Self-diffusion rates in Al from combined first-principles and model-potential calculations.
Monovacancy diffusion alone dominates over diffusion due to divacancies and interstitials in Al for all temperatures up to the melting point. Deviations from a single Arrhenius dependence are due to anharmonicity. The conclusion is based on a combination of theoretical methods, from density functional theory to thermodynamic integration, without fitting to experimental data. The calculated diffusion rate agrees with experimental data over 11 orders of magnitude.
Theory of Materials, KTH-SCFAB, SE-106 91, Stockholm, Sweden.
Nils
N
Sandberg
Blanka
B
Magyari-Köpe
Thomas R
TR
Mattsson