Structural properties and diffusion processes of the Cu3Au (0 0 1) surface

摘要: Abstract The surface relaxation and energy of both the mixed AuCu pure Cu terminated Cu3Au (0 0 1) surfaces are simulated calculated by using modified analytical embedded-atom method. We find that termination is energetically preferred over thereby mono-vacancy diffusion also investigated in topmost few layers surface. In relaxed Au atoms raised above for 0.13 A layer. All displace outwards, this effect occurs first three changes two inter-layer spacing. For migration layer, energies via two-type in-plane displace: nearest neighbor jump (NNJ) second (2NNJ), results show NNJ requires a much lower than 2NNJ. evolution requirements successive jumps (SNNJ) along different paths: circularity, zigzag beeline, we circularity path other paths due to its minimum barriers final energies. NN intra- investigated. vacancy prefer up proximate site. This replacement between layer atom remunerative enrichment