Computer Simulations of Epitaxial Interfaces

Abstract

AbstractThe embedded-atom method was applied in computer simulations to study epitaxial Cu/Ag interfaces in cube-on-cube orientation relationship. Coherent and semicoherent interfaces were studied with inclinations parallel to (001), (011) and (111). The coherent boundary energy depends strongly on the predicted enthalpy of mixing. The interfacial energy for semicoherent boundaries was highly anisotropic, having its largest value (549 mJ/m2) for the (011) interface and its smallest value (231 mJ/m2) for the (111) interface. The periodic elastic relaxations correspond to networks of misfit dislocations lying in the plane of the interface; the maximum displacement in the (011) interface is about one-third the atomic diameter, but only one-eighth the atomic diameter in the (111) interface.