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First-principles study of the insertion and diffusion of interstitial atoms (H, C, N and O) in nickel

David, Matthieu and Prillieux, Aurélien and Monceau, Daniel and Connétable, Damien First-principles study of the insertion and diffusion of interstitial atoms (H, C, N and O) in nickel. (2020) Journal of Alloys and Compounds, 822. 153555. ISSN 0925-8388

(Document in English)

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Official URL: https://doi.org/10.1016/j.jallcom.2019.153555


Solubility and diffusivity of interstitials in Ni is of prime importance to understand and quantify reactivity of Ni-base structural alloys at high temperature. We thus present a first-principles study of the insertion and diffusivity of interstitial species in nickel. We put an emphasis on carbon, nitrogen and oxygen atoms and compare our results with those found for hydrogen and in the literature. The interactions with the metal and the relative stability of sites are discussed in detail in terms of phonon, electronic, elastic, magnetic properties and charge transfers. As a result, we identified one new stable interstitial position for C and N atoms, and we also showed that the tetrahedral site can be considered as unstable from an elastic standpoint for carbon. In the light of these new results, diffusion mechanisms were reviewed and diffusion coefficients were calculated. The effects of temperature on enthalpy and migration energies were investigated. We thus showed that C and N atoms on one hand, H and O atoms on the other hand, show the same behavior.

Item Type:Article
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:
HPC resources from CALMIP - GENCI CINES
Deposited On:28 Jan 2020 17:54

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