First-principles calculations for elastic properties of OsB2 under pressure
文献类型：期刊论文
| 作者 | Yang, Jun-Wei1; Chen, Xiang-Rong1,2; Luo, Fen1; Ji, Guang-Fu3 |
| 刊名 | PHYSICA B-CONDENSED MATTER
 |
| 出版日期 | 2009-11-01 |
| 卷号 | 404期号:20页码:3608-3613 |
| 关键词 | Density functional theory Elastic constants Anisotropy OsB2 |
| ISSN号 | 0921-4526 |
| DOI | 10.1016/j.physb.2009.06.006 |
| 通讯作者 | Chen, Xiang-Rong(x.r.chen@tom.com) |
| 英文摘要 | 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. |
| 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:000271602500052 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | National Natural Science Foundation of China ; National Key Laboratory Fund for Shock Wave and Detonation Physics Research of the China Academy of Engineering Physics |
| 源URL | [http://ir.imr.ac.cn/handle/321006/118153]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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