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First-principles calculations for elastic properties of OsB2 under pressure
Yang, Jun-Wei1; Chen, Xiang-Rong1,2; Luo, Fen1; Ji, Guang-Fu3
Corresponding AuthorChen, Xiang-Rong(x.r.chen@tom.com)
2009-11-01
Source PublicationPHYSICA B-CONDENSED MATTER
ISSN0921-4526
Volume404Issue:20Pages:3608-3613
AbstractThe 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.
KeywordDensity functional theory Elastic constants Anisotropy OsB2
Funding OrganizationNational Natural Science Foundation of China ; National Key Laboratory Fund for Shock Wave and Detonation Physics Research of the China Academy of Engineering Physics
DOI10.1016/j.physb.2009.06.006
Indexed BySCI
Language英语
Funding ProjectNational 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 Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000271602500052
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:20[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/118154
Collection中国科学院金属研究所
Corresponding AuthorChen, Xiang-Rong
Affiliation1.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
Recommended Citation
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.
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