First-principles nickel database: Energetics of impurities and defects

• A database for the solubility of atoms in nickel was built using DFT calculations.
• Interstitial and substitutional atoms in nickel were studied.
• Diffusion of interstitials species (C, H, B, N and O) and of the He atom is also investigated.
• The DFT results and experimental findings are in good agreement.

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.

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