Ab initio study on the ground states, phase stability, and mechanical properties of the Au-Pt system
文献类型：期刊论文
| 作者 | Li, Z ; Zhang, YX ; Peng, C(鹏程） |
| 刊名 | SOLID STATE COMMUNICATIONS
 |
| 出版日期 | 2009 |
| 卷号 | 149期号:23-24页码:5 |
| 关键词 | Au-Pt First-principles Phase stability Mechanical properties |
| ISSN号 | 0038-1098 |
| 通讯作者 | Li, Z (reprint author), Tongji Univ, Environm Sci & Engn Coll, Shanghai 200092, Peoples R China |
| 英文摘要 | For the equilibrium immiscible Au-Pt system, ground states are studied based on the results of the cluster expansion method combined with ab initio calculations. The obtained results show that there is no stable phase for the Au-Pt system at 0 K. The further obtained enthalpies of formation for hypothetical crystalline L1(2), D0(19), D0(3) structured Au(3)Pt and AuPt(3), as well as L1(0) structured AuPt compounds also have positive values. Moreover, elastic constants are predicted from ab initio for the first time for the metastable L1(2) Au(3)Pt, AuPt(3) and L1(0) AuPt compound. Finally, there is an imaginary phonon appearing in the obtained phonon spectra, implying an internal instability of the positions of the nuclear coordinates of the L1(2)Au(3)Pt compound. (C) 2009 Elsevier Ltd. All rights reserved. |
| 学科主题 | Physics |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000266747400013 |
| 公开日期 | 2012-04-11 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/6832]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2004-2010年 |
| 推荐引用方式 GB/T 7714 | Li, Z,Zhang, YX,Peng, C. Ab initio study on the ground states, phase stability, and mechanical properties of the Au-Pt system[J]. SOLID STATE COMMUNICATIONS,2009,149(23-24):5. |
| APA | Li, Z,Zhang, YX,&Peng, C.(2009).Ab initio study on the ground states, phase stability, and mechanical properties of the Au-Pt system.SOLID STATE COMMUNICATIONS,149(23-24),5. |
| MLA | Li, Z,et al."Ab initio study on the ground states, phase stability, and mechanical properties of the Au-Pt system".SOLID STATE COMMUNICATIONS 149.23-24(2009):5. |
入库方式： OAI收割
来源：上海应用物理研究所
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