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Effect of interstitial carbon distribution and nickel substitution on the tetragonality of martensite: A first-principles study

hal.structure.identifierInstitut des Matériaux, de Microélectronique et des Nanosciences de Provence [IM2NP]
dc.contributor.authorCHENTOUF, S.
hal.structure.identifierMatériaux, ingénierie et science [Villeurbanne] [MATEIS]
dc.contributor.authorCAZOTTES, Sophie
hal.structure.identifierGroupe de physique des matériaux [GPM]
dc.contributor.authorDANOIX, F.
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorGOUNÉ, M.
hal.structure.identifierGroupe de physique des matériaux [GPM]
dc.contributor.authorZAPOLSKY, Helena
hal.structure.identifierInstitut des Matériaux, de Microélectronique et des Nanosciences de Provence [IM2NP]
dc.contributor.authorMAUGIS, Philippe
dc.date.issued2017-10
dc.identifier.issn0966-9795
dc.description.abstractEnBy using first principles calculations, the effects of carbon distribution and of 25 at.% of nickel substitution on the tetragonality of ferrous martensite have been investigated. Different carbon concentrations have been considered (0≤x c ≤ 12.5 at.%). All calculations were based on the Projector Augmented Wave (PAW) method of the Density Functional Theory (DFT). The Special Quasirandom Structure (SQS) method has been used to model the disordered structures of the Fe 16 C 2X and (Fe,Ni) 16 C 2X systems. Our calculations demonstrate that the lattice parameters a and c vary linearly with carbon concentration, up to the high value of x c = 12.5 at.% (for X = 1). The nickel substitution enhances the expansion of parameter c of the Fe 16 C 2X system up to 37%. This trend is correlated with the shear moduli calculated for bcc-iron and the disordered Fe25 at.%Ni structure. The mixing energies of the Fe 16 C 2X and (Fe,Ni) 16 C 2X systems indicate that the unmixing of martensite by spinodal decomposition is favoured by the nickel substitution. It is shown that carbon-carbon interactions are mostly repulsive until the distance of two bcc-iron lattice parameters.
dc.description.sponsorshipEtude de la décomposition spinodale dans les aciers martensitiques Fe-X-C - ANR-13-BS08-0014
dc.language.isoen
dc.publisherElsevier
dc.title.enEffect of interstitial carbon distribution and nickel substitution on the tetragonality of martensite: A first-principles study
dc.typeArticle de revue
dc.identifier.doi10.1016/j.intermet.2017.05.022
dc.subject.halChimie/Matériaux
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
bordeaux.journalIntermetallics
bordeaux.page92-99
bordeaux.volume89
bordeaux.peerReviewedoui
hal.identifierhal-01789220
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01789220v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Intermetallics&rft.date=2017-10&rft.volume=89&rft.spage=92-99&rft.epage=92-99&rft.eissn=0966-9795&rft.issn=0966-9795&rft.au=CHENTOUF,%20S.&CAZOTTES,%20Sophie&DANOIX,%20F.&GOUN%C3%89,%20M.&ZAPOLSKY,%20Helena&rft.genre=article


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