Monovacancy diffusion predominated, over diffusion due to divacancies and interstitials, at all temperatures up to the melting point. Deviations from a single Arrhenius dependence were attributed to anharmonicity. This conclusion was based on a combination of theoretical methods, ranging from density functional theory to thermodynamic integration, without fitting to experimental data. The calculated diffusion rate agreed with experimental data over 11 orders of magnitude.

Self-Diffusion Rates in Al from Combined First-Principles and Model-Potential Calculations. N.Sandberg, B.Magyari-Köpe, T.R.Mattsson: Physical Review Letters, 89[6], 065901 (4pp)