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Atomistic Modeling of Diffusion in Aluminum

We present molecular-dynamics simulations of self-diffusion in Al. In order to facilitate the description of elastic and vibrational properties as well as vacancy migration, an embedded-atom method potential was used in the simulations. This potential was specifically designed to reproduce the T = 0 K equation of state of Al obtained by ab initio total-energy calculations. We show that the temperature dependent self-diffusion coefficient obeys an Arrhenius law and that the resulting dynamical migration energy is slightly larger than the static migration energy obtained by using classical rate theory.