First-principles study of the structural phase transition process of solid nitrogen under pressure.
J Mol Model
; 27(10): 307, 2021 Sep 30.
Article
en En
| MEDLINE
| ID: mdl-34591190
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 predict 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.
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1
Base de datos:
MEDLINE
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
J Mol Model
Asunto de la revista:
BIOLOGIA MOLECULAR
Año:
2021
Tipo del documento:
Article