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Self-diffusion rates in Al from combined first-principles and model-potential calculations
KTH, Superseded Departments, Physics.
2002 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 89, no 6Article in journal (Refereed) Published
Abstract [en]

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
Keyword [en]
MOLECULAR-DYNAMICS, METALS, TRANSITION, ENERGY, PSEUDOPOTENTIALS, VACANCIES, SURFACES, SOLIDS, ATOMS
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-13896DOI: 10.1103/PhysRevLett.89.065901ISI: 000177009600031OAI: oai:DiVA.org:kth-13896DiVA: diva2:328046
Note
QC 20100701Available from: 2010-07-01 Created: 2010-07-01 Last updated: 2010-07-01Bibliographically approved
In thesis
1. Atomistic simulation of crystal defects in metals
Open this publication in new window or tab >>Atomistic simulation of crystal defects in metals
2002 (English)Doctoral thesis, comprehensive summary (Other scientific)
Place, publisher, year, edition, pages
Stockholm: KTH, 2002. viii, 39 p.
Series
Trita-FYS, ISSN 0280-316X ; 2002:18
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-3376 (URN)91-7283-313-0 (ISBN)
Public defence
2002-06-13, 00:00
Note
QC 20100701Available from: 2002-06-13 Created: 2002-06-13 Last updated: 2010-07-01Bibliographically approved

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CiteExportLink to record
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