Structure of liquid Cu–Sb alloys by ab initio molecular dynamics simulations, high temperature X-ray diffraction, and resistivity
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- 作者：Fengxiang Guo (1)
Yu Tian (2)
Jingyu Qin (1)
Rongfu Xu (1)
Yong Zhang (1)
Hongliang Zheng (1)
Ting Lv (1)
Xubo Qin (1)
Xuelei Tian (1)
Yucheng Sun (3) - 刊名：Journal of Materials Science
- 出版年：2013
- 出版时间：June 2013
- 年：2013
- 卷：48
- 期：12
- 页码：4438-4445
- 全文大小：723KB
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Yu Tian (2)
Jingyu Qin (1)
Rongfu Xu (1)
Yong Zhang (1)
Hongliang Zheng (1)
Ting Lv (1)
Xubo Qin (1)
Xuelei Tian (1)
Yucheng Sun (3)
1. Key Laboratory for Liquid–Solid Structural Evolution and Processing of Materials (Ministry of Education), School of Materials Science and Engineering, Shandong University, Jingshi Road 17923, Jinan, 250061, People’s Republic of China
2. School of Physics, Shandong University, Jinan, Shandong, 250100, People’s Republic of China
3. Weichai Power Company Limited, Weifang, 261205, People’s Republic of China - ISSN：1573-4803
文摘
Structure of Cu–Sb melts has been studied by ab initio molecular dynamics simulations, high-temperature X-ray diffraction and resistivity measurements. Over the whole concentration range, heterogeneous coordination numbers are larger than that of homogeneous atoms. This indicates preferential Cu–Sb coordination in Cu–Sb melts. A drop is observed in maximum position of simulated Sb–Sb partial distribution functions around Cu75Sb25, which reveals the rapid increase of Sb–Sb coordination. Around eutectic melts, main peak splitting is observed in both structure factor and simulated total pair distribution functions, which reveals the co-existence of Cu–Sb heterogeneous and Sb–Sb clusters. Abnormal changes in temperature coefficient of resistivity are observed around pure Sb and in compound-forming range, which are well interpreted as reinforcement of Peierls distortion and Cu3Sb compound clusters, respectively. Structural inhomogeneity that results from atomic size effect also has been discussed by analyzing concentration dependence of Warren–Cowley parameters and concentration correlation functions.