Atomistic modeling of Zn deposition on the low index faces of Cu

The formation process of Zn/Cu surface alloys is investigated using the Bozzolo–Ferrante–Smith (BFS) method for alloys. The effects of the crystallographic orientation on the deposition process, formation of surface alloys as a function of temperature and coverage, Zn surface migration, and interdiffusion in the Cu substrate, are modeled and discussed with atom-by-atom energy analyses and large scale simulations.