Calculations of single-crystal elastic constants made simple

被引：196

作者：

Yu, R. ^{[1
,2
,3
]}

Zhu, J. ^{[1
,2
,3
]}

Ye, H. Q. ^{[4
]}

机构：

[1] Tsinghua Univ, Beijing Natl Ctr Electron Microscopy, Dept Mat Sci & Engn, Beijing 100084, Peoples R China

[2] Tsinghua Univ, Adv Mat Lab, Dept Mat Sci & Engn, Beijing 100084, Peoples R China

[3] Tsinghua Univ, State Key Lab New Ceram & Fine Proc, Dept Mat Sci & Engn, Beijing 100084, Peoples R China

[4] Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2010年 / 181卷 / 03期

基金：

中国国家自然科学基金;

关键词：

Elasticity; 1ST-PRINCIPLES;

D O I：

10.1016/j.cpc.2009.11.017

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We present an efficient method to obtain single-crystal elastic constants. Using the method, the computation effort for the complete set of elastic constants (21 components for a triclinic crystal) of a crystal under a given strain state is similar to that for the bulk modulus, where the latter is normally calculated first together with the equilibrium volume by fitting the volume-dependent energy to an equation of state. The idea in the efficiency improvement is to apply linear-independent coupling strains to a crystal, and to extract the complete set of elastic constants simultaneously. For the new method. a single set of strains are universally applicable to all crystals, and less number of strains are needed for crystals of higher symmetry. Calculated single-crystal elastic constants of cubic diamond, hexagonal osmium, orthorhombic TiSi2 and monoclinic Mg5Si6 are given as examples. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：671 / 675

页数：5

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