Three-dimensional molecular dynamics simulations of Cu/Ni (1¯1¯1) hetero-epitaxy were carried out based on the Sutton–Chen embedded-atom method potential. It was found that the hetero-epitaxial growth leads to the nucleation and competitive growth of face-centered cubic and hexagonal close-packed 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 face-centered cubic and hexagonal close-packed domains provide explanations why such domain competition mechanisms and the associated misfit dislocations were expected to play a prevalent role in hetero-epitaxial growth.

Misfit Dislocations and Adatom Domain Competitions in Cu/Ni (1¯1¯1) Heteroepitaxial Growth. N.Zhou, H.Gao, L.Zhou: Journal of Crystal Growth, 2009, 311[9], 2736-41