Molecular dynamics results concerning the transport and structural properties of the (110) surface in the presence of adatoms and vacancies were presented. A new Al adatom position was found which was situated between two Ni surface atoms. It appeared that this position played an important role in the diffusive behavior of the adatom. Above 800K, adatom-vacancy pairs were spontaneously created and, in conjunction with exchange-type diffusion mechanisms, they markedly affected the surface order. In addition, it was found that the Ni adatoms were more active than the Al adatoms. This difference in the adatom diffusivities was accentuated by exchange events, and led very quickly to a surface disordered state. The (110) surface disordered well below the melting point (1663K) via diffusion processes of the adatoms and/or vacancies.

Molecular Dynamics Study of the Transport and Structural Properties of the Cu3Au and Ni3Al (110) Surfaces. Lekka, C.E., Papageorgiou, D.G., Evangelakis, G.A.: Surface Science, 2002, 518[1-2], 111-25