Vacancy-formation energies for fcc and bcc transition metals
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© 1995 American Physical Society (APS). This is the accepted version of the following article: Korhonen, T. & Puska, M. J. & Nieminen, Risto M. 1995. Vacancy-formation energies for fcc and bcc transition metals. Physical Review B. Volume 51, Issue 15. 9526-9532. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.51.9526, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.51.9526.
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Date
1995
Major/Subject
Mcode
Degree programme
Language
en
Pages
9526-9532
Series
Physical Review B, Volume 51, Issue 15
Abstract
We have performed first-principles total-energy calculations for vacancy formation energies in six bcc (V, Cr, Nb, Mo, Ta, W) and six fcc (Ni, Cu, Pd, Ag, Pt, Au) transition metals within the local-density approximation of the density-functional theory. The calculations are done using the full-potential linear-muffin-tin-orbital method employing the supercell technique. The calculated vacancy formation energies are in good agreement with experiments especially for the fcc metals, but in the case of V and Cr the calculated values are significantly larger than the experimental ones.Description
Keywords
vacancies, transition metals
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Citation
Korhonen, T. & Puska, M. J. & Nieminen, Risto M. 1995. Vacancy-formation energies for fcc and bcc transition metals. Physical Review B. Volume 51, Issue 15. 9526-9532. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.51.9526.