Theoretical phase diagram of boron carbide from ambient to high pressure and temperature

2019 ◽  
Vol 125 (18) ◽  
pp. 185902 ◽  
Author(s):  
Antoine Jay ◽  
Olivier Hardouin Duparc ◽  
Jelena Sjakste ◽  
Nathalie Vast
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Boron Carbide ◽  
High Pressure And Temperature ◽  
Theoretical Phase Diagram

scholarly journals Melting curve and phase diagram of ammonia monohydrate at high pressure and temperature

2020 ◽  
Vol 153 (15) ◽  
pp. 154503
Author(s):  
H. Zhang ◽  
F. Datchi ◽  
L. M. Andriambariarijaona ◽  
G. Zhang ◽  
J. A. Queyroux ◽  
...  
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Melting Curve ◽  
High Pressure And Temperature

Unexpected coordination number and phase diagram of niobium diselenide under compression

2017 ◽  
Vol 19 (20) ◽  
pp. 13219-13229 ◽  
Author(s):  
Zhong-Li Liu ◽  
Hong Jia ◽  
Rui Li ◽  
Xiu-Lu Zhang ◽  
Ling-Cang Cai
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Coordination Number ◽  
Harmonic Approximation ◽  
Temperature Phase ◽  
High Pressure And Temperature ◽  
Niobium Diselenide ◽  
Temperature Phase Diagram

We discovered several new high-pressure structures of NbSe2 with unexpected coordination number and constructed its high pressure and temperature phase diagram based on quasi-harmonic approximation.

Phase transition and thermodynamic properties of beryllium telluride under high pressure

2015 ◽  
Vol 29 (15) ◽  
pp. 1550096
Author(s):  
Zhi-Cheng Guo ◽  
Fen Luo ◽  
Xiu-Lu Zhang ◽  
Cheng-An Liu ◽  
Ling-Cang Cai
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
Density Functional ◽  
Phonon Dispersion ◽  
Structural Parameters ◽  
Theoretical Work ◽  
Debye Model ◽  
Dielectric Tensor ◽  
High Pressure And Temperature

A theoretical investigation on structural, dynamical, phase diagram and thermodynamic properties of beryllium telluride (BeTe) under high pressure and temperature is presented in the framework of density functional theory. The calculated structural parameters of BeTe in both zinc blende (ZB) and nickel arsenide (NiAs) structures are in reasonable agreement with available experimental data and previous theoretical work. The phonon dispersion relations, dielectric tensor and Born effective charge are investigated within the density functional perturbation theory (DFPT). The investigation of the phase diagram indicated that the NiAs structure BeTe becomes stable at high pressure and temperature. Based on the quasiharmonic Debye model, the pressure and temperature dependences of bulk modulus, Grüneisen parameter, Debye temperature, specific heat and thermal expansion coefficient are all successfully obtained. We hope that the theoretical results reported here can give more insight into the structural and thermodynamic properties of other semiconductors at high temperature and pressure.

scholarly journals Chemical Stability of FeOOH at High Pressure and Temperature, and Oxygen Recycling in Early Earth History

2021 ◽  
Author(s):  
Egor Koemets ◽  
Timofey Fedotenko ◽  
Saiana Khandarkhaeva ◽  
Maxim Bykov ◽  
Elena Bykova ◽  
...  
Keyword(s):  
High Pressure ◽  
Chemical Stability ◽  
Early Earth ◽  
High Pressure And Temperature ◽  
Earth History
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