Surface relaxation effect on the distributions of energy and bulk stresses in the vicinity of Cu surface: An embedded-atom method study

Molecular statics simulations combined with an embedded-atom method potential were performed to calculate the distributions of energy and bulk stresses in crystalline and amorphous Cu slabs and to examine the effect of surface relaxation on the distributions of energy and bulk stresses in the surface region. The results reveal that a release of energy and bulk stresses in the surface region occurs upon surface relaxation. The profile of energy release upon surface relaxation of a crystalline Cu slab exhibits oscillatory damping from the topmost layer to the interior layers, while that of an amorphous Cu slab exhibits monotonic decreasing. A great diversity of patterns was observed in the profiles of bulk stresses released upon surface relaxation, which may exhibit anisotropy according to the symmetry of the surface considered. Both the profiles of energy release and bulk stress release exhibit surface-orientation dependence. The present results may provide useful information to analyze different phenomena at Cu surfaces