A molecular dynamics study of surface self-diffusion

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Abstract
A molecular dynamics study of surface self-diffusion on four different crystal surfaces was accomplished for atoms interacting via a Lennard-Jones 12-6 potential energy function. Both the surface and adsorbed atoms experienced realistic thermal motion which included all anharmonic effects. The formation of vacancy-ad-atom defect pairs leading to surface layer melting was observed below the bulk melting temperature for the (111), (113), (110) and (100) surfaces. Diffusion activation energies and exponential prefactors were calculated. Details for unusual atomic transport mechanisms on the (111) and especially (110) surfaces are also reported. Additional features include the analysis of velocity correlations and vibrational spectra associated with different types of atomic motion at surfaces.