A theoretical model was proposed for investigating the surface self-diffusion of single adatoms on the face-centered-cubic metals. Calculations were performed on the channelled (110), densely packed (111) and loosely packed (001) surfaces of indium at 800K. Three potentials (embedded atom method, Sutton-Chen, Rosato-Guillope-Legrand), were used to describe the interatomic interaction of the adatom/substrate systems. These potentials all involved a few empirical fittings of the bulk properties of solid which incorporated many-body effects. With these potentials, conventional molecular dynamics was used to obtain the trajectories of the atoms. On the (111) plane, using the Einstein relation, the estimated random walk exponential pre-factors and activation energies exhibited an Arrhenius behavior which was in reasonably good agreement with the experimental results. On the (001) and (110) faces, theoretical evidence for atomic diffusion by exchange of the adatom with a surface atom was presented. This was in fairly good agreement with experiment.

A Molecular Dynamics Study of Self-Diffusion on Metal Surfaces. Shiang, K.D., Wei, C.M., Tsong, T.T.: Surface Science, 1994, 301[1-3], 136-50