中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Phase transition and thermodynamic properties of YAg alloy from first-principles calculations

文献类型:期刊论文

作者Chunying Pu;  Dawei Zhou;  Yuling Song;  Zhuo Wang;  Feiwu Zhang;  Zhiwen Lu
刊名Computational Materials Science
出版日期2015
卷号102页码:21-26
关键词Phase Transition first-principles Calculations thermodynamic Properties
英文摘要

Using the particle swarm optimization algorithm on crystal structure prediction, we first predicted that YAg alloy undergoes a first-order phase transition from CsCl phase to Fd-3m phase at about 25 GPa with a volume collapse of 7.47%. An abrupt change of the electrical resistance was discovered accompanying the phase transformation. Our results showed that external pressure has different effects on the ductility and anisotropy of the two phases. External pressure can improve the ductility of CsCl phase, while it has a negligible effect on that of Fd-3m phase. As pressure increases, the elastic anisotropy of CsCl phase increases rapidly, while that of Fd-3m phase remains unchanged. The structural stability, electronic structure, and thermodynamic properties of the two phases under pressure were also investigated systematically.

语种英语
源URL[http://ir.gyig.ac.cn/handle/42920512-1/9584]  
专题地球化学研究所_矿床地球化学国家重点实验室
作者单位1.Nanochemistry Research Institute, Curtin University, Perth, WA 6845, Australia
2.State Key Laboratory of Ore Deposit Geochemistry, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550002, China
3.College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China
推荐引用方式
GB/T 7714
Chunying Pu;Dawei Zhou;Yuling Song;Zhuo Wang;Feiwu Zhang;Zhiwen Lu. Phase transition and thermodynamic properties of YAg alloy from first-principles calculations[J]. Computational Materials Science,2015,102:21-26.
APA Chunying Pu;Dawei Zhou;Yuling Song;Zhuo Wang;Feiwu Zhang;Zhiwen Lu.(2015).Phase transition and thermodynamic properties of YAg alloy from first-principles calculations.Computational Materials Science,102,21-26.
MLA Chunying Pu;Dawei Zhou;Yuling Song;Zhuo Wang;Feiwu Zhang;Zhiwen Lu."Phase transition and thermodynamic properties of YAg alloy from first-principles calculations".Computational Materials Science 102(2015):21-26.

入库方式: OAI收割

来源:地球化学研究所

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