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Vacancies in metals: From first-principles calculations to experimental data
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2000 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 85, no 18, 3862-3865 p.Article in journal (Refereed) Published
Abstract [en]

We have revealed, and resolved, an apparent inability of density functional theory, within the local density and generalized gradient approximations, to describe vacancies in Al accurately and consistently. The shortcoming is due to electron correlation effects near electronic edges and we show how to correct for them. We find that the divacancy in Al is energetically unstable and we show that anharmonic atomic vibrations explain the non-Arrhenius temperature dependence of the vacancy concentration.

Place, publisher, year, edition, pages
2000. Vol. 85, no 18, 3862-3865 p.
Keyword [en]
generalized gradient approximation, energies, surfaces, solids, model
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-13895DOI: 10.1103/PhysRevLett.85.3862ISI: 000090146300030OAI: oai:DiVA.org:kth-13895DiVA: diva2:328045
Note
QC 20100701Available from: 2010-07-01 Created: 2010-07-01 Last updated: 2017-12-12Bibliographically 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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  • apa
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