文章基本信息

标题：Electronic and Elastic Properties of CaMg2 Alloy Phase under Various Pressures by Density Functional Theory
本地全文：下载
作者：Jia Fu ; Jia Fu ; Weihui Lin 等
期刊名称：MATEC Web of Conferences
电子版ISSN：2261-236X
出版年度：2017
卷号：88
页码：1-7
DOI：10.1051/matecconf/20178803003
语种：English
出版社：EDP Sciences
摘要：The influencing effect of pressure on structural, elastic and electronic properties of CaMg2 Laves phase is mainly investigated. The optimized structural parameters at zero pressure are a = b = 6.250Å, c = 10.101Å, which has good agreement with the experimental and theoretical values. The elastic constants are calculated, and then the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and anisotropy factor are determined. The results show that the applied pressure is beneficial to the elastic properties of CaMg2. The analysis of electronic density of states (DOS) and Mulliken electron population reveal the bonding characteristics in CaMg2 crystal. Finally, the Debye temperatures under different pressures are obtained from the average sound velocity.