STUDY ON INTERFACIAL STRUCTURE OF Cu-Fe ALLOY USING MOLECULAR DYNAMICS

Abstract

Microstructure of interface between Cu atoms and Fe atoms in Cu-Fe alloy is studied by molecular dynamics as a first step of investigation of composite materials. We used more realistic potentials for Cu and Fe obtained from X-ray diffraction measurements, which was reported by one of the authors recently. 128 iron atoms in 2808 Cu atoms are simulated under periodic boundary conditions in a three-dimensional system. NVE molecular dynamics was carried out at different temperatures under the melting point with different initial configurations of atoms.