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Vacancy formation energies for fcc and bcc transition metals
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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7
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Physical Review B, Volume 51, issue 15, pp. 9526-9532
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.
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Korhonen, T, Puska, M J & Nieminen, R M 1995, 'Vacancy formation energies for fcc and bcc transition metals', Physical Review B, vol. 51, no. 15, pp. 9526-9532. https://doi.org/10.1103/PhysRevB.51.9526