EMBEDDED-ATOM POTENTIAL FOR FE-CU INTERACTIONS AND SIMULATIONS OF PRECIPITATE-MATRIX INTERFACES

A new empirical interatomic potential of the embedded atom type is dev eloped for the Fe-Cu system. The potential for the alloy system was co nstructed 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 alpha-Fe matrix. The potential also reproduces fi rst-principle calculations of the properties of metastable phases in t he system. This atomic interaction model was used in simulation studie s of the interface of small coherent Cu precipitates in alpha-Fe and o f dislocation core structure. The phase stability of the body-centred cubic Cu precipitates was also analysed.