Construction of an N-Body Cu-Ta Potential and Study of Interfacial Behavior between Immiscible Cu and Ta through Molecular Dynamics Simulation(General)

概要

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We proposed a method of constructing a realistic n-body potential based on the embedded atom method (EAM) for the equilibrium immiscible Cu-Ta system, in which no equilibrium compound exists. The Cu-Ta cross potential was derived by fitting some physical properties of the nonequilibrium B2 CuTa and Ll_2 Cu_3Ta phases determined by ab initio calculations. The constructed potential was then applied to study the interfacial behavior between Cu and Ta through molecular dynamics simulations performed at 300 and 800 K, respectively. Two fcc-Cu/bcc-Ta bilayer models were employed and one model included a preset disordered interlayer. It was found that a few Ta atoms could move into the Cu lattice at the imperfect Cu/Ta interface at high temperature.
社団法人日本物理学会の論文
2003-01-15