Misfit dislocations and adatom domain competitions in Cu/Ni (1 1¯ 1¯) heteroepitaxial growth

Three-dimensional molecular dynamics simulations of Cu/Ni (1 1¯ 1¯) heteroepitaxy were carried out based on the Sutton–Chen EAM potential. It was found that the heteroepitaxial growth leads to the nucleation and competitive growth of FCC and HCP domains in the surface adatom monolayer, leading to a network of misfit dislocations along the domain boundaries. Analyses on surface diffusion energy barriers and energy differences between FCC and HCP domains provide explanations why such domain competition mechanisms and the associated misfit dislocations are expected to play a prevalent role in heteroepitaxial growth.