Abstract
A semi-empirical many-body interatomic potential for Al was obtained in a previous work 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(1 0 0) and Al(1 1 1) surfaces. The diffusion coefficient in the case of Al/Al(1 0 0) system was computed. The latter presents 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 is dominant for temperatures below 800 K. Furthermore, our results for the migration energy of Al on Al(1 1 1) are in good agreement with recent 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 (1 0 0) and (1 1 1) surfaces. The (1 1 1) surface was found to have a stronger temperature dependence.
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