Theoretical studies of the pressure-induced phase transition and elastic properties of BeS

被引：91
|
作者：
Ji, Xu [1 ,3 ]
Yu, Yang [2 ]
Ji, Junyi [3 ]
Long, Jianping [4 ]
Chen, Jianjun [3 ]
Liu, Daijun [3 ]
机构：
[1] Sichuan Univ, Coll Polymer Sci & Engn, Chengdu 610065, Peoples R China
[2] Sichuan Univ, Dept Logist Management, Chengdu 610065, Peoples R China
[3] Sichuan Univ, Coll Chem Engn, Chengdu 610065, Peoples R China
[4] Chengdu Univ Technol, Coll Mat & Chem & Chem Engn, Chengdu 610059, Peoples R China
来源：
JOURNAL OF ALLOYS AND COMPOUNDS | 2015年 / 623卷
基金：
中国国家自然科学基金;
关键词：
First-principles; Electronic properties; Elastic properties; Phase transition; BeS; BERYLLIUM CHALCOGENIDES BES; GROUND-STATE PROPERTIES; OPTICAL-PROPERTIES; AB-INITIO; ELECTRONIC-STRUCTURE; BETE; CONSTANTS; CRYSTALS; STABILITY;
D O I：
10.1016/j.jallcom.2014.10.151
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：
First-principles calculations were performed to investigate the structural, electronic and elastic properties of BeS in both B3 and B8 structures. The structural phase transition from B3 to B8 occurs at 58.86 GPa with a volume decrease of 10.74%. The results of the electronic band structure show that the energy gap is indirect for B3 and B8 phases. The pressure dependence of the direct and indirect band gaps for BeS has been investigated. Especially, the elastic constants of B8 BeS under high pressure have been studied for the first time. The mechanical stability of the two phases has been discussed based on the pressure dependence of the elastic constants. In addition, the pressure dependence of bulk modulus, shear modulus, Young's modulus, elastic wave velocities and brittle-ductile behavior of BeS are all successfully obtained. Finally, the elastic anisotropy has been investigated by using two different methods. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：304 / 310
页数：7
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