CHENTOUF, S.; CAZOTTES, Sophie; DANOIX, F.; GOUNÉ, M.; ZAPOLSKY, Helena; MAUGIS, Philippe

doi:10.1016/j.intermet.2017.05.022

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CHENTOUF, S.
Institut des Matériaux, de Microélectronique et des Nanosciences de Provence [IM2NP]

CAZOTTES, Sophie
Matériaux, ingénierie et science [Villeurbanne] [MATEIS]

DANOIX, F.
Groupe de physique des matériaux [GPM]

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Article de revue

Ce document a été publié dans

Intermetallics. 2017-10, vol. 89, p. 92-99

Elsevier

Résumé en anglais

By 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.< Réduire

DOI

http://dx.doi.org/10.1016/j.intermet.2017.05.022

Project ANR

Etude de la décomposition spinodale dans les aciers martensitiques Fe-X-C - ANR-13-BS08-0014

Origine

Importé de hal

Unités de recherche

Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB) - UMR 5026