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APS » Journals » Phys. Rev. Lett. » Volume 85 » Issue 18
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Phys. Rev. Lett. 85, 3862–3865 (2000)

Vacancies in Metals: From First-Principles Calculations to Experimental Data

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Karin Carling and Göran Wahnström
Department of Applied Physics, Chalmers University of Technology and Göteborg University, SE-412 96 Göteborg, Sweden

Thomas R. Mattsson, Ann E. Mattsson, Nils Sandberg, and Göran Grimvall
Theory of Materials, Department of Physics, Royal Institute of Technology, SE-100 44 Stockholm, Sweden

Received 30 May 2000; published in the issue dated 30 October 2000

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.

© 2000 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.85.3862
DOI:
10.1103/PhysRevLett.85.3862
PACS:
61.72.Ji, 61.72.Bb, 71.15.-m
 
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