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Interatomic potentials for irradiation-induced defects in iron

Abstract : Empirical potentials using embedded atom method are developed for Fe, mainly to study irradiation-induced defects such as self-interstitial atom clusters or dislocation loops. The potentials are fitted using experimental values of solid-state properties, ab initio formation energies of basic point defects and ab initio forces acting on the atoms in the liquid or random state configurations. Various bulk and defect properties are compared to validate the transferability of the new potential. In this paper, we also investigate the energetic landscape of C15 self-interstitial atom clusters. In order to simplify and to facilitate the construction of lowest energy configurations in the complex energy landscape of C15 clusters, we test and propose three selection rules.
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https://hal.univ-lille.fr/hal-02541795
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Soumis le : mardi 14 avril 2020 - 10:49:29
Dernière modification le : mercredi 14 octobre 2020 - 04:21:52

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Rebecca Alexander, Laurent Proville, Charlotte Becquart, Alexandra M. Goryeava, Julien Dérès, et al.. Interatomic potentials for irradiation-induced defects in iron. Journal of Nuclear Materials, Elsevier, In press, ⟨10.1016/j.jnucmat.2020.152141⟩. ⟨hal-02541795⟩

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