and the migration process of the metastable GB structures is closely related to the thermally assisted diffusion mechanism.
Exploration of New Magnetocaloric and Multifunctional Magnetic Materials

NASA Astrophysics Data System (ADS)

Quetz, Abdiel

The magnetic properties of NiMnGe1-xAlx, Ni50Mn35(In1-xBx)15 , Ni50Mn35In14.5B0.5 (Bulk, As-Solidified and Annealed melt-spun ribbon) and RE-Infuse Carbon Nanotubes, have been studied by x-ray diffraction, differential scanning calorimetry (DSC), and magnetization measurements. Partial substitution of Al for Ge in NiMnGe1-xAl x results in a first-order magnetostructural transition (MST) from a hexagonal ferromagnetic to an orthorhombic antiferromagnetic phase at 186 K (for x = 0.09). A large magnetic entropy change of DeltaSM = -17.6 J/kg K for DeltaH = 5 T was observed in the vicinity of TM = 186 K for x = 0.09. This value is comparable to those of well-known giant magnetocaloric materials, such as Gd5Si2Ge 2, MnFeP0.45As0.55, and Ni50Mn 37Sn13. The values of the latent heat (L = 6.6 J/g) and corresponding total entropy changes (DeltaST = 35 J/kg K) have been evaluated for the MST using DSC measurements. Large negative values of DeltaS M of -5.8 and -4.8 J/kg K for DeltaH = 5 T and up to 9T in the vicinity of TC were observed for x = 0.09 and 0.085, respectively. The impact of B substitution in Ni50Mn35In 15-xBx Heusler alloys on the structural, magnetic, transport, and parameters of the magnetocaloric effect (MCE) has been studied by means of room-temperature X-ray diffraction and thermomagnetic measurements (in magnetic fields (H) up to 5 T, and in the temperature interval 5-400 K ). Direct adiabatic temperature change (DeltaTAD) measurements have been carried out for an applied magnetic field change of 1.8 T. The transition temperatures (T-x) phase diagram has been constructed for H = 0.005 T. The MCE parameters were found to be comparable to those observed in other MCE materials such as Ni50Mn34.8In14.2B and Ni 50Mn35In14X (X=In, Al, and Ge) Heusler alloys. The maximum absolute value of DeltaTAD = 2.5 K was observed at the magnetostructural transition for Ni50Mn35In 14.5B0.5. The structural phase transition temperatures, phase structure, and parameters of the magnetocaloric effect (MCE) of Ni50Mn35In 14.5B0.5 as Bulk, As-Solidified and Annealed melt-spun ribbon has been studied by means of room-temperature X-ray diffraction and thermomagnetic measurements (in magnetic fields (muoH) up to 5 T, and in the temperature interval 5-400 K). Magnetic and structural transitions in Ni50Mn35In14.5B0.5 as ribbons were found to coincide in Ni50Mn35In14.5B 0.5 bulk sample, leading to a large magnetocaloric effects associated with the first-order magnetostructural phase transition. In comparison to the bulk Ni50Mn35In14.5B0.5 alloys, both the martensitic transition temperature (TM) and Curie temperature (TC) shifted to lower temperatures. The ribbons undergo a structure transformation similar to the bulk material at the martensitic transformation. The temperature of the transformation depends strongly on lattice parameters of the ribbons. MST shows a weak broad magnetic transition at TCM 160 K, while the Curie temperature of AST TCA is 297 K. The MCE parameters were found to be comparable to those observed in other MCE materials such as Ni50Mn34.8In14.2B and Ni50Mn 35In14X (X = In, Al, and Ge) Heusler alloys. These results suggest the possibility to control the martensitic transition in Ni50 Mn35In14.5B0.5 through rapid solidification process. A comparison of magnetic properties and magnetocaloric effects in Ni50Mn35In14.5B0.5 alloys as Bulk, As-Solidified and Annealed ribbons is discussed. The magnetic properties of carbon nanotube (CNT)/Gd composites were obtained by the joining and annealing of Gd metal and CNTs at 850°C for 48h. Energy dispersive X-ray analysis shows the presence of Gd intermingled with the CNT walls with maximum and average Gd concentrations of about 20% and 4% (by weight), respectively. The Gd clusters have a non-uniform distribution and are mostly concentrated at the ends of the CNTs. A ferromagnetic-type transition at T C 320K, accompanied by jump like change in magnetization and temperature hysteresis typical for the temperature induced first order phase transitions has been observed by magnetization measurements. Gd infused into the CNTs by the annealing results in a first order paramagnetic-ferromagnetic transition at TC = 320K. (Abstract shortened by ProQuest.).

CosmoTransitions: Computing cosmological phase transition temperatures and bubble profiles with multiple fields

NASA Astrophysics Data System (ADS)

Wainwright, Carroll L.

2012-09-01

I present a numerical package (CosmoTransitions) for analyzing finite-temperature cosmological phase transitions driven by single or multiple scalar fields. The package analyzes the different vacua of a theory to determine their critical temperatures (where the vacuum energy levels are degenerate), their supercooling temperatures, and the bubble wall profiles which separate the phases and describe their tunneling dynamics. I introduce a new method of path deformation to find the profiles of both thin- and thick-walled bubbles. CosmoTransitions is freely available for public use.Program summaryProgram Title: CosmoTransitionsCatalogue identifier: AEML_v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEML_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 8775No. of bytes in distributed program, including test data, etc.: 621096Distribution format: tar.gzProgramming language: Python.Computer: Developed on a 2009 MacBook Pro. No computer-specific optimization was performed.Operating system: Designed and tested on Mac OS X 10.6.8. Compatible with any OS with Python installed.RAM: Approximately 50 MB, mostly for loading plotting packages.Classification: 1.9, 11.1.External routines: SciPy, NumPy, matplotLibNature of problem: I describe a program to analyze early-Universe finite-temperature phase transitions with multiple scalar fields. The goal is to analyze the phase structure of an input theory, determine the amount of supercooling at each phase transition, and find the bubble-wall profiles of the nucleated bubbles that drive the transitions.Solution method: To find the bubble-wall profile, the program assumes that tunneling happens along a fixed path in field space. This reduces the equations of motion to one dimension, which can then be solved using the overshoot/undershoot method. The path iteratively deforms in the direction opposite the forces perpendicular to the path until the perpendicular forces vanish (or become very small). To find the phase structure, the program finds and integrates the change in a phase's minimum with respect to temperature.Running time: Approximately 1 minute for full analysis of the two-scalar-field test model on a 2.5 GHz CPU.
Negative thermal expansion near two structural quantum phase transitions

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

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

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

Recent experimental work has revealed that the unusually strong, isotropic structural negative thermal expansion in cubic perovskite ionic insulator ScF3 occurs in excited states above a ground state tuned very near a structural quantum phase transition, posing a question of fundamental interest as to whether this special circumstance is related to the anomalous behavior. To test this hypothesis, we report an elastic and inelastic x-ray scattering study of a second system Hg2I2 also tuned near a structural quantum phase transition while retaining stoichiometric composition and high crystallinity. We find similar behavior and significant negative thermal expansion below 100 K for dimensions along the body-centered-tetragonal c axis, bolstering the connection between negative thermal expansion and zero-temperature structural transitions. We identify the common traits between these systems and propose a set of materials design principles that can guide discovery of new materials exhibiting negative thermal expansion.
Anticorrelation between polar lattice instability and superconductivity in the Weyl semimetal candidate MoTe2

NASA Astrophysics Data System (ADS)

Takahashi, H.; Akiba, T.; Imura, K.; Shiino, T.; Deguchi, K.; Sato, N. K.; Sakai, H.; Bahramy, M. S.; Ishiwata, S.

2017-03-01

The relation between the polar structural instability and superconductivity in a Weyl semimetal candidate MoTe2 has been clarified by finely controlled physical and chemical pressure. The physical pressure as well as the chemical pressure, i.e., the Se substitution for Te, enhances the superconducting transition temperature Tc at around the critical pressure where the polar structure transition disappears. From the heat capacity and thermopower measurements, we ascribe the significant enhancement of Tc at the critical pressure to a subtle modification of the phonon dispersion or the semimetallic band structure upon the polar-to-nonpolar transition. On the other hand, the physical pressure, which strongly reduces the interlayer distance, is more effective on the suppression of the polar structural transition and the enhancement of Tc as compared with the chemical pressure, which emphasizes the importance of the interlayer coupling on the structural and superconducting instability in MoTe2.
Probing the Quiet Solar Atmosphere from the Photosphere to the Corona

NASA Astrophysics Data System (ADS)

Kontogiannis, Ioannis; Gontikakis, Costis; Tsiropoula, Georgia; Tziotziou, Kostas

2018-04-01

We investigate the morphology and temporal variability of a quiet-Sun network region in different solar layers. The emission in several extreme ultraviolet (EUV) spectral lines through both raster and slot time-series, recorded by the EUV Imaging Spectrometer (EIS) on board the Hinode spacecraft is studied along with Hα observations and high-resolution spectropolarimetric observations of the photospheric magnetic field. The photospheric magnetic field is extrapolated up to the corona, showing a multitude of large- and small-scale structures. We show for the first time that the smallest magnetic structures at both the network and internetwork contribute significantly to the emission in EUV lines, with temperatures ranging from 8× 104 K to 6× 105 K. Two components of transition region emission are present, one associated with small-scale loops that do not reach coronal temperatures, and another component that acts as an interface between coronal and chromospheric plasma. Both components are associated with persistent chromospheric structures. The temporal variability of the EUV intensity at the network region is also associated with chromospheric motions, pointing to a connection between transition region and chromospheric features. Intensity enhancements in the EUV transition region lines are preferentially produced by Hα upflows. Examination of two individual chromospheric jets shows that their evolution is associated with intensity variations in transition region and coronal temperatures.
A Study of Production of Miscibility Gap Alloys with Controlled Structures

NASA Technical Reports Server (NTRS)

Parr, R. A.; Johnston, M. H.; Burka, J. A.; Davis, J. H.; Lee, J. A.

1983-01-01

Composite materials were directionally solidified using a new technique to align the constituents longitudinally along the length of the specimen. In some instances a tin coating was applied and diffused into the sample to form a high transition temperature superconducting phase. The superconducting properties were measured and compared with the properties obtained for powder composites and re-directionally solidified powder compacts. The samples which were compacted and redirectionally solidified showed the highest transition temperature and wildest transition range. This indicates that both steps, powder compaction and resolidification, determine the final superconducting properties of the material.
Physicochemical properties of liposomes as potential anticancer drugs carriers. Interaction of etoposide and cytarabine with the membrane: Spectroscopic studies

NASA Astrophysics Data System (ADS)

Pentak, Danuta

2014-03-01

The interactions between etoposide, cytarabine and 1,2-dihexadecanoyl-sn-glycerol-3-phosphocholine bilayers were studied using differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FT-IR) and nuclear magnetic resonance (NMR). These techniques have proven to be a very powerful tool in studying the structure and dynamics of phospholipid bilayers. In particular, DSC can provide information on the phase transition temperature and cooperativity of the lipid molecules in the absence and presence of the drug. Vibrational spectroscopy is well suited to the study of drug-lipid interactions, since it allows for an investigation of the conformation of phospholipid molecules at different levels in lipid bilayers and follows structural changes that occur during the gel to liquid-crystalline phase transition. NMR supported the determination of the main phase transition temperatures (TC) of 1,2-dihexadecanoyl-sn-glycerol-3-phosphocholine (DPPC). The main phase transition temperature (TC) determined by 1H NMR is comparable with values obtained by DSC for all studied liposomes. The location of cytarabine and etoposide in liposomes was also determined by NMR. Atomic force microscopy (AFM) images, acquired immediately after sample deposition on a mica surface, revealed the spherical shape of lipid vesicles.
Nature of metastable amorphous-to-crystalline reversible phase transformations in GaSb

NASA Astrophysics Data System (ADS)

Kalkan, B.; Edwards, T. G.; Raoux, S.; Sen, S.

2013-08-01

The structural, thermodynamic, and kinetic aspects of the transformations between the metastable amorphous and crystalline phases of GaSb are investigated as a function of pressure at ambient temperature using synchrotron x-ray diffraction experiments in a diamond anvil cell. The results are consistent with the hypothesis that the pressure induced crystallization of amorphous GaSb into the β-Sn crystal structure near ˜5 GPa is possibly a manifestation of an underlying polyamorphic phase transition between a semiconducting, low density and a metallic, high density amorphous (LDA and HDA, respectively) phases. In this scenario, the large differences in the thermal crystallization kinetics between amorphous GaSb deposited in thin film form by sputtering and that prepared by laser melt quenching may be related to the relative location of the glass transition temperature of the latter in the pressure-temperature (P-T) space with respect to the location of the critical point that terminate the LDA ↔ HDA transition. The amorphous → β-Sn phase transition is found to be hysteretically reversible as the β-Sn phase undergoes decompressive amorphization near ˜2 GPa due to the lattice instabilities that give rise to density fluctuations in the crystal upon decompression.
Magnetically Controlled Shape Memory Behaviour—Materials and Applications

NASA Astrophysics Data System (ADS)

Gandy, A. P.; Sheikh, A.; Neumann, K.; Neumann, K.-U.; Pooley, D.; Ziebeck, K. R. A.

2008-06-01

For most metals a microscopic change in shape occurs above the elastic limit by the irreversible creation and movement of dislocations. However a large number of metallic systems undergo structural, martensitic, phase transformations which are diffusionless, displacive first order transitions from a high-temperature phase to one of lower symmetry below a certain temperature TM. These transitions which have been studied for more than a century are of vital importance because of their key role in producing shape memory phenomena enabling the system to reverse large deformations in the martensitic phase by heating into the austenite phase. In addition to a change in shape (displacement) the effect can also produce a force or a combination of both. Materials having this unique property are increasing being used in medical applications—scoliosis correction, arterial clips, stents, orthodontic wire, orthopaedic implants etc. The structural phase transition essential for shape memory behaviour is usually activated by a change in temperature or applied stress. However for many applications such as for actuators the transformation is not sufficiently rapid. Poor energy conversion also limits the applicability of many shape memory alloys. In medicine a change of temperature or pressure is often inappropriate and new ferromagnetic materials are being considered in which the phenomena can be controlled by an applied magnetic field at constant temperature. In order to achieve this, it is important to optimise three fundamental parameters. These are the saturation magnetisation σs, the Curie temperature Tc and the martensitic temperature TM. Here, σs is important because the magnetic pressure driving the twin boundary motion is 2σsH. Furthermore the material must be in the martensitic state at the operating temperature which should be at or above room temperature. This may be achieved by alloying or controlling the stoichiometry. Recently new intermetallic compounds based on the ferromagnetic prototype Ni2MnGa have been discovered which offer the possibility of controlling the structural phase transition by a magnetic field, hence opening up new possible applications particularly in the field of medicine. The properties of these new materials will be presented and their suitability for applications discussed.
Temperature-dependent dielectric functions and interband critical points of sulfur-rich TlIn(S1-xSex)2 layered solid solution crystals

NASA Astrophysics Data System (ADS)

Gomonnai, O. O.; Gordan, O.; Guranich, P. P.; Slivka, A. G.; Gomonnai, A. V.; Zahn, D. R. T.

2017-12-01

Real and imaginary parts of the dielectric function of TlIn(S1-xSex)2 (x = 0.05, 0.08, 0.25) single crystals were determined in the spectral range from 1 to 5 eV within a temperature interval 140-293 K from spectroscopic ellipsometry measurements. The energies of interband transitions (critical points) of the TlIn(S1-xSex)2 crystals were obtained from the second derivative of the real and imaginary parts of dielectric function. Structural phase transitions are behind the observed change of electronic band structure.
Monte Carlo simulations of magnetic properties of Kekulene structure bilayers separate by a nonmagnetic with RKKY interactions

NASA Astrophysics Data System (ADS)

Jabar, A.; Masrour, R.

2018-05-01

The magnetic properties of magnetic bilayers of Kekulene structure separate by a nonmagnetic layer with Ruderman-Kittel-Kasuya-Yosida (RKKY) exchange interactions with Ising spin model have been studied using Monte Carlo simulations. The RKKY interaction between the bilayers of Kekulene is considered for different distances. The transition temperature has been deduced from the magnetizations and magnetic susceptibilities partial for a fixed value of nonmagnetic layer. The reduced transition temperatures are also deduced from the total magnetization and total magnetic susceptibilities with different values of L. The magnetic hysteresis cycles of systems have been determined.
Low temperature structural transitions in dipolar hard spheres: The influence on magnetic properties

NASA Astrophysics Data System (ADS)

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

2015-06-01

We investigate the structural chain-to-ring transition at low temperature in a gas of dipolar hard spheres (DHS). Due to the weakening of entropic contribution, ring formation becomes noticeable when the effective dipole-dipole magnetic interaction increases. It results in the redistribution of particles from usually observed flexible chains into flexible rings. The concentration (ρ) of DHS plays a crucial part in this transition: at a very low ρ only chains and rings are observed, whereas even a slight increase of the volume fraction leads to the formation of branched or defect structures. As a result, the fraction of DHS aggregated in defect-free rings turns out to be a non-monotonic function of ρ. The average ring size is found to be a slower increasing function of ρ when compared to that of chains. Both theory and computer simulations confirm the dramatic influence of the ring formation on the ρ-dependence of the initial magnetic susceptibility (χ) when the temperature decreases. The rings due to their zero total dipole moment are irresponsive to a weak magnetic field and drive to the strong decrease of the initial magnetic susceptibility.
Influence of defects on the charge density wave of ([SnSe] 1+δ) 1(VSe 2) 1 ferecrystals

DOE PAGES

Falmbigl, Matthias; Putzky, Daniel; Ditto, Jeffrey; ...

2015-07-14

A series of ferecrystalline compounds ([SnSe] 1+δ) 1(VSe 2) 1 with varying Sn/V ratios were synthesized using the modulated elemental reactant technique. Temperature-dependent specific heat data reveal a phase transition at 102 K, where the heat capacity changes abruptly. An abrupt increase in electrical resistivity occurs at the same temperature, correlated with an abrupt increase in the Hall coefficient. Combined with the magnitude and nature of the specific heat discontinuity, this suggests that the transition is similar to the charge density wave transitions in transition metal dichalcogenides. An ordered intergrowth was formed over a surprisingly wide compositional range of Sn/Vmore » ratios of 0.89 ≤ 1 + δ ≤ 1.37. X-ray diffraction and transmission electron microscopy reveal the formation of various volume defects in the compounds in response to the nonstoichiometry. The electrical resistivity and Hall coefficient data of samples with different Sn/V ratios show systematic variation in the carrier concentration with the Sn/V ratio. There is no significant change in the onset temperature of the charge density wave transition, only a variation in the carrier densities before and after the transition. Given the sensitivity of the charge density wave transitions of transition metal dichalcogenides to variations in composition, it is very surprising that the charge density wave transition observed at 102 K for ([SnSe] 1.15) 1(VSe 2) 1 is barely influenced by the nonstoichiometry and structural defects. As a result, this might be a consequence of the two-dimensional nature of the structurally independent VSe 2 layers.« less
Development of an accelerated creep testing procedure for geosynthetics : technical summary.

DOT National Transportation Integrated Search

1997-09-01

Temperature-creep relationships in geosynthetics vary for each type of geogrid and depend on many factors such as polymer structure, manufacture process, degree of crystallinity, and glass-transition temperature. The extrapolation procedures to predi...
Dynamics of Mantle Plume Controlled by both Post-spinel and Post-garnet Phase Transitions

NASA Astrophysics Data System (ADS)

Liu, H.; Leng, W.

2017-12-01

Mineralogical studies indicate that two major phase transitions occur near 660 km depth in the Earth's pyrolitic mantle: the ringwoodite (Rw) to perovskite (Pv) + magnesiowüstite (Mw) and majorite (Mj) to perovskite (Pv) phase transitions. Seismological results also show a complicated phase boundary structure for plume regions at this depth, including broad pulse, double reflections and depressed 660 km discontinuity beneath hot regions etc… These observations have been attributed to the co-existence of these two phase transformations. However, previous geodynamical modeling mainly focused on the effects of Rw-Pv+Mw phase transition on the plume dynamics and largely neglected the effects of Mj-Pv phase transition. Here we develop a 3-D regional spherical geodynamic model to study the influence of the combination of Rw - Pv+Mw and Mj - Pv phase transitions on plume dynamics, including the topography fluctuation of 660 km discontinuity, plume shape and penetration capability of plume. Our results show that (1) a double phase boundary occurs at the hot center area of plume while for other regions with relatively lower temperature the phase boundary is single and flat, which respectively corresponds to the double reflections in the seismic observations and a high velocity prism-like structure at the top of 660 km discontinuity; (2) a large amount of low temperature plume materials could be trapped to form a complex trapezoid overlying the 660 km depth; (3) Mj - Pv phase change strongly enhances the plume penetration capability at 660 km depth, which significantly increases the plume mass flux due to the increased plume radius, but significantly reduces plume heat flux due to the decreased plume temperature in the upper mantle. Our model results provide new enlightenments for better constraining seismic structure and mineral reactions at 660 km phase boundaries.
Molecular dynamics simulation of shock-wave loading of copper and titanium

NASA Astrophysics Data System (ADS)

Bolesta, A. V.; Fomin, V. M.

2017-10-01

At extreme pressures and temperatures common materials form new dense phases with compacted atomic arrangements. By classical molecular dynamics simulation we observe that FCC copper undergo phase transformation to BCC structure. The transition occurs under shock wave loading at the pressures above 80 GPa and corresponding temperatures above 2000 K. We calculate phase diagram, show that at these pressures and low temperature FCC phase of copper is still stable and discuss the thermodynamic reason for phase transformation at high temperature shock wave regime. Titanium forms new hexagonal phase at high pressure as well. We calculate the structure of shock wave in titanium and observe that shock front splits in three parts: elastic, plastic and phase transformation. The possibility of using a phase transition behind a shock wave with further unloading for designing nanocrystalline materials with a reduced grain size is also shown.
Yield and Failure Behavior Investigated for Cross-Linked Phenolic Resins Using Molecular Dynamics

NASA Technical Reports Server (NTRS)

Monk, Joshua D.; Lawson, John W.

2016-01-01

Molecular dynamics simulations were conducted to fundamentally evaluate the yield and failure behavior of cross-linked phenolic resins at temperatures below the glass transition. Yield stress was investigated at various temperatures, strain rates, and degrees of cross-linking. The onset of non-linear behavior in the cross-linked phenolic structures was caused by localized irreversible molecular rearrangements through the rotation of methylene linkers followed by the formation or annihilation of neighboring hydrogen bonds. The yield stress results, with respect to temperature and strain rate, could be fit by existing models used to describe yield behavior of amorphous glasses. The degree of cross-linking only indirectly influences the maximum yield stress through its influence on glass transition temperature (Tg), however there is a strong relationship between the degree of cross-linking and the failure mechanism. Low cross-linked samples were able to separate through void formation, whereas the highly cross-linked structures exhibited bond scission.
Structural and Magnetic Properties of Sputter-Deposited Polycrystalline Ni-Mn-Ga Ferromagnetic Shape-Memory Thin Films

NASA Astrophysics Data System (ADS)

Vinodh Kumar, S.; Seenithurai, S.; Manivel Raja, M.; Mahendran, M.

2015-10-01

Polycrystalline Ni-Mn-Ga ferromagnetic shape-memory thin films have been deposited on Si (100) substrates using a direct-current magnetron sputtering technique. The microstructure and the temperature dependence of magnetic properties of the films have been investigated by x-ray diffraction, scanning electron microscopy, and thermomagnetic measurements. As-deposited Ni50.2Mn30.6Ga19.2 film showed quasi-amorphous structure with paramagnetic nature at room temperature. When annealed at 873 K, the quasi-amorphous film attained crystallinity and possessed L21 cubic ordering with high magnetic transition temperature. Saturation magnetization and coercivity values for the annealed film were found to be 220 emu/cm3 and 70 Oe, respectively, indicating soft ferromagnetic character with low magnetocrystalline anisotropy. The magnetic transitions of the film deposited at 100 W were above room temperature, making this a potential candidate for use in microelectromechanical system devices.
Transition from poor ductility to room-temperature superplasticity in a nanostructured aluminum alloy.

PubMed

Edalati, Kaveh; Horita, Zenji; Valiev, Ruslan Z

2018-04-30

Recent developments of nanostructured materials with grain sizes in the nanometer to submicrometer range have provided ground for numerous functional properties and new applications. However, in terms of mechanical properties, bulk nanostructured materials typically show poor ductility despite their high strength, which limits their use for structural applications. The present article shows that the poor ductility of nanostructured alloys can be changed to room-temperature superplastisity by a transition in the deformation mechanism from dislocation activity to grain-boundary sliding. We report the first observation of room-temperature superplasticity (over 400% tensile elongations) in a nanostructured Al alloy by enhanced grain-boundary sliding. The room-temperature grain-boundary sliding and superplasticity was realized by engineering the Zn segregation along the Al/Al boundaries through severe plastic deformation. This work introduces a new boundary-based strategy to improve the mechanical properties of nanostructured materials for structural applications, where high deformability is a requirement.
Effect of variation in the glass-former network structure on the relaxation properties of conductive Ag+ ions in AgI-based fast ion conducting glasses

NASA Astrophysics Data System (ADS)

Hanaya, Minoru; Nakayama, Michiko; Hatate, Atsuo; Oguni, Masaharu

1995-08-01

Heat capacities and ac conductivities of AgI-based fast ion conducting glasses of AgI-Ag2O-P2O5 and AgI-Ag2O-B2O3 systems with different P-O or B-O network structures but with the same AgI concentration of 1.55×104 mol m-3 were measured in the temperature range 14-400 K and in the temperature and frequency ranges 100-200 K and 10 Hz-1 MHz, respectively. The β-glass transition due to a freezing-in of the rearrangement of Ag+ ions was observed by adiabatic calorimetry for the glasses in the liquid-nitrogen temperature region, and the conductometry was suggested to see the same mode of Ag+-ion motion as the calorimetry. It was found that the development of the network structure of the glass former at constant AgI concentration resulted in the decrease of the β-glass transition temperature and the activation energy for the diffusional motion of Ag+ ions and in the increase of the heat-capacity jump associated with the glass transition. The results support the amorphous AgI aggregate model for the structure of the conductive region in the glasses with relatively high AgI compositions, indicating that Ag+-ion conductivity is mainly dominated by the degree of development of the AgI aggregate region dependent on the glass-former network structure as well as the AgI composition.

Optical and mechanical response of high temperature optical fiber sensors

NASA Technical Reports Server (NTRS)

Sirkis, Jim

1991-01-01

The National Aerospace Plane (NASP) will experience temperatures as high as 2500 F at critical locations in its structure. Optical fiber sensors were proposed as a means of monitoring the temperature in these critical regions by either bonding the optical fiber to, or embedding the optical fiber in, metal matrix composite (MMC) components. Unfortunately, the anticipated NASP temperature ranges exceed the glass transition region of the optical fiber glass. The attempt is made to define the operating temperature range of optical fiber sensors from both optical and mechanical perspectives. A full non-linear optical analysis was performed by modeling the optical response of an isolated sensor cyclically driven through the glass transition region.
Phase Behavior of Complex Superprotonic Solid Acids

NASA Astrophysics Data System (ADS)

Panithipongwut, Chatr

Superprotonic phase transitions and thermal behaviors of three complex solid acid systems are presented, namely Rb3H(SO4) 2-RbHSO4 system, Rb3H(SeO4)2-Cs 3H(SeO4)2 solid solution system, and Cs6 (H2SO4)3(H1.5PO4) 4. These material systems present a rich set of phase transition characteristics that set them apart from other, simpler solid acids. A.C. impedance spectroscopy, high-temperature X-ray powder diffraction, and thermal analysis, as well as other characterization techniques, were employed to investigate the phase behavior of these systems. Rb3H(SO4)2 is an atypical member of the M3H(XO4)2 class of compounds (M = alkali metal or NH4+ and X = S or Se) in that a transition to a high-conductivity state involves disproportionation into two phases rather than a simple polymorphic transition [1]. In the present work, investigations of the Rb3H(SO4)2-RbHSO4 system have revealed the disproportionation products to be Rb2SO 4 and the previously unknown compound Rb5H3(SO 4)4. The new compound becomes stable at a temperature between 25 and 140 °C and is isostructural to a recently reported trigonal phase with space group P3m of Cs5H 3(SO4)4 [2]. At 185 °C the compound undergoes an apparently polymorphic transformation with a heat of transition of 23.8 kJ/mol and a slight additional increase in conductivity. The compounds Rb3H(SeO4)2 and Cs 3H(SeO4)2, though not isomorphous at ambient temperatures, are quintessential examples of superprotonic materials. Both adopt monoclinic structures at ambient temperatures and ultimately transform to a trigonal (R3m) superprotonic structure at slightly elevated temperatures, 178 and 183 °C, respectively. The compounds are completely miscible above the superprotonic transition and show extensive solubility below it. Beyond a careful determination of the phase boundaries, we find a remarkable 40-fold increase in the superprotonic conductivity in intermediate compositions rich in Rb as compared to either end-member. The compound Cs6(H2SO4)3(H 1.5PO4)4 is unusual amongst solid acid compounds in that it has a complex cubic structure at ambient temperature and apparently transforms to a simpler cubic structure of the CsCl-type (isostructural with CsH2PO4) at its transition temperature of 100-120 °C [3]. Here it is found that, depending on the level of humidification, the superprotonic transition of this material is superimposed with a decomposition reaction, which involves both exsolution of (liquid) acid and loss of H2O. This reaction can be suppressed by application of sufficiently high humidity, in which case Cs6(H2SO4)3(H 1.5PO4)4 undergoes a true superprotonic transition. It is proposed that, under conditions of low humidity, the decomposition/dehydration reaction transforms the compound to Cs6(H2-0.5xSO 4)3(H1.5PO4)4-x, also of the CsCl structure type at the temperatures of interest, but with a smaller unit cell. With increasing temperature, the decomposition/dehydration proceeds to greater and greater extent and unit cell of the solid phase decreases. This is identified to be the source of the apparent negative thermal expansion behavior. References: [1] L.A. Cowan, R.M. Morcos, N. Hatada, A. Navrotsky, S.M. Haile, Solid State Ionics 179 (2008) (9-10) 305. [2] M. Sakashita, H. Fujihisa, K.I. Suzuki, S. Hayashi, K. Honda, Solid State Ionics 178 (2007) (21-22) 1262. [3] C.R.I. Chisholm, Superprotonic Phase Transitions in Solid Acids: Parameters affecting the presence and stability of superprotonic transitions in the MHnXO4 family of compounds (X=S, Se, P, As; M=Li, Na, K, NH4, Rb, Cs), Materials Science, California Institute of Technology, Pasadena, California (2003).
Magnetic layering transitions in a polyamidoamine (PAMAM) dendrimer nano-structure: Monte Carlo study

NASA Astrophysics Data System (ADS)

Ziti, S.; Aouini, S.; Labrim, H.; Bahmad, L.

2017-02-01

We study the magnetic layering transitions in a polyamidoamine (PAMAM) dendrimer nano-structure, under the effect of an external magnetic field. We examine the magnetic properties, of this model of the spin S=1 Ising ferromagnetic in real nanostructure used in several scientific domains. For T=0, we give and discuss the ground state phase diagrams. At non null temperatures, we applied the Monte Carlo simulations giving important results summarized in the form of the phase diagrams. We also analyzed the effect of varying the external magnetic field, and found the layering transitions in the polyamidoamine (PAMAM) dendrimer nano-structure.
The thermal structure of the magnetized solar transition region

NASA Technical Reports Server (NTRS)

Mok, Y.; Van Hoven, G.

1993-01-01

The detailed thermal structure of the magnetized solar transition region, as measured by its differential emission measure DEM(T), is unknown. Proposals have been made that envision a significant lower-temperature contribution to the energy balance from cross-field (ion) heat flux. In this paper, we describe a self-consistent 2D MHD simulation (including the full effects of anisotropic thermal conduction) of a conceptual model due to Athay (1990). We display the detailed irregular thermal and magnetic structure of the transition region and demonstrate that the predicted DEM agrees with observations, particularly in the T less than 10 exp 5 K regime where previous theories had difficulty.
A study of the phase transition behaviour of [(NH4)0.63Li0.37]2TeBr6

NASA Astrophysics Data System (ADS)

Karray, R.; Linda, D.; Van Der Lee, A.; Ben Salah, A.; Kabadou, A.

2012-02-01

The mixed hexabromotellurate [(NH4)0.63Li0.37]2TeBr6, presenting at room temperature a K2PtCl6-type structure with space group Fm bar 3 m, exhibits three anomalies at 195, 395 and 498 K in the differential scanning calorimetry diagram. Different techniques: dielectric investigation, High-temperature X-ray powder diffraction and infrared spectroscopic study, in the range temperature (300-470) K are applied to explore the phase transition around 395 K. Combining XRD, dielectric and differential scanning calorimetry (DSC) results, no phase transition leading to a super-ionic conductivity phase is found. At high temperature, [(NH4)0.63Li0.37]2TeBr6 is characterized by a medium conductivity σ453≈ 10-4 Ω-1m-1.
Magnetic-field-induced irreversible antiferromagnetic-ferromagnetic phase transition around room temperature in as-cast Sm-Co based SmCo7-xSix alloys

NASA Astrophysics Data System (ADS)

Feng, D. Y.; Zhao, L. Z.; Liu, Z. W.

2016-04-01

A magnetic-field-induced irreversible metamagnetic phase transition from antiferro- to ferromagnetism, which leads to an anomalous initial-magnetization curve lying outside the magnetic hysteresis loop, is reported in arc-melted SmCo7-xSix alloys. The transition temperatures are near room temperature, much higher than other compounds with similar initial curves. Detailed investigation shows that this phenomenon is dependent on temperature, magnetic field and Si content and shows some interesting characteristics. It is suggested that varying interactions between the Sm and Co layers in the crystal are responsible for the formation of a metastable AFM structure, which induces the anomalous phenomenon in as-cast alloys. The random occupation of 3g sites by Si and Co atoms also has an effect on this phenomenon.
The structural and magnetic properties of Fe2-xNiGa1+x Heusler alloys

NASA Astrophysics Data System (ADS)

Zhang (张玉洁), Y. J.; Xi (郗学奎), X. K.; Meng (孟凡斌), F. B.; Wang (王文洪), W. H.; Liu (刘恩克), E. K.; Chen (陈京兰), J. L.; Wu (吴光恒), G. H.

2015-04-01

The structural and magnetic properties of Fe2-xNiGa1+x (x=0~1) Heusler alloys have been investigated by experimental observation and calculation. In this system, a structural transition is found as a function of composition. A higher Ga content leads to an atomic-order transformation from Hg2CuTi to B2. The magnetization decreases due to the dilution effect and the competition between the magnetic interactions and enhanced covalent bonding. The calculation of electronic structure indicates that adding Ga enhances the p-d orbital hybridization between the transition-metal and main-group-element atoms at nearest-neighbor distance. A magnetic and a structural phase diagram have been obtained in which the composition dependences of the lattice constant, the ordering temperature and the Curie temperature show cusps at a critical composition of x=0.32.
Spin and lattice structures of single-crystalline SrFe2As2

NASA Astrophysics Data System (ADS)

Zhao, Jun; Ratcliff, W., II; Lynn, J. W.; Chen, G. F.; Luo, J. L.; Wang, N. L.; Hu, Jiangping; Dai, Pengcheng

2008-10-01

We use neutron scattering to study the spin and lattice structure of single-crystal SrFe2As2 , the parent compound of the FeAs-based superconductor (Sr,K)Fe2As2 . We find that SrFe2As2 exhibits an abrupt structural phase transition at 220 K, where the structure changes from tetragonal with lattice parameters c>a=b to orthorhombic with c>a>b . At almost the same temperature, Fe spins develop a collinear antiferromagnetic structure along the orthorhombic a axis with spin direction parallel to this a axis. These results are consistent with earlier work on the RFeAsO ( R=rare earth) families of materials and on BaFe2As2 , and therefore suggest that static antiferromagnetic order is ubiquitous for the parent compounds of these FeAs-based high-transition temperature superconductors.
Structural and Electromagnetic Properties of Ni-Mn-Ga Thin Films Deposited on Si Substrates

NASA Astrophysics Data System (ADS)

Pereira, M. J.; Lourenço, A. A. C. S.; Amaral, V. S.

2014-07-01

Ni2MnGa thin films raise great interest due to their properties, which provide them with strong potential for technological applications. Ni2MnGa thin films were prepared by r.f. sputtering deposition on Si substrates at low temperature (400 ºC). Film thicknesses in the range 10-120 nm were obtained. A study of the structural, magnetic and electrical properties of the films is presented. We find that the deposited films show some degree of crystallinity, with coexisting cubic and tetragonal structural phases, the first one being preponderant over the latter, particularly in the thinner films. The films possess soft magnetic properties and their coercivity is thickness dependent in the range 15-200 Oe at 300K. Electrical resistivity measurements signal the structural transition and suggest the occurrence of avalanche and return-point memory effects, in temperature cycling through the magnetic/structural transition range.
Superconductivity in electron-doped arsenene

NASA Astrophysics Data System (ADS)

Kong, Xin; Gao, Miao; Yan, Xun-Wang; Lu, Zhong-Yi; Xiang, Tao

2018-04-01

Based on the first-principles density functional theory electronic structure calculation, we investigate the possible phonon-mediated superconductivity in arsenene, a two-dimensional buckled arsenic atomic sheet, under electron doping. We find that the strong superconducting pairing interaction results mainly from the $p_z$-like electrons of arsenic atoms and the $A_1$ phonon mode around the $K$ point, and the superconducting transition temperature can be as high as 30.8 K in the arsenene with 0.2 doped electrons per unit cell and 12\\% applied biaxial tensile strain. This transition temperature is about ten times higher than that in the bulk arsenic under high pressure. It is also the highest transition temperature that is predicted for electron-doped two-dimensional elemental superconductors, including graphene, silicene, phosphorene, and borophene.
Brillouin-scattering study of liquid-glass transitions in ternary mixtures of water, trehalose, and an ionic liquid

NASA Astrophysics Data System (ADS)

Takayama, Haruki; Shibata, Tomohiko; Ishii, Takahiro; Kojima, Seiji

2013-04-01

Ternary mixtures of water, sugar, and ionic liquid have been studied as new candidates for bioprotectants. To clarify the elastic properties and relaxation dynamics of the supercooled liquid and glassy states at low temperatures, the liquid-glass transitions were investigated by using a micro-Brillouin-scattering technique. The refractive index was measured accurately as a function of content and temperature to determine the sound velocity and the attenuation from Brillouin frequency shift and peak width. The relaxation times of structural relaxations related to liquidglass transitions were determined as functions of temperature. The Meyer-Neldel rule was found to hold for the activation energy and the prefactor of the Arrhenius law for the relaxation time.
Connection between the conformation and emission properties of poly[2-methoxy-5-(2'-ethyl-hexyloxy)-1,4-phenylene vinylene] single molecules during thermal annealing

NASA Astrophysics Data System (ADS)

Ou, Jiemei; Yang, Yuzhao; Lin, Wensheng; Yuan, Zhongke; Gan, Lin; Lin, Xiaofeng; Chen, Xudong; Chen, Yujie

2015-03-01

We investigated the transitions of conformations and their effects on emission properties of poly[2-methoxy-5-(2'-ethyl-hexyloxy)-1,4-phenylene vinylene] (MEH-PPV) single molecules in PMMA matrix during thermal annealing process. Total internal reflection fluorescence microscopy measurements reveal the transformation from collapsed conformations to extended, highly ordered rod-like structures of MEH-PPV single molecules during thermal annealing. The blue shifts in the ensemble single molecule PL spectra support our hypnosis. The transition occurs as the annealing temperature exceeds 100 °C, implying that an annealing temperature near the glass transition temperature Tg of matrix is ideal for the control and optimization of blend polymer films.
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
In situ probing of doping- and stress-mediated phase transitions in a single-crystalline VO2 nanobeam by spatially resolved Raman spectroscopy

NASA Astrophysics Data System (ADS)

Chang, Sung-Jin; Park, Jong Bae; Lee, Gaehang; Kim, Hae Jin; Lee, Jin-Bae; Bae, Tae-Sung; Han, Young-Kyu; Park, Tae Jung; Huh, Yun Suk; Hong, Woong-Ki

2014-06-01

We demonstrate an experimental in situ observation of the temperature-dependent evolution of doping- and stress-mediated structural phase transitions in an individual single-crystalline VO2 nanobeam on a Au-coated substrate under exposure to hydrogen gas using spatially resolved Raman spectroscopy. The nucleation temperature of the rutile R structural phase in the VO2 nanobeam upon heating under hydrogen gas was lower than that under air. The spatial structural phase evolution behavior along the length of the VO2 nanobeam under hydrogen gas upon heating was much more inhomogeneous than that along the length of the same nanobeam under air. The triclinic T phase of the VO2 nanobeam upon heating under hydrogen gas transformed to the R phase and this R phase was stabilized even at room temperature in air after sample cooling. In particular, after the VO2 nanobeam with the R phase was annealed at approximately 250 °C in air, it exhibited the monoclinic M1 phase (not the T phase) at room temperature during heating and cooling cycles. These results were attributed to the interplay between hydrogen doping and stress associated with nanobeam-substrate interactions. Our study has important implications for engineering metal-insulator transition properties and developing functional devices based on VO2 nanostructures through doping and stress.We demonstrate an experimental in situ observation of the temperature-dependent evolution of doping- and stress-mediated structural phase transitions in an individual single-crystalline VO2 nanobeam on a Au-coated substrate under exposure to hydrogen gas using spatially resolved Raman spectroscopy. The nucleation temperature of the rutile R structural phase in the VO2 nanobeam upon heating under hydrogen gas was lower than that under air. The spatial structural phase evolution behavior along the length of the VO2 nanobeam under hydrogen gas upon heating was much more inhomogeneous than that along the length of the same nanobeam under air. The triclinic T phase of the VO2 nanobeam upon heating under hydrogen gas transformed to the R phase and this R phase was stabilized even at room temperature in air after sample cooling. In particular, after the VO2 nanobeam with the R phase was annealed at approximately 250 °C in air, it exhibited the monoclinic M1 phase (not the T phase) at room temperature during heating and cooling cycles. These results were attributed to the interplay between hydrogen doping and stress associated with nanobeam-substrate interactions. Our study has important implications for engineering metal-insulator transition properties and developing functional devices based on VO2 nanostructures through doping and stress. Electronic supplementary information (ESI) available: Illustration, photograph, Raman data, and EDX spectra. See DOI: 10.1039/c4nr01118j
Results of thermal modeling of Smart Energy Coating with phase-transition material for independent electricity generation

NASA Astrophysics Data System (ADS)

Pospelova, I. Y.; Pospelova, M. Y.; Bondarenko, A. S.; Kornilov, D. A.

2018-05-01

The modeling for Smart Energy Coating is presented. The coating is able to produce electricity on the surface of pipelines and structural elements. Along with electric output, Smart Energy Coating ensures the stable temperature conditions of work for structures, pipelines and regulating elements. The energy production scheme is based on the Peltier principle and the insulating layer with a phase transition. Thermally conductive inclusions of the inside layer with a phase transition material ensure the stable operation of the Peltier element.
Hybridization wave as the cause of the metal-insulator transition in rare earth nickelates

NASA Astrophysics Data System (ADS)

Park, Hyowon; Marianetti, Chris A.; Millis, Andrew J.

2012-02-01

The metal-insulator transition driven by varying rare earth (Re) ion in ReNiO3 has been a longstanding challenge to materials theory. Experimental evidence suggesting charge order is seemingly incompatible with the strong Mott-Hubbard correlations characteristic of transition metals. We present density functional, Hartree-Fock and Dynamical Mean field calculations showing that the origin of the insulating phase is a hybridization wave, in which a two sublattice ordering of the oxygen breathing mode produces two Ni sites with almost identical Ni d-charge densities but very different magnetic moments and other properties. The high temperature crystal structure associated with smaller Re ions such as Lu is shown to be more susceptible to the distortion than the high temperature structure associated with larger Re ions such as La.
Mapping of the Resistance of a Superconducting Transition Edge Sensor as a Function of Temperature, Current, and Applied Magnetic Field

NASA Technical Reports Server (NTRS)

Zhang, Shou; Eckart, Megan E.; Jaeckel, Felix; Kripps, Kari L.; McCammon, Dan; Zhou, Yu; Morgan, Kelsey M.

2017-01-01

We have measured the resistance R (T, I, B(sub ext) of a superconducting transition edge sensor over the entire transition region on a fine scale, producing a four-dimensional map of the resistance surface. The dimensionless temperature and current sensitivities (alpha equivalence partial derivative log R/partial derivative log T|(sub I) and beta equivalence partial derivative log R/partial derivative log I|(sub T) of the TES resistance have been determined at each point. alpha and beta are closely related to the sensor performance, but show a great deal of complex, large amplitude fine structure over large portions of the surface that is sensitive to the applied magnetic field. We discuss the relation of this structure to the presence of Josephson weak link fringes.
Quantum size effects in the size-temperature phase diagram of gallium: structural characterization of shape-shifting clusters.

PubMed

Steenbergen, Krista G; Gaston, Nicola

2015-02-09

Finite temperature analysis of cluster structures is used to identify signatures of the low-temperature polymorphs of gallium, based on the results of first-principle Born-Oppenheimer molecular dynamics simulations. Pre-melting structural transitions proceed from either the β- and/or the δ-phase to the γ- or δ-phase, with a size- dependent phase progression. We relate the stability of each isomer to the electronic structures of the different phases, giving new insight into the origin of polymorphism in this complicated element. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
High-temperature heat capacity of YFe3(BO3)4

NASA Astrophysics Data System (ADS)

Denisov, V. M.; Denisova, L. T.; Gudim, I. A.; Temerov, V. L.; Volkov, N. V.; Patrin, G. S.; Chumilina, L. G.

2014-02-01

The molar heat capacity of YFe3(BO3)4 has been measured using differential scanning calorimetry in the temperature range 339-1086 K. It has been found that the dependence C p = f( T) exhibits an extremum at a temperature of 401 K due to the structural transition.
Structure of tetragonal martensite in the In95.42Cd4.58 cast alloy

NASA Astrophysics Data System (ADS)

Khlebnikova, Yu. V.; Egorova, L. Yu.; Rodionov, D. P.; Kazantsev, V. A.

2017-11-01

The structure of martensite in the In95.42Cd4.58 alloy has been studied by metallography, X-ray diffraction, dilatometry, and transmission electron microscopy. It has been shown that a massive structure built of colonies of tetragonal lamellar plates divided by a twin boundary {101}FCT is formed in the alloy under cooling below the martensite FCC → FCT transition temperature. The alloy recrystallizes after a cycle of FCT → FCC → FCT transitions with a decrease in the grain size by several times compared with the initial structure such fashion that the size of massifs and individual martensite lamella in the massif correlates with the change in the size of the alloy grain. Using thermal cycling, it has been revealed that the alloy tends to stabilize the high-temperature phase.

Relationship between local structure and relaxation in out-of-equilibrium glassy systems

DOE PAGES

Schoenholz, Samuel S.; Cubuk, Ekin D.; Kaxiras, Efthimios; ...

2016-12-27

The dynamical glass transition is typically taken to be the temperature at which a glassy liquid is no longer able to equilibrate on experimental timescales. Consequently, the physical properties of these systems just above or below the dynamical glass transition, such as viscosity, can change by many orders of magnitude over long periods of time following external perturbation. During this progress toward equilibrium, glassy systems exhibit a history dependence that has complicated their study. In previous work, we bridged the gap between structure and dynamics in glassy liquids above their dynamical glass transition temperatures by introducing a scalar field calledmore » “softness,” a quantity obtained using machine-learning methods. Softness is designed to capture the hidden patterns in relative particle positions that correlate strongly with dynamical rearrangements of particle positions. Here we show that the out-of-equilibrium behavior of a model glass-forming system can be understood in terms of softness. We first demonstrate that the evolution of behavior following a temperature quench is a primarily structural phenomenon: The structure changes considerably, but the relationship between structure and dynamics remains invariant. We then show that the relaxation time can be robustly computed from structure as quantified by softness, with the same relation holding both in equilibrium and as the system ages. Together, these results show that the history dependence of the relaxation time in glasses requires knowledge only of the softness in addition to the usual state variables.« less
A study of photomodulated reflectance on staircase-like, n-doped GaAs/AlxGa1−xAs quantum well structures

PubMed Central

2012-01-01

In this study, photomodulated reflectance (PR) technique was employed on two different quantum well infrared photodetector (QWIP) structures, which consist of n-doped GaAs quantum wells (QWs) between undoped AlxGa1−xAs barriers with three different x compositions. Therefore, the barrier profile is in the form of a staircase-like barrier. The main difference between the two structures is the doping profile and the doping concentration of the QWs. PR spectra were taken at room temperature using a He-Ne laser as a modulation source and a broadband tungsten halogen lamp as a probe light. The PR spectra were analyzed using Aspnes’ third derivative functional form. Since the barriers are staircase-like, the structure has different ground state energies; therefore, several optical transitions take place in the spectrum which cannot be resolved in a conventional photoluminescence technique at room temperature. To analyze the experimental results, all energy levels in the conduction and in the valance band were calculated using transfer matrix technique, taking into account the effective mass and the parabolic band approximations. A comparison of the PR results with the calculated optical transition energies showed an excellent agreement. Several optical transition energies of the QWIP structures were resolved from PR measurements. It is concluded that PR spectroscopy is a very useful experimental tool to characterize complicated structures with a high accuracy at room temperature. PMID:23146126
A study of photomodulated reflectance on staircase-like, n-doped GaAs/AlxGa1-xAs quantum well structures.

PubMed

Donmez, Omer; Nutku, Ferhat; Erol, Ayse; Arikan, Cetin M; Ergun, Yuksel

2012-11-12

In this study, photomodulated reflectance (PR) technique was employed on two different quantum well infrared photodetector (QWIP) structures, which consist of n-doped GaAs quantum wells (QWs) between undoped AlxGa1-xAs barriers with three different x compositions. Therefore, the barrier profile is in the form of a staircase-like barrier. The main difference between the two structures is the doping profile and the doping concentration of the QWs. PR spectra were taken at room temperature using a He-Ne laser as a modulation source and a broadband tungsten halogen lamp as a probe light. The PR spectra were analyzed using Aspnes' third derivative functional form.Since the barriers are staircase-like, the structure has different ground state energies; therefore, several optical transitions take place in the spectrum which cannot be resolved in a conventional photoluminescence technique at room temperature. To analyze the experimental results, all energy levels in the conduction and in the valance band were calculated using transfer matrix technique, taking into account the effective mass and the parabolic band approximations. A comparison of the PR results with the calculated optical transition energies showed an excellent agreement. Several optical transition energies of the QWIP structures were resolved from PR measurements. It is concluded that PR spectroscopy is a very useful experimental tool to characterize complicated structures with a high accuracy at room temperature.
A study of photomodulated reflectance on staircase-like, n-doped GaAs/Al x Ga1- x As quantum well structures

NASA Astrophysics Data System (ADS)

Donmez, Omer; Nutku, Ferhat; Erol, Ayse; Arikan, Cetin M.; Ergun, Yuksel

2012-11-01

In this study, photomodulated reflectance (PR) technique was employed on two different quantum well infrared photodetector (QWIP) structures, which consist of n-doped GaAs quantum wells (QWs) between undoped Al x Ga1- x As barriers with three different x compositions. Therefore, the barrier profile is in the form of a staircase-like barrier. The main difference between the two structures is the doping profile and the doping concentration of the QWs. PR spectra were taken at room temperature using a He-Ne laser as a modulation source and a broadband tungsten halogen lamp as a probe light. The PR spectra were analyzed using Aspnes' third derivative functional form. Since the barriers are staircase-like, the structure has different ground state energies; therefore, several optical transitions take place in the spectrum which cannot be resolved in a conventional photoluminescence technique at room temperature. To analyze the experimental results, all energy levels in the conduction and in the valance band were calculated using transfer matrix technique, taking into account the effective mass and the parabolic band approximations. A comparison of the PR results with the calculated optical transition energies showed an excellent agreement. Several optical transition energies of the QWIP structures were resolved from PR measurements. It is concluded that PR spectroscopy is a very useful experimental tool to characterize complicated structures with a high accuracy at room temperature.
Investigation of La and Al substitution on the spontaneous polarization and lattice dynamics of the Pb(1-x)LaxTi(1-x)AlxO3 ceramics

NASA Astrophysics Data System (ADS)

Yadav, Arun Kumar; Verma, Anita; Kumar, Sunil; Srihari, Velaga; Sinha, A. K.; Reddy, V. Raghavendra; Liu, Shun Wei; Biring, Sajal; Sen, Somaditya

2018-03-01

The phase purity and crystal structure of Pb(1-x)LaxTi(1-x)AlxO3 (0 ≤ x ≤ 0.25) samples (synthesized via the sol-gel process) were confirmed using synchrotron x-ray powder diffraction (XRD) (wavelength, λ = 0.44573 Å). Rietveld analyses of powder x-ray diffraction data confirmed the tetragonal structure for compositions with x ≤ 0.18 and cubic structure for the sample with x = 0.25. Temperature-dependent XRD was performed to investigate the structural change from tetragonal to cubic structure phase transition. Raman spectroscopy at room temperature also confirmed this phase transition with compositions. Field emission scanning electron microscopy (FESEM) provided information about the surface morphology while an energy dispersive x-ray spectrometer attached with FESEM confirmed the chemical compositions of samples. Temperature and frequency dependent dielectric studies showed that the tetragonal to cubic phase transition decreased from 680 K to 175 K with an increase in the x from 0.03 to 0.25, respectively. This is correlated with the structural studies. Electric field dependent spontaneous polarization showed a proper ferroelectric loop for 0.06 ≤ x ≤ 0.18 belonging to a tetragonal phase, while for x ≥ 0.25, the spontaneous polarization vanishes. Bipolar strain versus electric field revealed a butterfly loop for 0.06 ≤ x ≤ 0.18 compositions. Energy storage efficiency initially increases nominally with substitution but beyond x = 0.18 enhances considerably.
Relationship between local structure and relaxation in out-of-equilibrium glassy systems.

PubMed

Schoenholz, Samuel S; Cubuk, Ekin D; Kaxiras, Efthimios; Liu, Andrea J

2017-01-10

The dynamical glass transition is typically taken to be the temperature at which a glassy liquid is no longer able to equilibrate on experimental timescales. Consequently, the physical properties of these systems just above or below the dynamical glass transition, such as viscosity, can change by many orders of magnitude over long periods of time following external perturbation. During this progress toward equilibrium, glassy systems exhibit a history dependence that has complicated their study. In previous work, we bridged the gap between structure and dynamics in glassy liquids above their dynamical glass transition temperatures by introducing a scalar field called "softness," a quantity obtained using machine-learning methods. Softness is designed to capture the hidden patterns in relative particle positions that correlate strongly with dynamical rearrangements of particle positions. Here we show that the out-of-equilibrium behavior of a model glass-forming system can be understood in terms of softness. To do this we first demonstrate that the evolution of behavior following a temperature quench is a primarily structural phenomenon: The structure changes considerably, but the relationship between structure and dynamics remains invariant. We then show that the relaxation time can be robustly computed from structure as quantified by softness, with the same relation holding both in equilibrium and as the system ages. Together, these results show that the history dependence of the relaxation time in glasses requires knowledge only of the softness in addition to the usual state variables.
Ground state degeneracy, energy barriers, and molecular dynamics evidence for two-dimensional disorder in black phosphorus and monochalcogenide monolayers at finite temperature

NASA Astrophysics Data System (ADS)

Mehboudi, Mehrshad; Barraza-Lopez, Salvador; Dorio, Alex M.; Zhu, Wenjuan; van der Zande, Arend; Churchill, Hugh O. H.; Pacheco-Sanjuan, Alejandro A.; Harriss, Edmund O.; Kumar, Pradeep

Mono-layers of black phosphorus and other two dimensional materials such as mono-layers of SiSe, GeS, GeSe, GeTe, Sns, SnSe, and SnTe with a similar crystalline structure have a four-fold degenerate ground state that leads to two-dimensional disorder at finite temperature. Disorder happens when neighboring atoms gently re-accommodate bonds beyond a critical temperature. In this talk, the effect of atomic numbers on the transition temperature will be discussed. In addition Car-Parinello molecular dynamics calculations at temperatures 30, 300 and 1000 K were performed on supercells containing more than five hundred atoms and the results from these calculations confirm the transition onto a two-dimensional disordered structure past the critical temperature, which is close to room temperature for many of these compounds. References: M. Mehboudi, A.M. Dorio, W. Zhu, A. van der Zande, H.O.H. Churchill, A.A. Pacheco Sanjuan, E.O.H. Harris, P. Kumar, and S. Barraza-Lopez. arXiv:1510.09153.
Comparison of molecular orientation and phase transition behaviors in the two kinds of ordered ultrathin films of reversed duckweed polymer ES-3 studied by infrared grazing reflection-absorption spectroscopy

NASA Astrophysics Data System (ADS)

Wang, Qiang; Xu, Weiqing; Zhao, Bing

2003-03-01

A multilayer LB film and a casting film of reversed duckweed polymer ES-3 on Au-evaporated glass slides were investigated by Fourier Transform infrared grazing reflection-absorption spectroscopy. It is found that the two kinds of ordered ultrathin films have different orientation of alkyl chains, nearly perpendicular to the substrate surface for the LB film while rather tilted for the casting film. The studies on their thermal transition behaviors indicate that both of the films have three phase transition processes, respectively, occurring near 65, 105 and 140 °C for the former while near 80, 105 and 140 °C for the latter, but show different transition behavior in the each corresponding transition process. It is referred that at room temperature there are island-like domain structures formed in the LB film, but no ones in the casting film; however, the latter can form the domain structures between the first two transition points due to the desorption of solvents. The formation of domain structure seems to play two important roles, one of which is to make alkyl chains more perpendicular to the substrate surface, and the other to make alkyl chains more packed closely. Thermal cyclic experiments reveal that neither of the films could return to its original state after thermal cyclic treatment up to the temperature, which is above the third transition point, although its alkyl chain becomes highly ordered again.
Evolution of structural and transport properties in Y-doped double perovskite Sr2FeIrO6

NASA Astrophysics Data System (ADS)

Kharkwal, K. C.; Pramanik, A. K.

2018-05-01

The structural and transport properties of Yttrium doped double perovskite Sr2FeIrO6 have been investigated. Structural properties have been investigated by means of x-ray diffraction measurement and Rietveld analysis. Structural transition has not been observed although lattice parameters evolve with the Yttrium doping. All samples have been found to be insulating over the whole temperature range where the resistivity increases with doping. This increase in resistivity with doping may be due to the change in charge state of transition metal.
Structural phase transition in d-benzil characterised by capacitance measurements and neutron powder diffraction

NASA Astrophysics Data System (ADS)

Goossens, D. J.; Wu, Xiaodong; Prior, M.

2005-12-01

The ferroelectric phase transition in deuterated benzil, C 14H 10O 2, has been studied using capacitance measurements and neutron powder diffraction. Hydrogenous benzil shows a phase transition at 83.5 K from a high temperature P3 121 phase to a cell-doubled P2 1 phase. The phase transition in d-benzil occurs at 88.1 K, a small isotope effect. Neutron powder diffraction was consistent with a low temperature phase of space group P2 1. Upon deuteration the transition remained first-order and the dynamics of the phenyl ring dominated the behaviour. The isotope effect can be attributed to the difference in mass and moment of inertia between C 6H 5 and C 6D 5.
Nanotextured phase coexistence in the correlated insulator V2O3

NASA Astrophysics Data System (ADS)

McLeod, Alexander

The Mott insulator-metal transition remains among the most studied phenomena in correlated electron physics. However, the formation of spontaneous spatial patterns amidst coexisting insulating and metallic phases remains poorly explored on the meso- and nanoscales. Here we present real-space evolution of the insulator-metal transition in a thin film of V2O3, the ``canonical'' Mott insulator, imaged at high spatial resolution by cryogenic near-field infrared microscopy. We resolve spontaneously nanotextured coexistence of metal and correlated Mott insulator phases near the insulator-metal transition (T = 160-180 K) associated with percolation and an underlying structural phase transition. Augmented with macroscopic temperature-resolved X-ray diffraction measurements of the same film, a quantitative analysis of nano-infrared images acquired across the transition suggests decoupling of electronic and structural transformations. Persistent low-temperature metallicity is accompanied by unconventional dimensional scaling among metallic ``puddles,'' implicating relevance of a long-range Coulombic interaction through the film's first-order insulator-metal transition. The speaker and co-authors acknowledge support from DOE-DE-SC0012375, DOE-DE-SC0012592, and AFOSR Grant No. FA9550-12-1-0381. The speaker also acknowledges support from a US Dept. of Energy Office of Science Graduate Fellowship (DOE SCGF).
The special features of the crystal structure and properties of oxides with mixed conductivity based on lanthanum gallate

NASA Astrophysics Data System (ADS)

Politova, E. D.; Ivanov, S. A.; Kaleva, G. M.; Mosunov, A. V.; Rusakov, V. S.

2008-10-01

The paper presents a review of works on the synthesis, structural composition effects, phase transitions, and electrical conductivity properties of multicomponent solid solutions based on heterosubstituted lanthanum gallate (La,A)(Ga,M)O3 - y . High-temperature phase transitions and structural and charge ordering effects were studied. The presence of iron cations in different valence states was proved; the relative contents of these cations depended on the x parameter and nonstoichiometry parameter y of the base composition. For M = Fe, antiferromagnetic ordering was observed; its temperature interval was determined by the concentration of iron cations in the high-spin state. The total conductivity was found to increase as the concentration of transition metal cations grew because of an increase in the electronic conductivity component. The data on structural parameters and dc and ac conductivity substantiated the conclusion that the highest ionic conductivity and permeability to oxygen were characteristic of iron-containing oxides. The results obtained are evidence that crystal chemical factors play a determining role in the formation of the ion-conducting properties of anion-deficient perovskite-like oxides.
Low-temperature crystal and magnetic structure of α – RuCl 3

DOE PAGES

Cao, Huibo B.; Yan, Jiaqiang; Bridges, Craig A.; ...

2016-04-19

Here, single crystals of the Kitaev spin-liquid candidate α – RuCl 3 have been studied to determine the low-temperature bulk properties, the structure, and the magnetic ground state. Refinements of x-ray diffraction data show that the low-temperature crystal structure is described by space group C2/m with a nearly perfect honeycomb lattice exhibiting less than 0.2% in-plane distortion. The as-grown single crystals exhibit only one sharp magnetic transition at T N = 7 K. The magnetic order below this temperature exhibits a propagation vector of k=(0,1,1/3), which coincides with a three-layer stacking of the C2/m unit cells. Magnetic transitions at highermore » temperatures up to 14 K can be introduced by deformations of the crystal that result in regions in the crystal with a two-layer stacking sequence. The best-fit symmetry-allowed magnetic structure of the as-grown crystals shows that the spins lie in the ac plane, with a zigzag configuration in each honeycomb layer. The three-layer repeat out-of-plane structure can be refined as a 120° spiral order or a collinear structure with a spin direction of 35° away from the a axis. The collinear spin configuration yields a slightly better fit and also is physically preferred. The average ordered moment in either structure is less than 0.45(5) μB per Ru 3+ ion.« less
Pressure-induced phase transition in GaN nanocrystals

NASA Astrophysics Data System (ADS)

Cui, Q.; Pan, Y.; Zhang, W.; Wang, X.; Zhang, J.; Cui, T.; Xie, Y.; Liu, J.; Zou, G.

2002-11-01

High-pressure in situ energy-dispersive x-ray diffraction experiments on GaN nanocrystals with 50 nm diameter have been carried out using a synchrotron x-ray source and a diamond-anvil cell up to about 79 GPa at room temperature. A pressure-induced first-order structural phase transition from the wurtzite-type structure to the rock-salt-type structure starts at about 48.8 GPa. The rock-salt-type phase persists to the highest pressure in our experimental range.
Structural, magnetic and electrical properties of a new double-perovskite LaNaMnMoO6 material.

PubMed

Borchani, Sameh Megdiche; Koubaa, Wissem Cheikh-Rouhou; Megdiche, Makrem

2017-11-01

Structural, magnetic, magnetocaloric, electrical and magnetoresistance properties of an LaNaMnMoO 6 powder sample have been investigated by X-ray diffraction (XRD), magnetic and electrical measurements. Our sample has been synthesized using the ceramic method. Rietveld refinements of the XRD patterns show that our sample is single phase and it crystallizes in the orthorhombic structure with Pnma space group. Magnetization versus temperature in a magnetic applied field of 0.05 T shows that our sample exhibits a paramagnetic-ferromagnetic transition with decreasing temperature. The Curie temperature T C is found to be 320 K. Arrott plots show that all our double-perovskite oxides exhibit a second-order magnetic phase transition. From the measured magnetization data of an LaNaMnMoO 6 sample as a function of the magnetic applied field, the associated magnetic entropy change |-ΔSM| and the relative cooling power (RCP) have been determined. In the vicinity of T C , |-ΔSM| reached, in a magnetic applied field of 8 T, a maximum value of ∼4 J kg -1 K -1 . Our sample undergoes a large magnetocaloric effect at near-room temperature. Resistivity measurements reveal the presence of an insulating-metal transition at Tρ = 180 K. A magnetoresistance of 30% has been observed at room temperature for 6 T, significantly larger than that reported for the A 2 FeMoO 6 (A = Sr, Ba) double-perovskite system.
Microstructure and texture dependence of the dielectric anomalies and dc conductivity of Bi3TiNbO9 ferroelectric ceramics

NASA Astrophysics Data System (ADS)

Moure, A.; Pardo, L.

2005-04-01

Ceramics of composition Bi3TiNbO9 (BTN) and perovskite-layered structure (Aurivillius type) [B. Aurivillius, Ark. Kemi 1, 463 (1949)] were processed by natural sintering and hot pressing from amorphous precursors. Precursors were obtained by mechanochemical activation of stoichiometric mixtures of oxides. These materials are in general interesting for their use as high-temperature piezoelectrics. Among them, BTN possesses the highest ferroparaelectric phase-transition temperature (>900°C). The transition temperature establishes the working limit of the ceramic and the electric properties, especially the dc conductivity, affect on its polarizability. In this work, dielectric studies of BTN ceramics with controlled texture and microstructure have been made at 1, 100KHz, and 1MHZ and in the temperature range from 200°C up to the ferroparaelectric transition temperature. Values of ɛ'˜250 at 200°C are achieved in ceramics hot pressed at temperatures as low as 700°C for 1h.
Plasmon and exciton superconductivity mechanisms in layered structures

NASA Technical Reports Server (NTRS)

Gabovich, A. M.; Pashitskiy, E. A.; Uvarova, S. K.

1977-01-01

Plasmon and exciton superconductivity mechanisms are discussed. Superconductivity in a three layer metal semiconductor metal and insulator semimetal insulator sandwich structure was described in terms of the temperature dependent Green function of the longitudinal (Coulomb) field. The dependences of the superconducting transition temperature on structure parameters were obtained. In a semiconducting film, as a result of interactions of degenerate free carriers with excitons, superconductivity exists only in a certain range of parameter values, and the corresponding critical temperature is much lower than in the plasmon mechanism of superconductivity.
Evolution of structural, magnetic and transport behavior by Pr doping in SrRuO3

NASA Astrophysics Data System (ADS)

Gupta, Renu; Pramanik, A. K.

2018-05-01

Here we report the evolution of structural, magnetic and transport behavior in perovskite based ruthenates Sr1-xPrxRuO3 (x=0.0 and 0.1). The substitution of Pr on Sr site retains orthorhombic structure while we find the slight change in structural parameters. The SrRuO3 has itinerant ferromagnet (FM) type nature of ordering temperature ˜160 K and below the transition temperature showing large bifurcation between ZFC and FC magnetization. By Pr doping, the magnetic moment decreases with decreasing bifurcation of ZFC and FC. The ZFC data show three distinct peaks (three transition temperature; TM1,TM2 and TM3). The magnetization study of both the samples, at high temperature fitted with modified CWL showing the decreasing value of ordering temperature by Pr doping matches close to TM2. The low-temperature isothermal magnetization M (H) data show that the high field saturation moment has decreased by Pr doping. The Arrott plot gives spontaneous magnetization (Ms) which is also decreased by Pr substitution. Evolution of Rhodes-Wohlfarth ratio value increases, which suggests that FM in this system evolves toward the more itinerant type by Pr doping. The electrical resistivity ρ(T) of both the samples show metallic behavior, in the all temperature range and ρ(T) increases by Pr doping while around below 45 K, the resistivity decreases by Pr doping and this crossing temperature also matches with ZFC data.
Crystalline, Glassy and Polymeric Electrolytes:. Similarities and Differences in Ionic Transport Mechanisms

NASA Astrophysics Data System (ADS)

Souquet, Jean Louis

2006-06-01

Ionocovalent crystals or glasses as well as molten salts or salt polymer complexes are currently studied as electrolytes for high energy density batteries. Their large Red/Ox stability range results from their thermodynamic or kinetic characteristics. For all these electrolytes, charge carriers are the consequence of local deviations from electroneutrality, identified as point defects for ionic crystals or partial dissociation in disordered structures. The charge carriers formation derives from a similar activated process. The main difference comes from the migration process, which depends on the dynamic properties of the surrounding medium. When the structural relaxation time is large, an activated process, mainly enthalpic, prevails for charge carriers migration. It is the usual case for ionic crystals or glasses. In the liquid or overcooled liquid states, the structural relaxation time of the medium is shorter that the time required for the activated migration process to occur and a local reorganization of the medium vanishes the energy barrier and provides the free volume necessary to ionic migration. In that case, the migration is mainly an entropic process. The configurational entropy necessary to this process decreases with temperature and vanishes at the so called ideal glass transition temperature which can be estimated by extrapolation of the transport properties or of the thermodynamic characteristics of the medium. However, at the experiment time scale, this configurational entropy disappears at a somewhat higher temperature, the glass transition temperature at which the structural relaxation time corresponds to the measurement time. Some glass forming ionic melts studied in a large temperature scale, over and below the glass transition temperature, evidence the two, enthalpic and entropic, migration mechanisms, allowing the determination of the thermodynamic characteristics of the charge carriers formation and migration. Some recent results indicate that entropic process, associated to long scale deformations, may also exist in crystalline structures.
Temperature-sensitive elastin-mimetic dendrimers: Effect of peptide length and dendrimer generation to temperature sensitivity.

PubMed

Kojima, Chie; Irie, Kotaro; Tada, Tomoko; Tanaka, Naoki

2014-06-01

Dendrimers are synthetic macromolecules with unique structure, which are a potential scaffold for peptides. Elastin is one of the main components of extracellular matrix and a temperature-sensitive biomacromolecule. Previously, Val-Pro-Gly-Val-Gly peptides have been conjugated to a dendrimer for designing an elastin-mimetic dendrimer. In this study, various elastin-mimetic dendrimers using different length peptides and different dendrimer generations were synthesized to control the temperature dependency. The elastin-mimetic dendrimers formed β-turn structure by heating, which was similar to the elastin-like peptides. The elastin-mimetic dendrimers exhibited an inverse phase transition, largely depending on the peptide length and slightly depending on the dendrimer generation. The elastin-mimetic dendrimers formed aggregates after the phase transition. The endothermal peak was observed in elastin-mimetic dendrimers with long peptides, but not with short ones. The peptide length and the dendrimer generation are important factors to tune the temperature dependency on the elastin-mimetic dendrimer. Copyright © 2013 Wiley Periodicals, Inc.

Electronic origin of high-temperature superconductivity in single-layer FeSe superconductor.

PubMed

Liu, Defa; Zhang, Wenhao; Mou, Daixiang; He, Junfeng; Ou, Yun-Bo; Wang, Qing-Yan; Li, Zhi; Wang, Lili; Zhao, Lin; He, Shaolong; Peng, Yingying; Liu, Xu; Chen, Chaoyu; Yu, Li; Liu, Guodong; Dong, Xiaoli; Zhang, Jun; Chen, Chuangtian; Xu, Zuyan; Hu, Jiangping; Chen, Xi; Ma, Xucun; Xue, Qikun; Zhou, X J

2012-07-03

The recent discovery of high-temperature superconductivity in iron-based compounds has attracted much attention. How to further increase the superconducting transition temperature (T(c)) and how to understand the superconductivity mechanism are two prominent issues facing the current study of iron-based superconductors. The latest report of high-T(c) superconductivity in a single-layer FeSe is therefore both surprising and significant. Here we present investigations of the electronic structure and superconducting gap of the single-layer FeSe superconductor. Its Fermi surface is distinct from other iron-based superconductors, consisting only of electron-like pockets near the zone corner without indication of any Fermi surface around the zone centre. Nearly isotropic superconducting gap is observed in this strictly two-dimensional system. The temperature dependence of the superconducting gap gives a transition temperature T(c)~ 55 K. These results have established a clear case that such a simple electronic structure is compatible with high-T(c) superconductivity in iron-based superconductors.
Floating stacking faults on the (111) surface of FCC metals: a finite-temperature first-principles study

NASA Astrophysics Data System (ADS)

Rechtsman, Mikael; de Gironcoli, Stefano; Ceder, Gerbrand; Marzari, Nicola

2003-03-01

The (111) surfaces of FCC metals can develop anomalous thermal expansion properties at high temperatures (e.g. for the case of Ag(111)), and display floating stacking faults during homoepitaxial growth in the presence of surfactants. Inspired by the results of high-temperature ensemble-DFT molecular dynamics simulations, we investigate here the relative stability of FCC and HCP stacking in simple and transition metals (Al, Ag, Zn), searching for a structural phase transition taking place at the surface layer in the high-temperature regime. We use a combination of total-energy structural relaxations and linear-response perturbation theory to determine the surface phonon dispersions, and then the relative free energies in the quasi-harmonic approximation. Our results in Al show that the vibrational entropy strongly favors HCP stacking, substantially offsetting the energetic cost of the stacking fault that becomes favored close to the melting temperature. Besides its fundamental interest, HCP phonon softening is relevant in determining the relative stability of small islands during homoeptiaxial growth.
Equilibrium and kinetics of DNA overstretching modeled with a quartic energy landscape.

PubMed

Argudo, David; Purohit, Prashant K

2014-11-04

It is well known that the dsDNA molecule undergoes a phase transition from B-DNA into an overstretched state at high forces. For some time, the structure of the overstretched state remained unknown and highly debated, but recent advances in experimental techniques have presented evidence of more than one possible phase (or even a mixed phase) depending on ionic conditions, temperature, and basepair sequence. Here, we present a theoretical model to study the overstretching transition with the possibility that the overstretched state is a mixture of two phases: a structure with portions of inner strand separation (melted or M-DNA), and an extended phase that retains the basepair structure (S-DNA). We model the double-stranded DNA as a chain composed of n segments of length l, where the transition is studied by means of a Landau quartic potential with statistical fluctuations. The length l is a measure of cooperativity of the transition and is key to characterizing the overstretched phase. By analyzing the different values of l corresponding to a wide spectrum of experiments, we find that for a range of temperatures and ionic conditions, the overstretched form is likely to be a mix of M-DNA and S-DNA. For a transition close to a pure S-DNA state, where the change in extension is close to 1.7 times the original B-DNA length, we find l ? 25 basepairs regardless of temperature and ionic concentration. Our model is fully analytical, yet it accurately reproduces the force-extension curves, as well as the transient kinetic behavior, seen in DNA overstretching experiments.
Traversing the folding pathway of proteins using temperature-aided cascade molecular dynamics with conformation-dependent charges.

PubMed

Jani, Vinod; Sonavane, Uddhavesh; Joshi, Rajendra

2016-07-01

Protein folding is a multi-micro second time scale event and involves many conformational transitions. Crucial conformational transitions responsible for biological functions of biomolecules are difficult to capture using current state-of-the-art molecular dynamics (MD) simulations. Protein folding, being a stochastic process, witnesses these transitions as rare events. Many new methodologies have been proposed for observing these rare events. In this work, a temperature-aided cascade MD is proposed as a technique for studying the conformational transitions. Folding studies for Engrailed homeodomain and Immunoglobulin domain B of protein A have been carried out. Using this methodology, the unfolded structures with RMSD of 20 Å were folded to a structure with RMSD of 2 Å. Three sets of cascade MD runs were carried out using implicit solvation, explicit solvation, and charge updation scheme. In the charge updation scheme, charges based on the conformation obtained are calculated and are updated in the topology file. In all the simulations, the structure of 2 Å was reached within a few nanoseconds using these methods. Umbrella sampling has been performed using snapshots from the temperature-aided cascade MD simulation trajectory to build an entire conformational transition pathway. The advantage of the method is that the possible pathways for a particular reaction can be explored within a short duration of simulation time and the disadvantage is that the knowledge of the start and end state is required. The charge updation scheme adds the polarization effects in the force fields. This improves the electrostatic interaction among the atoms, which may help the protein to fold faster.
Hubble/WFC3 Spectroscopy of the Transiting Exoplanets WASP-19b and WASP-17b

NASA Technical Reports Server (NTRS)

Mandell, A.; Haynes, K.; Sinukoff, E.; Deming, D.; Wlikins, A.; Madhusudhan, N.; Agol, E.; Burrows, A.; Charbonneau, D.; Gilliland, R.;

2012-01-01

Measurements of transiting exoplanets that target extremes in parameter space offer the best chance to disentangle the structure and composition of the atmospheres of hot Jupiters. WASP-19b is one of the hottest exoplanets discovered to date, while WASP-17b has a much lower equilibrium temperature but has one of the largest atmospheric radii of known transiting planets. We discuss results from HST/WFC3 grism 1.1-1.7 micron spectroscopy of these planets during transit. We compare our integrated-light transit depths to previous IR transit photometry, and derive the 1.4-micron water absorption spectrum. We discuss implications for the atmospheric composition and structure of these hot Jupiters, and outline future observations that will further expand on these results.

Element-specific study of the temperature dependent magnetization of Co-Mn-Sb thin films

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

Schmalhorst, J.; Ebke, D.; Meinert, M.

Magnetron sputtered thin Co-Mn-Sb films were investigated with respect to their element-specific magnetic properties. Stoichiometric Co{sub 1}Mn{sub 1}Sb{sub 1} crystallized in the C1{sub b} structure has been predicted to be half-metallic and is therefore of interest for spintronics applications. It should show a characteristic antiferromagnetic coupling of the Mn and Co magnetic moments and a transition temperature T{sub C} of about 480K. Although the observed transition temperature of our 20nm thick Co{sub 32.4}Mn{sub 33.7}Sb{sub 33.8}, Co{sub 37.7}Mn{sub 34.1}Sb{sub 28.2} and Co{sub 43.2}Mn{sub 32.6}Sb{sub 24.2} films is in quite good agreement with the expected value, we found a ferromagnetic coupling ofmore » the Mn and Co magnetic moments which indicates that the films do not crystallize in the C1{sub b} structure and are probably not fully spin-polarized. The ratio of the Co and Mn moments does not change up to the transition temperature and the temperature dependence of the magnetic moments can be well described by the mean field theory.« less
Polymorphic phase transitions and molecular motion in pyridinium chlorochromate

NASA Astrophysics Data System (ADS)

Pajaķ, Z.; Szafrańska, B.; Czarnecki, P.; Mayer, J.; Kozak, A.

1997-08-01

DTA, DSC, NMR and dielectric studies have been performed for pyridinium chlorochromate over a wide temperature range. A sequence of four solid-solid phase transitions was discovered. The in-plane complex reorientation of the cation is described by a three-well potential model with two correlation times. At higher temperatures one observes simultaneous cation tumbling and diffusion. Thus existence of a new ionic plastic phase is revealed. The domain structure observed suggests ferroelastic properties of the compound.
Compendium of Post-Failure Analysis Techniques for Composite Materials.

DTIC Science & Technology

1987-01-01

HHdrocarbon 285.0 Ether or alcohol 286.5 Ketone 288.0 Ester 288.8 (Ref. 5) Figure 3-37. Carbon Peak Shifts in XPS 5-B70227Rt -130 " Hydrocarbon...structure overlays composite material since neutrons are not as attenuated by metal as X-rays, and are relatively sensitive to poly - meric materials...Thermal Aging 3-18 Glass Transition Temperature Determination - 3-37 TMA Penetration Test Setup 3-19 Glass Transition Temperature Determination - 3-37 TMA
Point defects in Cu 2ZnSnSe 4(CZTSe): Resonant X-ray diffraction study of the low-temperature order/disorder transition

DOE PAGES

Schelhas, L. T.; Stone, K. H.; Harvey, S. P.; ...

2017-07-25

We report that the interest in Cu 2ZnSn(S,Se) 4 (CZTS) for photovoltaic applications is motivated by similarities to Cu(In,Ga)Se 2 while being comprised of non-toxic and earth abundant elements. However, CZTS suffers from a V oc deficit, where the V oc is much lower than expected based on the band gap, which may be the result of a high concentration of point-defects in the CZTS lattice. Recently, reports have observed a low-temperature order/disorder transition by Raman and optical spectroscopies in CZTS films and is reported to describe the ordering of Cu and Zn atoms in the CZTS crystal structure. Tomore » directly determine the level of Cu/Zn ordering, we have used resonant-XRD, a site, and element specific probe of long range order. We used CZTSe films annealed just below and quenched from just above the transition temperature; based on previous work, the Cu and Zn should be ordered and highly disordered, respectively. Our data show that there is some Cu/Zn ordering near the low temperature transition but significantly less than high chemical order expected from Raman. Finally, to understand both our resonant-XRD results and the Raman results, we present a structural model that involves antiphase domain boundaries and accommodates the excess Zn within the CZTS lattice.« less
Magnetic behavior of R 2Co 14B hydrides (R = La, Pr, Sm, Gd, Tb and Y)

NASA Astrophysics Data System (ADS)

Zhang, L. Y.; Pourarian, F.; Wallace, W. E.

1988-08-01

The structure and magnetic properties of R 2Co 14B sysstems(R = La, Pr, Nd, Sm, Gd, Tb and Y) and their hydrides were studied by means of bulk magnetometry. All R 2Co 14B hydrides presently studied occur in the tetragonal Nd 2Fe 14B-type crystal structure. The composition-temperature isotherms measured fro selected Gd- and Nd- containing systems exhibit some indication of a platuau pressure at higher hydrogen concentrations. Hydrogenation expands the unit volume, Vc, by 1.5 to 3.0%, depending on the nature of R and the content of hydrogen. It was found that introduction of hydrogen into the lattice decreases Ms of the Co sublittice. This is attributed to the effect of electron charge transfer from Hto Co-3d sublittice. Hydrogennation significantly decreases the anistropy fields, HA, and the spin-reorientation transition temperatur, TSR, for Prand Tb-based intermetallics. The results indicates that the hydrogen makes the compounds magnetically softer, which is attributed to the influence of hydrogen on both the 3d and R sublittices. Two types of spin-reorientation transition for the Nd 2Co 14B system were observed. Hydrogenaration reduces both the low transition temperature, TSR 1, and the high transition temperature, TSR 2, which is explained using the Boltich-Wallace mechanism.
The glass-liquid transition of water on hydrophobic surfaces

NASA Astrophysics Data System (ADS)

Souda, Ryutaro

2008-09-01

Interactions of thin water films with surfaces of graphite and vitrified room-temperature ionic liquid [1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6])] were investigated using time-of-flight secondary ion mass spectrometry as a function of temperature and annealing time to elucidate the glass-liquid transition of water at the molecular level. Surface diffusion of water occurs at temperatures higher than 120K, thereby forming three-dimensional clusters (a two-dimensional layer) on the [bmim][PF6] (graphite) surface. The hydrophobic effect of the surface decreases with increasing coverage of water; the bulklike properties evolve up to 40 ML, as evidenced by the occurrence of film dewetting at around the conventional glass transition temperature (140K). Results also showed that aging is necessary for the water monolayer (a 40 ML water film) to dewet the graphite ([bmim][PF6]) surface. The occurrence of aging is explainable by the successive evolution of two distinct liquids during the glass-liquid transition: low density liquid is followed by supercooled liquid water. The water monolayer on graphite is characterized by the preferred orientation of unpaired OH groups toward the surface; this structure is arrested during the aging time despite the occurrence of surface diffusion. However, the water monolayer formed on the [bmim][PF6] surface agglomerates immediately after the commencement of surface diffusion. The structure of low density liquid tends to be arrested by the attractive interaction with the neighbors.
Quantum tricritical point in the temperature-pressure-magnetic field phase diagram of CeTiGe 3

DOE PAGES

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

2018-01-22

We report the temperature-pressure-magnetic eld phase diagram of the ferromagnetic Kondolattice CeTiGe 3 determined by means of electrical resistivity measurements. Measurements up to ~5.8GPa reveal a rich phase diagram with multiple phase transitions. At ambient pressure, CeTiGe 3 orders ferromagnetically at T C =14 K. Application of pressure suppresses T C, but a pressure induced ferromagnetic quantum criticality is avoided by the appearance of two new successive transitions for p>4.1GPa that are probably antiferromagnetic in nature. These two transitions are suppressed under pressure, with the lower temperature phase being fully suppressed above 5.3GPa. The critical pressures for the presumed quantummore » phase transitions are p1≅4.1GPa and p2≅5.3GPa. Above 4.1GPa, application of magnetic eld shows a tricritical point evolving into a wing structure phase with a quantum tricritical point at 2.8T at 5.4GPa, where the rst order antiferromagneticferromagnetic transition changes into the second order antiferromagnetic-ferromagnetic transition.« less
Invalidity of the Fermi liquid theory and magnetic phase transition in quasi-1D dopant-induced armchair-edged graphene nanoribbons

NASA Astrophysics Data System (ADS)

Hoi, Bui Dinh; Davoudiniya, Masoumeh; Yarmohammadi, Mohsen

2018-04-01

Based on theoretically tight-binding calculations considering nearest neighbors and Green's function technique, we show that the magnetic phase transition in both semiconducting and metallic armchair graphene nanoribbons with width ranging from 9.83 Å to 69.3 Å would be observed in the presence of injecting electrons by doping. This transition is explained by the temperature-dependent static charge susceptibility through calculation of the correlation function of charge density operators. This work showed that charge concentration of dopants in such system plays a crucial role in determining the magnetic phase. A variety of multicritical points such as transition temperatures and maximum susceptibility are compared in undoped and doped cases. Our findings show that there exist two different transition temperatures and maximum susceptibility depending on the ribbon width in doped structures. Another remarkable point refers to the invalidity (validity) of the Fermi liquid theory in nanoribbons-based systems at weak (strong) concentration of dopants. The obtained interesting results of magnetic phase transition in such system create a new potential for magnetic graphene nanoribbon-based devices.
Synthesis and Characterization of A2Mo3O 12 Materials

NASA Astrophysics Data System (ADS)

Young, Lindsay Kay

Negative thermal expansion (NTE) materials have attracted considerable research interest in recent decades. These unique materials shrink when heated, offering a potential means to control the overall thermal expansion of composites. Several families of materials display this behavior, the largest of which is the A2Mo3O12 family (also called the scandium tungstate family), in which A is a trivalent cation and M is molybdenum or tungsten. These materials show NTE in an orthorhombic structure, but many members transform to a monoclinic structure with positive expansion at low temperatures. Many properties of these materials are dependent on their elemental composition, especially the identity of the A3+ cation. This includes the magnitude of NTE, as well as the phase transition behavior as a function of temperature and pressure. It is also possible to create "mixed site" cation A2Mo3O12 materials, in which the A site is occupied by two different cations. These are described as AxA'2-xM3O12 materials, as the composition A:A' can vary. Creating these new compositions may result in different phase transition properties or the ability to tune the NTE properties of these materials. In this work, the focus was on synthesis and characterization of indium gallium molybdate (InxGa2-xM3O12). The non-hydrolytic sol-gel (NHSG) method was used to synthesize indium gallium molybdate while exploring a variety of reaction parameters. While the goal was to create stoichiometric, homogenous materials, it was found that this could not be accomplished using easily accessible parameters during NHSG reactions. However, it was discovered that certain conditions allowed unusually low temperature (230 °C) crystallization of these materials. Similar conditions were explored for single cation A2Mo3O12 materials, and it was determined that crystallization of indium molybdate, iron molybdate, and scandium molybdate was possible at temperatures of 230 or 300 °C. This extremely low temperature crystallization may provide the opportunity for exploring the in situ synthesis of polymer composites containing these materials, as the crystallization temperatures are compatible with many polymer systems. In the second part of this thesis, the high pressure behavior of a number of A2Mo3O12 and AA'Mo3O12 materials was studied. The open frameworks of NTE compounds are generally prone to pressure induced phase transitions. NTE materials may have to withstand high pressures during production or regular use of composites, thus understanding the high pressure behavior of these materials is necessary for effective application. Irreversible transitions to new phases or amorphization at high pressures could lead to failure of composites, as these phases are not expected to exhibit any NTE properties. Studies were carried out at the Advanced Photon Source at Argonne National Laboratory at pressures up to 5-7 GPa using a diamond anvil cell. The materials investigated could be divided into three groups based on distinct types of high pressure behavior. The room temperature monoclinic Group1 compounds (A2 = Al2, Fe2, FeAl, AlGa) underwent a similar sequence of reversible subtle phase transitions before undergoing a major structural transition to a common high pressure structure. The unit cell of this high pressure phase was successfully indexed, and the transition was found to be reversible upon decompression. Phase transition pressures increased with decreasing A-site cation radius. In contrast, Group2 materials (A = Cr, Y) retained their low temperature monoclinic structures up to the highest pressures investigated. The remaining materials (A2 = In2, InGa) underwent a different sequence of subtle transitions followed by an irreversible transition at higher pressures. The patterns belonging to these high pressure phases are unlike those of the first group. No patterns similar to InGaMo3O12 were found in the literature, while In2Mo3O12 may transform to the same high pressure polymorph as In2W3O12. The classification of A2Mo3O12 materials into several groups with distinct high pressure behavior adds pertinent knowledge to the field that may help elucidate the structures of previously studied materials, and ultimately may help predict the behavior of compositions that have not yet been explored.
Conformational and orientational order and disorder in solid polytetrafluoroethylene

NASA Astrophysics Data System (ADS)

Sprik, Michiel; Rothlisberger, Ursula; Klein, Michael L.

The low pressure phase diagram of solid polytetrafluoroethylene (PTFE/Teflon) has been investigated using constant temperature-constant pressure molecular dynamics techniques and a new all-atom potential model for fluorocarbons. The simulation was started in an ordered low temperature phase in which the molecules are parallel and have a helical conformation with a pitch of uniform magnitude and sign (chirality). In accordance with experiment, a transition to an orientationally disordered state is observed upon heating. The coherent helical winding of CF2 groups also disappears abruptly at the transition but short helical segments remain and become equally distributed between left and right chirality with increasing temperature. The orientational and conformational disorder is accompanied by translational diffusion along the chain direction. At a still higher temperature melting sets in. On cooling, the disordered solid phase is recovered and its structure is shown to be identical to that generated on heating. On further cooling, a spontaneous ordering transition is observed but the system fails to recover a uniform helical ground state. Instead, the high pressure ordered monoclinic all- trans (alkane-like) structure is obtained: an observation that indicates a deficiency in the potential model.
LARC-TPI and new thermoplastic polyimides

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

Yamaguchi, A.; Ohta, M.

1987-02-01

The LARC-TPI linear thermoplastic polyimide has been developed by NASA for high temperature adhesive applications in aerospace structures in the forms of varnish, films, powders, and prepregs. LARC-TPI improves adhesive processability and lowers glass transition temperature, while retaining mechanical, thermal and electrical properties inherent in the polyimides. It may be used as a structural adhesive for metals, composites, ceramics, and films. 8 references.
Rate Kinetics and Molecular Dynamics of the Structural Transitions in Amyloidogenic Proteins

NASA Astrophysics Data System (ADS)

Steckmann, Timothy M.

Amyloid fibril aggregation is associated with several horrific diseases such as Alzheimer's, Creutzfeld-Jacob, diabetes, Parkinson's and others. The process of amyloid aggregation involves forming myriad different metastable intermediate aggregates. Amyloid fibrils are composed of proteins that originate in an innocuous alpha-helix or random-coil structure. The alpha-helices convert their structure to beta-strands that aggregate into beta-sheets, and then into protofibrils, and ultimately into fully formed amyloid fibrils. On the basis of experimental data, I have developed a mathematical model for the kinetics of the reaction pathways and determined rate parameters for peptide secondary structural conversion and aggregation during the entire fibrillogenesis process from random coil to fibrils, including the molecular species that accelerate the conversions. The specific steps of the model and the rate constants that are determined by fitting to experimental data provide insight on the molecular species involved in the fibril formation process. To better understand the molecular basis of the protein structural transitions and aggregation, I report on molecular dynamics (MD) computational studies on the formation of amyloid protofibrillar structures in the small model protein ccbeta, which undergoes many of the structural transitions of the larger, naturally occurring amyloid forming proteins. Two different structural transition processes involving hydrogen bonds are observed for aggregation into fibrils: the breaking of intrachain hydrogen bonds to allow beta-hairpin proteins to straighten, and the subsequent formation of interchain hydrogen bonds during aggregation into amyloid fibrils. For my MD simulations, I found that the temperature dependence of these two different structural transition processes results in the existence of a temperature window that the ccbeta protein experiences during the process of forming protofibrillar structures. Both the mathematical modeling of the kinetics and the MD simulations show that molecular structural heterogeneity is a major factor in the process. The MD simulations also show that intrachain and interchain hydrogen bonds breaking and forming is strongly correlated to the process of amyloid formation.
Electronic structure of negative charge transfer CaFeO3 across the metal-insulator transition

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

NASA Astrophysics Data System (ADS)

Celtek, M.; Sengul, S.

2018-03-01

In the present work, the glass formation process and structural properties of Zr50Cu50-xCox (0 ≤ x ≤ 50) bulk metallic glasses were investigated by a molecular dynamics simulation with the many body tight-binding potentials. The evolution of structure and glass formation process with temperature were discussed using the coordination number, the radial distribution functions, the volume-temperature curve, icosahedral short-range order, glass transition temperature, Voronoi analysis, Honeycutt-Andersen pair analysis technique and the distribution of bond-angles. Results indicate that adding Co causes similar responses on the nature of the Zr50Cu50-xCox (0 ≤ x ≤ 50) alloys except for higher glass transition temperature and ideal icosahedral type ordered local atomic environment. Also, the differences of the atomic radii play the key role in influencing the atomic structure of these alloys. Both Cu and Co atoms play a significant role in deciding the chemical and topological short-range orders of the Zr50Cu50-xCox ternary liquids and amorphous alloys. The glass-forming ability of these alloys is supported by the experimental observations reported in the literature up to now.
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.

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