Vacancies in metals: from first-principles calculations to experimental data
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.
Carling
K
Department of Applied Physics, Chalmers University of Technology and Goteborg University, SE-412 96 Goteborg, Sweden.
Wahnstrom
G
Mattsson
TR
Mattsson
AE
Sandberg
N
Grimvall
G