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Article Dans Une Revue Materials Chemistry and Physics Année : 2022

Carbon diffusion in bcc- and bct-Fe: Influence of short-range C–C pair interactions studied from first-principles calculations

Résumé

Identifying the mechanisms of interstitial diffusion in ferrite.-Influence of CC pair interactions on the diffusion of carbon in body-centered iron by DFT and KMC methods.-New simple nomenclature based on the shell number was proposed do describe O and T sites in bcc cell.

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Matériaux
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Dates et versions

hal-04018910 , version 1 (23-03-2023)

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Dmytro Kandaskalov, Liangzhao Huang, Johnathan Emo, Philippe Maugis. Carbon diffusion in bcc- and bct-Fe: Influence of short-range C–C pair interactions studied from first-principles calculations. Materials Chemistry and Physics, 2022, 286, pp.126159. ⟨10.1016/j.matchemphys.2022.126159⟩. ⟨hal-04018910⟩
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