A semi-empirical many-body interatomic potential for Al had been obtained within the second-moment approximation to the tight-binding model. This was used, in tandem with molecular-dynamics simulations, to study the self-diffusion of single adatoms on Al(100) and Al(111) surfaces. The diffusion coefficient in the case of Al/Al(100) system was computed. The latter presented Arrhenius behavior. The migration energies and pre-exponential factors for both hopping and exchange mechanisms were determined as well. It was found that the hopping mechanism was dominant below 800K. Furthermore, the results for the migration energy of Al on Al(111) were in good agreement with experimental data. There is, however, an important discrepancy for the pre-exponential factor. The temperature dependence of the relaxation of the adatoms was also obtained for both the (100) and (111) surfaces. The (111) surface was found to have a stronger temperature dependence.

Self-Diffusion on Al(100) and Al(111) Surfaces by Molecular-Dynamics Simulation. Papanicolaou, N.I., Papathanakos, V.C., Papageorgiou, D.G.: Physica B, 2001, 296[1-3], 259-63