First-principles calculations for elastic properties of OsB(2) under pressure

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	First-principles calculations for elastic properties of OsB(2) under pressure
	J. W. Yang; X. R. Chen; F. Luo; G. F. Ji
	2009
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	404 期号:20 页码:3608-3613
摘要	The structure, elastic properties and elastic anisotropy of orthorhombic OsB(2) are investigated by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) as well as local density approximation (LDA). The obtained structural parameters, elastic constants, elastic anisotropy and Debye temperature for OsB(2) under pressure are consistent with the available experimental data and other theoretical results. It is found that the elastic constants, bulk modulus and Debye temperature of OsB(2) tend to increase with increasing pressure. It is predicted that OsB(2) is not a superhard material from our calculations. (C) 2009 Elsevier B.V. All rights reserved.
部门归属	[yang, jun-wei; chen, xiang-rong; luo, fen] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [ji, guang-fu] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;x.r.chen@tom.com
关键词	Density Functional Theory Elastic Constants Anisotropy Osb(2) Ab-initio Calculations Thermodynamic Properties Electronic-structure Osmium Diboride Crystals Superconductivity Transition Constants Phase Rub2
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32489
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. W. Yang,X. R. Chen,F. Luo,et al. First-principles calculations for elastic properties of OsB(2) under pressure[J]. Physica B-Condensed Matter,2009,404(20):3608-3613.
APA	J. W. Yang,X. R. Chen,F. Luo,&G. F. Ji.(2009).First-principles calculations for elastic properties of OsB(2) under pressure.Physica B-Condensed Matter,404(20),3608-3613.
MLA	J. W. Yang,et al."First-principles calculations for elastic properties of OsB(2) under pressure".Physica B-Condensed Matter 404.20(2009):3608-3613.