First-principles calculations of impurity diffusion activation energies in Al
2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 73, no 1Article in journal (Refereed) Published
We present first-principles density functional theory calculations of the diffusion activation energies of Mg, Si, and the 3d transition metals Sc-Zn in Al. In general, the calculated activation energies are underestimated with respect to experiments by 5-25%. The trend seen in experiments, namely, that impurities around Ti, V, and Cr have high diffusion activation energies leading to "anomalously" slow diffusion, is well reproduced in the present calculations. We provide an explanation in terms of electrostatic screening effects.
Place, publisher, year, edition, pages
2006. Vol. 73, no 1
augmented-wave method, ultrasoft pseudopotentials, electronic-structure, aluminum, transition, vacancies, elements, atoms
IdentifiersURN: urn:nbn:se:kth:diva-15402DOI: 10.1103/PhysRevB.73.014108ISI: 000235009000044OAI: oai:DiVA.org:kth-15402DiVA: diva2:333443
QC 201005252010-08-052010-08-05Bibliographically approved