First-principles investigation of the structural stability of TKX-50 under high pressure

2021 ◽  
pp. 413229
Author(s):  
Xue Yang ◽  
Yun-Dan Gan ◽  
Fu-Sheng Liu ◽  
Ming-Jian Zhang ◽  
Bin Tang ◽  
...  
Keyword(s):  
High Pressure ◽  
Structural Stability ◽  
First Principles

First-Principles Investigations of Structural Stability of LuN

2013 ◽  
Vol 690-693 ◽  
pp. 559-563 ◽  
Author(s):  
Xiao Cui Yang ◽  
En Jie Zhang ◽  
Hong Yuan Ma ◽  
Jun Ping Xiao
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Structural Stability ◽  
First Principles ◽  
Phonon Dispersion ◽  
Type Structure ◽  
First Principles Calculations ◽  
Phonon Dispersion Curves ◽  
Elevated Pressures ◽  
Cscl Type

An investigation on structural stability of LuN under high pressure has been conducted using first-principles calculations. At elevated pressures LuN is predicted to undergo a phase transition from NaCl-type structure (B1) into CsCl-type structure (B2). The predicted transition pressure is 220 GPa. The phonon dispersion curves of B1 and B2 at 0 and 220 GPa are presented.

scholarly journals First principles investigations of the structural stability and thermal dynamical properties of metal Ba under high pressure

2012 ◽  
Vol 61 (14) ◽  
pp. 146301
Author(s):  
Zhou Da-Wei ◽  
Lu Cheng ◽  
Li Gen-Quan ◽  
Song Jin-Fan ◽  
Song Yu-Ling ◽  
...  
Keyword(s):  
High Pressure ◽  
Structural Stability ◽  
First Principles ◽  
Dynamical Properties

Structural Phase Stability and Electronic Properties of Magnesium under High Pressure from First-Principles Calculations

2014 ◽  
Vol 668-669 ◽  
pp. 64-69
Author(s):  
Qiu Xiang Liu ◽  
Rui Jun Zhang ◽  
Fang Zhang
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Calculations ◽  
Pseudopotential Calculations ◽  
Bcc Structure ◽  
Hcp Structure ◽  
Structure Properties

First-principles pseudopotential calculations have been performed to investigate the structural stability and electronic properties of magnesium considering three possible structures under high pressure. The results show that magnesium crystallizes in the hcp structure is to be the most stable structure at the ground state, because of the lowest total energy. Magnesium undergoes a pressure-induced phase transition from the hcp structure to bcc structure at 65 GPa. And no further transition is found up to 220 GPa. The electronic structure properties of three structures of magnesium are also calculated and discussed. The structural stability mechanism is also explained through the electronic structures of three phases.

Evaluation from First Principles the Structural Stability of Mg Containing Different Amounts of Al Atoms under High Pressure

2013 ◽  
Vol 391 ◽  
pp. 56-60
Author(s):  
Qiu Xiang Liu ◽  
Rui Jun Zhang ◽  
De Ping Lu ◽  
Andrej Atrens
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Structural Stability ◽  
First Principles ◽  
Cohesive Energy ◽  
Structural Phase ◽  
Energy Calculations ◽  
Transition Pressure ◽  
Al Content ◽  
Phase Transition Pressure

The structural stability and phase transition of magnesium (Mg) containing different amounts of Al under high pressure was studied by means of first-principles total energy calculations. The cohesive energy calculations showed that the hcp and bcc structures of Mg-4.17 at%Al and Mg-8.33 at%Al were of the strong structural stability. The enthalpy for hcp and bcc structures of Mg was dependent upon the Al content. With increasing Al content from 0 to 8.33 at%, the enthalpy for hcp and bcc structures increased monotonously. Based on the enthalpy differences of the hcp and bcc structures under different pressures, the phase transition pressure under which the hcpbcc structural phase transition may take place for pure Mg, Mg-4.17 at%Al and Mg-8.33 at%Al was 60 GPa, 70 GPa and 85 GPa, respectively, indicating that with the increasing Al content, the phase transition pressure became higher and the hcpbcc transition was more difficult.

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