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

Abstract

Abstract: The results of molecular dynamics calculations on the interfacial energies and atomic structures of Ag/Ni and Cu/Ni interfaces 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 interfacial 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.

Key words: Molecular dynamics, Interfacial energy, Atomic structure, Heterophase boundary

Haijiang LIU, Shaoqing WANG, An DU, Caibei ZHANG. Molecular Dynamics Study on Interfacial Energy and Atomic Structure of Ag/Ni and Cu/Ni Heterophase System[J]. J Mater Sci Technol, 2004, 20(06): 644-648.

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