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Vacancies in Metals: From First-Principles Calculations to Experimental Data
Abstract
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.
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Cites
Interatomic Potentials from First-Principles Calculations: The Force-Matching Method
Ercolessi, F., & Adams, J. B. (1994) · Europhysics Letters (EPL) · doi:10.1209/0295-5075/26/8/005 · Cited by 1,455
Cited by
Structure and energetics of stoichiometricTiO2anatase surfaces
Lazzeri, M., Vittadini, A., & Selloni, A. (2001) · Physical Review B · doi:10.1103/physrevb.63.155409 · Cited by 1,454
Size dependence of nanostructures: Impact of bond order deficiency
Sun, C. Q. (2007) · Progress in Solid State Chemistry · doi:10.1016/j.progsolidstchem.2006.03.001 · Cited by 873
Functional designed to include surface effects in self-consistent density functional theory
Armiento, R., & Mattsson, A. E. (2005) · Physical Review B · doi:10.1103/physrevb.72.085108 · Cited by 616
Self-citationFirst principles impurity diffusion coefficients
Mantina, M., Wang, Y., Chen, L. Q., Liu, Z. K., & Wolverton, C. (2009) · Acta Materialia · doi:10.1016/j.actamat.2009.05.006 · Cited by 277
Metadata
- Authors
- Carling, K., Wahnström, G., Mattsson, T. R., Mattsson, A. E., Sandberg, N., & Grimvall, G.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2000-10-30
- Volume
- 85
- Issue
- 18
- Pages
- 3862-3865
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2054452554
- Cited by
- 249
- References
- 1
- FWCI
- 40.11
- Type
- journal article
- Language
- en
- Open access
- closed
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- Carling, K., Wahnström, G., Mattsson, T. R., Mattsson, A. E., Sandberg, N., & Grimvall, G. (2000). Vacancies in Metals: From First-Principles Calculations to Experimental Data. Physical Review Letters. https://doi.org/10.1103/physrevlett.85.3862
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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