Phase transition, elastic, thermodynamic properties of zinc-blend BeSe from first-principles

2009 ◽  
Vol 404 (21) ◽  
pp. 3935-3940 ◽  
Author(s):  
Fanjie Kong ◽  
Gang Jiang
Keyword(s):  
Phase Transition ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Zinc Blend

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

Phase transition and thermodynamic properties of BiFeO3from first-principles calculations

2013 ◽  
Vol 22 (3) ◽  
pp. 037101 ◽  
Author(s):  
Qiang Li ◽  
Duo-Hui Huang ◽  
Qi-Long Cao ◽  
Fan-Hou Wang
Keyword(s):  
Phase Transition ◽  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculations

Phase transition and thermodynamic properties of SrS via first-principles calculations

2008 ◽  
Vol 17 (4) ◽  
pp. 1355-1359 ◽  
Author(s):  
Cheng Yan ◽  
Lu Lai-Yu ◽  
Jia Ou-He ◽  
Chen Xiang-Rong
Keyword(s):  
Phase Transition ◽  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculations

PHASE TRANSITION, ELASTIC AND THERMODYNAMIC PROPERTIES OF BERYLLIUM VIA FIRST PRINCIPLES

2013 ◽  
Vol 27 (24) ◽  
pp. 1350130 ◽  
Author(s):  
YAN CHENG ◽  
HAI-HUA CHEN ◽  
FAN-XIANG XUE ◽  
GUANG-FU JI ◽  
MIN GONG
Keyword(s):  
Phase Transition ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Density Functional ◽  
High Pressures ◽  
Intermediate Phase ◽  
Linear Thermal Expansion ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Bcc Phase

The phase transition, elastic and thermodynamic properties of beryllium (Be) have been studied at high pressures by plane-wave ultrasoft pseudopotential density functional theory (DFT) within the generalized gradient approximation (GGA). It is found that the hcp → bcc phase transition of Be occurs at 506 GPa (T = 0 K ) and occurs at 1200 K (P = 0 GPa ). The coefficients of linear thermal expansion of the hexagmal close-packed (hcp), bcc and orthorhombic Be have been calculated. The hcp → orthorhombic → bcc phase transitions do not occur in all range of pressures, that is to say, the orthorhombic Be is not an intermediate phase between the hcp and bcc Be. The obtained bulk modulus (B0) are 113.2 GPa (for hcp Be), 113.1 GPa (for bcc Be) and 70.5 GPa (for orthorhombic Be), respectively.

The structures, phase transition and elastic and thermodynamic properties of ZnS from first-principles calculations

2021 ◽  
pp. 2150143
Author(s):  
Bo Li ◽  
Weiyi Ren
Keyword(s):  
Phase Transition ◽  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
First Principles ◽  
Density Functional ◽  
Mechanical Stability ◽  
Theoretical Data ◽  
Debye Model ◽  
Volume Curve ◽  
Temperature And Pressure

The phase transition of zinc sulfide (ZnS) from Zinc-blende (ZB) to a rocksalt (RS) structure and the elastic, thermodynamic properties of the two structures under high temperature and pressure are investigated by first-principles study based on the pseudo-potential plane-wave density functional theory (DFT) combined with the quasi-harmonic Debye model. The lattice constant [Formula: see text], bulk modulus [Formula: see text] and the pressure derivative of bulk modulus [Formula: see text]’ of the two structures are calculated. The results are in good agreement with experimental results and the other theoretical data. From the energy–volume curve, enthalpy equal principle and mechanical stability criterion, the transition pressures from the ZB to the RS structure are 16.83, 16.96 and 16.61 GPa, respectively. The three results and the experimental values 14.7–18.1, 16 GPa are very close to each other. Then the elastic properties are also calculated under the pressure ranging from 0 to 30 GPa. Finally, through the quasi-harmonic Debye model, the thermodynamic properties dependence of temperature and pressure in the ranges between 0–1600 K and 0–30 GPa are obtained successfully.

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