Construction of an n-body Fe–Cu potential and its application in atomistic modeling of Fe–Cu solid solutions

By means of the embedded-atom method, a Fe–Cu potential has been constructed through a newly mathematic form of cross potential. The newly constructed Fe–Cu potential has demonstrated to be more reliable than the five reported Fe–Cu potentials. Based on the Fe–Cu potential, the mechanical and thermodynamic properties and the structural stability of Fe–Cu solid solutions in the whole composition range are derived by molecular dynamics simulation. It is found that the heat of formation curves of the FexCu100 − x solid solutions with body-centered-cubic (BCC) and face-centered-cubic (FCC) structures intersect at the point of x = 65, implying that FexCu100 − x solid solutions with FCC and BCC structures are thermodynamically stable when 0 ≤ x ≤ 65 and 65