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Ab initio study on the ground states, phase stability, and mechanical properties of the Au-Pt system

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成果类型:
期刊论文
作者:
Li, Zhi*;Zhang, Yuxian;Peng, Cheng
通讯作者:
Li, Zhi
作者机构:
[Zhang, Yuxian; Li, Zhi] Tongji Univ, Environm Sci & Engn Coll, Shanghai 200092, Peoples R China.
[Li, Zhi] Changsha Sci & Technol Univ, Coll Water Conservancy, Changsha 410000, Hunan, Peoples R China.
[Peng, Cheng] Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
通讯机构:
[Li, Zhi] T
Tongji Univ, Environm Sci & Engn Coll, Shanghai 200092, Peoples R China.
语种:
英文
关键词:
A. Au–Pt;B. First-principles;D. Phase stability;D. Mechanical properties
期刊:
Solid State Communications
ISSN:
0038-1098
年:
2009
卷:
149
期:
23-24
页码:
952-956
机构署名:
本校为其他机构
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 L12, D019, D03 structured Au3Pt and AuPt3, as well as L10 structured AuPt compounds also have positive values. Moreover, elastic constants are predicted from ab initio for the first time for the metastable L12 Au3Pt, AuPt3 and L10 AuPt compound. Finally, there is an imaginary ph...

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