Abstract
The relaxation and migration energies of adatoms and terrace vacancies on copper surfaces have been calculated for (100), (110) and (111) surface orientations. The calculations were performed using a pairwise interaction model based on a modified Morse potential energy function and indicate a strong influence of orientation on the magnitude of the defect migration energies. Estimates of defect formation energies have also been made, using a simple bond-breaking model but including relaxation effects. Thus, it has been possible to estimate the activation energies for surface self-diffusion for three different surface orientations. The results obtained are discussed in terms of current mechanistic interpretations of the experimentally observed activation energy for surface diffusion.
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