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

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.

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