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

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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Material chemistry

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Kandaskalov et al. - 2022 - Carbon diffusion in bcc- and bct-Fe Influence_HAL.pdf (6.64 Mo)

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Submitted on : Thursday, March 23, 2023-5:39:56 PM

Last modification on : Monday, June 10, 2024-4:58:03 PM

Long-term archiving on : Saturday, June 24, 2023-8:55:08 PM

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

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HAL Id : hal-04018910 , version 1
DOI : 10.1016/j.matchemphys.2022.126159

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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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