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Simple statistical model for predicting thermal atom diffusion on crystal surfaces

A simple model based on the statistics of single atoms is developed to predict the diffusion rate of thermal atoms in (or on) bulk materials without empirical parameters. Compared with vast classical molecular-dynamics simulations for predicting the self-diffusion rate of Pt, Cu, and Ar adatoms on crystal surfaces, the model is proved to be much more accurate than the Arrhenius law and the transition state theory. Applying this model, the theoretical predictions agree well with the experimental values in the presented paper about the self-diffusion of Pt (Cu) adatoms on the surfaces.