Molecular Dynamics Study on Interfacial Energy and Atomic Structure of Ag/Ni and Cu/Ni Heterophase System

材料科学技术（英）, 2004, 20(6): 644-648.

^1, , ^2, , ^3, , ^4,

1.College of Sciences, Northeastern University, Shenyang 110004, China;Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences,Shenyang 110016, China

2.Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences,Shenyang 110016, China

3.College of Sciences, Northeastern University, Shenyang 110004, China

4.College of Sciences, Northeastern University, Shenyang 110004, China

基金项目: 国家重点基础研究发展计划(973计划)(G20000670104)

Molecular Dynamics Study on Interfacial Energy and Atomic Structure of Ag/Ni and Cu/Ni Heterophase System

Keywords： Molecular dynamics

The results of molecular dynamics calculations on the interfacial energies and atomic structures of Ag/Ni and Cu/Ni interaces are presented. Calculation on Ag/Ni interfaces with low-index planes shows that those containing the (111) plane have the lowest energies, which is in agreement with the experiments. Comparing surface energy with interracial energy, it is found the order of the interfacial energies of Ag/Ni and Cu/Ni containing the planes fall in the same order as solid-vapor surface energies of Ag, Cu and Ni. In this MD simulation, the relaxed atomic structure and dislocation network of (110)Ag||(110)Ni interface are coincident to HREM observations.

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Molecular Dynamics Study on Interfacial Energy and Atomic Structure of Ag/Ni and Cu/Ni Heterophase System

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