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First-principles nickel database: Energetics of impurities and defects

Connétable, Damien and Andrieu, Eric and Monceau, Daniel First-principles nickel database: Energetics of impurities and defects. (2015) Computational Materials Science, 101. 77-87. ISSN 0927-0256

(Document in English)

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Official URL: http://dx.doi.org/10.1016/j.commatsci.2015.01.017


A database of thermodynamic solubility energies of impurities and defects in solid solution in fcc-nickel is reported using an extensive series of first-principles calculations, based on density functional theory (DFT). The solubility and insertion energies of solute elements, intrinsic (vacancies) and self-interstitial defects (dumbbells) are computed. The DFT energies of the main elements of the periodic table are compared to the experimental and theoretical literature, and the influence of the solute atoms on the network is discussed. We obtained that for most of the species the substitution sites are preferred to the interstitial sites (including He, Li, F, P, S and Cl atoms), except in the case of the five elements, B, C, N, O and H, which are observed preferentially in interstitial octahedral sites. The migration mechanisms are presented for these interstitial elements and for the particular case of He, including the vibrational contribution.

Item Type:Article
Additional Information:Thanks to Elsevier editor. The definitive version is available at http://www.sciencedirect.com The original PDF of the article can be found at http://www.sciencedirect.com/science/article/pii/S0927025615000245
HAL Id:hal-01470306
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Laboratory name:
French Agence Nationale de la Recherche (ANR)
Deposited On:17 Feb 2017 10:43

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