The first-order structural phase transition of YSb

2010 ◽  
Vol 88 (8) ◽  
pp. 591-596
Author(s):  
Hongzhi Fu ◽  
WenFang Liu ◽  
Tao Gao
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Structural Phase ◽  
Density Functional Theory Method ◽  
Generalized Gradient ◽  
First Order ◽  
Thermal Expansion Coefficients ◽  
Increasing Temperature

The high-pressure induced phase transition of YSb has been studied using the density functional theory method within the generalized gradient approximation. It was found that the first-order structural phase transition began to occur at 30.8 GPa, agreeing well with available experiments and theoretical calculations. In this phase transition, we do not find changes in the heat capacity and thermal expansion coefficients at lower and higher temperature, but the transition pressures decrease with temperature. The bulk modulus and Debye temperature decrease with increasing temperature, while they increase with increasing pressure. Also, the density of states and band structure of these two compounds with B1 and B2 structures have been presented and analyzed.

scholarly journals PRETRANSITIONAL PHENOMENA IN REGION OF STRUCTURAL PHASE TRANSITION IN SODIUM PERCHLORATE

2019 ◽  
Vol 63 (1) ◽  
pp. 64-70
Author(s):  
Amil R. Aliev ◽  
Isa R. Akhmedov ◽  
Murad G. Kakagasanov ◽  
Zakir A. Aliev ◽  
Sergey P. Kramynin
Keyword(s):  
Phase Transition ◽  
Transition Temperature ◽  
Phase Transition Temperature ◽  
Structural Phase Transition ◽  
Structural Phase ◽  
Sodium Perchlorate ◽  
First Order ◽  
Temperature Range ◽  
Temperature Dependences ◽  
Increasing Temperature

Structural and dynamic properties and molecular relaxation processes in crystalline sodium NaClO4 perchlorate in the temperature range from 300 K to 650 K were studied by Raman spectroscopy. The temperature dependences of the position of the maximum v (frequency), the width w and the intensity I of the spectral band, corresponding to the fully symmetric vibration v1(A) of the ClO4–1 perchlorate ion, in the spectral range from 933 cm–1 to 944 cm–1 were analyzed. The frequency v and intensity I decrease, and the width w increases with the increasing temperature. It is shown that these temperature dependences have certain features at a temperature of 460 K. With a further increase in temperature, the frequency v decreases more rapidly, the width w increases, and the intensity I decreases more intensively. In the temperature range from 460 K to the temperature Tstr = 581 K of the first order structural phase transition, we observe a deviation of the temperature dependence of the frequency and width from the linear dependences characteristic of lower temperatures. These deviations appear at a temperature of 460 K and increase with the increasing temperature and approaching the phase transition temperature. It has been established that in the crystalline sodium perchlorate NaClO4 a structural first-order phase transition is stretched. At the phase transition temperature (Tstr = 581 K), the width increases sharply, and the frequency decreases sharply, decreasing with a further increase in temperature. The existence of a pretransitional region in the studied crystalline sodium perchlorate NaClO4 was found. This pre-transition region occurs in the temperature range from 460 K to Tstr = 581 K.

High-pressure structural phase transition and metallization in Ga2S3 under non-hydrostatic and hydrostatic conditions up to 36.4 GPa

2021 ◽  
Author(s):  
Linfei Yang ◽  
Jianjun Jiang ◽  
Lidong Dai ◽  
Haiying Hu ◽  
Meiling Hong ◽  
...  
Keyword(s):  
Phase Transition ◽  
Raman Spectroscopy ◽  
High Pressure ◽  
Structural Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Theoretical Calculations ◽  
Structural Phase

The vibrational, electrical and structural properties of Ga2S3 were explored by Raman spectroscopy, EC measurements, HRTEM and First-principles theoretical calculations under different pressure environments up to 36.4 GPa.

Temperature-triggered order–disorder phase transition in molecular-ionic material N-butyldiethanolammonium picrate monohydrate

RSC Advances ◽  
2016 ◽  
Vol 6 (73) ◽  
pp. 69546-69550 ◽  
Author(s):  
Tariq Khan ◽  
Muhammad Adnan Asghar ◽  
Zhihua Sun ◽  
Chengmin Ji ◽  
Lina Li ◽  
...  
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
Structural Phase ◽  
Dielectric Materials ◽  
Disorder Phase Transition ◽  
First Order ◽  
Oxygen Atoms

We report an organic–ionic material that undergoes a first-order structural phase transition, induced by order–disorder of oxygen atoms in picrate anion. This strategy offers a potential pathway to explore new switchable dielectric materials.

scholarly journals Near-room-temperature reversible giant barocaloric effects in [(CH3)4N]Mn[N3]3 hybrid perovskite

2020 ◽  
Vol 1 (9) ◽  
pp. 3167-3170 ◽  
Author(s):  
Jorge Salgado-Beceiro ◽  
Ariel Nonato ◽  
Rosivaldo Xavier Silva ◽  
Alberto García-Fernández ◽  
Manuel Sánchez-Andújar ◽  
...  
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
Room Temperature ◽  
Structural Phase ◽  
Inorganic Perovskite ◽  
First Order ◽  
Hybrid Perovskite

We report giant reversible barocaloric effects in [(CH3)4N]Mn[N3]3 hybrid organic–inorganic perovskite, near its first-order cubic-monoclinic structural phase transition at T0 ∼ 305 K.

Janus monolayer of WSeTe, a new structural phase transition material driven by electrostatic gating

Nanoscale ◽  
2018 ◽  
Vol 10 (46) ◽  
pp. 21629-21633 ◽  
Author(s):  
Yajing Sun ◽  
Zhigang Shuai ◽  
Dong Wang
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
Structural Phase Transition ◽  
Density Functional ◽  
Structural Phase ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electrostatic Gating ◽  
Phase Transition Kinetics

By density functional theory calculations, we show that the Janus monolayer of WSeTe has faster semiconductor–semimetal phase transition kinetics than MoTe2.

scholarly journals DFT Calculations of the Structural, Mechanical, and Electronic Properties of TiV Alloy Under High Pressure

Symmetry ◽  
2019 ◽  
Vol 11 (8) ◽  
pp. 972 ◽  
Author(s):  
Fang Yu ◽  
Yu Liu
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
Density Functional ◽  
Structural Phase ◽  
Applied Pressure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dimensionless Ratio

A calculation program based on the density functional theory (DFT) is applied to study the structural, mechanical, and electronic properties of TiV alloys with symmetric structure under high pressure. We calculate the dimensionless ratio, elastic constants, shear modulus, Young’s modulus, bulk modulus, ductile-brittle transition, material anisotropy, and Poisson’s ratio as functions of applied pressure. Results suggest that the critical pressure of structural phase transition is 42.05 GPa for the TiV alloy, and structural phase transition occurs when the applied pressure exceeds 42.05 GPa. High pressure can improve resistance to volume change, as well as the ductility and atomic bonding, but the strongest resistances to elastic and shear deformation occur at P = 5   GPa for TiV alloy. Furthermore, the results of the density of states (DOS) indicate that the TiV alloy presents metallicity. High pressure disrupts the structural stability of the TiV alloy with symmetry, thereby inducing structural phase transition.

Structural phase transition, electronic, elastic, and vibrational properties of LiAl intermetallic compound: insights from first-principles calculations

2017 ◽  
Vol 95 (8) ◽  
pp. 691-698
Author(s):  
Y. Mogulkoc ◽  
Y.O. Ciftci ◽  
G. Surucu
Keyword(s):  
Phase Transition ◽  
Density Of States ◽  
Structural Phase Transition ◽  
First Principles ◽  
Density Functional ◽  
Structural Phase ◽  
Type Structure ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Electronic Band

Using the first-principles calculations based on density functional theory (DFT), the structural, elastic, electronic, and vibrational properties of LiAl have been explored within the generalized gradient approximation (GGA) using the Vienna ab initio simulation package (VASP). The results demonstrate that LiAl compound is stable in the NaTl-type structure (B32) at ambient pressure, which is in good agreement with the experimental results and there is a structural phase transition from NaTl-type structure (B32) to CsCl-type structure (B2) at around 22.2 GPa pressure value. The pressure effects on the elastic properties have been discussed and the elastic property calculation indicates that the elastic instability could provide a phase transition driving force according to the variations relation of the elastic constant versus pressure. To gain further information about this, we also have investigated the other elastic parameters (i.e., Zener anisotropy factor, Poisson’s ratio, Young’s modulus, and isotropic shear modulus). The electronic band structure, total and partial density of states, phonon dispersion curves, and one-phonon density of states of B2 and B32 phases are also presented with results.

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