Embedded atom potential for Fe-Cu interactions and simulations of precipitate-matrix interfaces

Abstract

A new empirical interatomic potential of the embedded atom type is developed for the Fe-Cu system. The potential for the alloy system was constructed to reproduce known physical parameters of the alloy, such as the heat of solution of Cu in Fe and the binding energy of a vacancy and a Cu atom in the matrix. The potential also reproduces first-principle calculations of the properties of metastable phases in the system. This atomic interaction model was used in simulation studies of the interface of small coherent Cu precipitates in and of dislocation core structure. The phase stability of the body-centred cubic Cu precipitates was also analysed.