First-principles calculations for elastic properties of OsB2 under pressure

doi:10.1016/j.physb.2009.06.006

IMR OpenIR

	First-principles calculations for elastic properties of OsB2 under pressure
	Yang, Jun-Wei 1; Chen, Xiang-Rong 1,2; Luo, Fen 1; Ji, Guang-Fu 3
通讯作者	Chen, Xiang-Rong(x.r.chen@tom.com)
	2009-11-01
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 OsB2 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 OsB2 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 OsB2 tend to increase with increasing pressure. It is predicted that OsB2 is not a superhard material from our calculations. (C) 2009 Elsevier B.V. All rights reserved.
关键词	Density functional theory Elastic constants Anisotropy OsB2
资助者	National Natural Science Foundation of China ; National Key Laboratory Fund for Shock Wave and Detonation Physics Research of the China Academy of Engineering Physics
DOI	10.1016/j.physb.2009.06.006
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[10776022] ; National Key Laboratory Fund for Shock Wave and Detonation Physics Research of the China Academy of Engineering Physics[9140C6711010805]
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000271602500052
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：23[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/118154
专题	中国科学院金属研究所
通讯作者	Chen, Xiang-Rong
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 3.China Acad Engn Phys, Inst Fluid Phys, Lab Shock Wave & Detonat Phys Res, Mianyang 621900, Peoples R China
推荐引用方式 GB/T 7714	Yang, Jun-Wei,Chen, Xiang-Rong,Luo, Fen,et al. First-principles calculations for elastic properties of OsB2 under pressure[J]. PHYSICA B-CONDENSED MATTER,2009,404(20):3608-3613.
APA	Yang, Jun-Wei,Chen, Xiang-Rong,Luo, Fen,&Ji, Guang-Fu.(2009).First-principles calculations for elastic properties of OsB2 under pressure.PHYSICA B-CONDENSED MATTER,404(20),3608-3613.
MLA	Yang, Jun-Wei,et al."First-principles calculations for elastic properties of OsB2 under pressure".PHYSICA B-CONDENSED MATTER 404.20(2009):3608-3613.