Self-diffusion rates in Al from combined first-principles and model-potential calculations
2002 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 89, no 6Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2002. Vol. 89, no 6
MOLECULAR-DYNAMICS, METALS, TRANSITION, ENERGY, PSEUDOPOTENTIALS, VACANCIES, SURFACES, SOLIDS, ATOMS
IdentifiersURN: urn:nbn:se:kth:diva-13896DOI: 10.1103/PhysRevLett.89.065901ISI: 000177009600031OAI: oai:DiVA.org:kth-13896DiVA: diva2:328046
QC 201007012010-07-012010-07-012010-07-01Bibliographically approved