The crystal structure and characteristics of chlorine trifluoride under high-pressure

被引：0

作者：

Xing, Shiyu ^{[1
]}

Wang, Xuying ^{[1
]}

Wang, Tao ^{[1
]}

Yan, Yan ^{[2
]}

Sun, Yong ^{[1
]}

Li, Peifang ^{[1
]}

机构：

[1] Inner Mongolia Minzu Univ, Coll Phys & Elect Informat, Extreme Condit Phys Res Team, Tongliao 028043, Peoples R China

[2] Changchun Univ, Sch Sci, Changchun 130022, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2024年 / 857卷

基金：

中国国家自然科学基金;

关键词：

CALYPSO method; High pressure; Chlorine trifluoride; Crystal structure; EXCHANGE;

D O I：

10.1016/j.cplett.2024.141689

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In the article, the first-principles and particle swarm optimization methods are used to predict the high-pressure structure of ClF3 with the space groups P1 (phase I), P21/c (phase II), P 1 (phase III), and Imma (phase IV). Shows transition sequence. Calculates phonons and elastic constants. Finds ClF3 becomes metallic at 297 GPa. Phases II and IV meet stability criteria. All but phase I are dynamically stable.

引用

页数：7

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