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Stability of Zener order in martensite: an atomistic evidence

Abstract : Martensite is a supersaturated solid solution of carbon in body-centered iron wherein interstitial carbon atoms preferentially occupy a single octahedral sublattice. Despite a century of research, the mechanism of this long-range ordering is still a subject of debate. Recently, Zener's theory of ordering was challenged both experimentally and theoretically. In an attempt to settle the controversy, we investigated by density functional theory the ground states of Fe-C configurations having various degrees of order. We conclude that the fully Zener-ordered configurations are always the most stable, thus confirming Zener's theory. Comparison with mean-field elasticity and Ising-type modelling supports the elastic origin of Zener ordering.
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https://hal.archives-ouvertes.fr/hal-03024779
Contributor : Damien Connétable <>
Submitted on : Thursday, November 26, 2020 - 9:20:07 AM
Last modification on : Friday, November 27, 2020 - 3:22:08 AM
Long-term archiving on: : Saturday, February 27, 2021 - 6:21:18 PM

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Philippe Maugis, Damien Connétable, Paul Eyméoud. Stability of Zener order in martensite: an atomistic evidence. Scripta Materialia, Elsevier, 2021, 194, pp.113632. ⟨10.1016/j.scriptamat.2020.113632⟩. ⟨hal-03024779⟩

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