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

Zhi Xin Bai, Cheng Lu Jiang, Sheng Hai Zhu, Mi Zhong, Ming Jian Zhang, Fu Sheng Liu, Bin Tang, Qi Jun Liu, Xiang Hui Chang

科研成果: 期刊稿件文章同行评审

摘要

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.

源语言英语
文章编号307
期刊Journal of Molecular Modeling
27
10
DOI
出版状态已出版 - 10月 2021

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