Please use this identifier to cite or link to this item: http://bura.brunel.ac.uk/handle/2438/15216
Title: Structure and stability of hcp iron carbide precipitates: A first-principles study
Authors: Fang, C
van Huis, MA
Keywords: Condensed matter physics;Engineering;Materialsscience
Issue Date: 2017
Citation: Heliyon, 3 pp. 1 - 15 (15)
Abstract: Hexagonal close-packed(hcp)ironcarbidesplayanimportantroleinsteel processing andinsteelproducts.Therecentdiscoveryofnovelultrafine(2–5 nm) iron carbide(ε'-Fe2+xC) precipitatesinTRIPsteelshedsanewlightonthehcp family ofcarbides.Herewepresentafirst-principlesstudyontherelativestability, and theelectronic,magneticpropertiesofthe ε'-Fe2C phases.Differentstackingsof Fe-sheets andorderingsofCatomswereinvestigatedandcomparedwith experimental dataandwithJack’s model.Wefindveryfavorableformation enthalpies forthesenewmembersofthehcpfamily,andwepresentafirst- principles-refined modelforthecrystalstructureoftheultrafineFe(C)precipitates. These findingsareusefulforthecharacterizationofnano-sizedironcarbide precipitates, forunderstandingtheirroleinthemicrostructureofsteels,andforthe design ofnovelsteelshavingevenmoredesirableproperties.
URI: http://bura.brunel.ac.uk/handle/2438/15216
DOI: http://dx.doi.org/10.1016/j.heliyon.2017
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