scholarly journals First-principles study of the structural phase transition process of solid nitrogen under pressure

2021 ◽  
Vol 27 (10) ◽  
Author(s):  
Zhi-Xin Bai ◽  
Cheng-Lu Jiang ◽  
Sheng-Hai Zhu ◽  
Mi Zhong ◽  
Ming-Jian Zhang ◽  
...  
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
Transition Process ◽  
First Principles Study ◽  
Solid Nitrogen ◽  
Phase Transition Process

scholarly journals First-Principles Study of The Structural Phase Transition Process of Solid Nitrogen Under Pressure

2021 ◽  
Author(s):  
Zhi-Xin Bai ◽  
Cheng-Lu Jiang ◽  
Sheng-Hai Zhu ◽  
Mi Zhong ◽  
Ming-Jian Zhang ◽  
...  
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
Transition Process ◽  
Whole Process ◽  
Solid Nitrogen ◽  
Phase Transition Process ◽  
The Stability ◽  
New Criterion

Abstract Due to the diversity of solid nitrogen structure, its phase transition has been a hot topic for many scientists. Herein, we first studied the structural softening of rhombohedral solid nitrogen under pressure using first-principles calculations. Then, a new criterion, Egret criterion, was proposed to predicting the whole process from beginning to end of structural phase transition of solid nitrogen. Based on the discussion of acoustic phonons, we concluded that the phase transition of rhombohedral solid nitrogen starts from k-point F along the [-1, -1, 0] direction in a-axis, and the structural phase transition velocity is slow. Also, we use the Egret criterion proposed by us to predict the emergence of ξ-N2 and the stability of ξ-N2 at 17 GPa and 22 GPa, respectively, and this result is in good agreement with the phase diagram of nitrogen.

scholarly journals High-pressure formation of antimony nitrides: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 2448-2452
Author(s):  
Lili Lian ◽  
Yan Liu ◽  
Da Li ◽  
Shuli Wei
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Study ◽  
Bonding Properties ◽  
First Principles Method

The structural phase transition, electronic properties, and bonding properties of antimony nitrides have been studied by using a first principles method.

Structural phase transition and elastic properties of hafnium dihydride: A first principles study

2014 ◽  
Author(s):  
M. Santhosh ◽  
R. Rajeswarapalanichamy ◽  
S. Kanagaprabha ◽  
G. Sudhapriyanga ◽  
A. Murugan ◽  
...  
Keyword(s):  
Phase Transition ◽  
Elastic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Study

Phonon instabilities leading to structural phase transition in YN and YP: A first-principles study

2014 ◽  
Vol 588 ◽  
pp. 133-137 ◽  
Author(s):  
S. Azzi ◽  
A. Zaoui ◽  
H. Boublenza ◽  
I.S. Messaoudi ◽  
M. Ferhat
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Study
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