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Atomistic study of the effect of B addition in the FeAl compound

  • Intergranular and Interphase Boundaries in Materials
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Abstract

First principle calculations have been carried out to study energetic of boron atom impurities in bulk and symmetric Σ5(310) tilt grain boundaries of the ordered stoechiometric B2 FeAl intermetallic. A set of configurations was considered for studying the bulk behaviour: B in tetrahedral and octahedral interstitial positions or substituting Al and Fe. For the analysis of the segregation at the grain boundary, calculations were done for B substituting Al and Fe at three different locations and for B filling empty spaces along the interface. In each case, the defect formation energies were calculated to determine the site preference and their relative stability. The results indicate that B doping is metastable in the bulk and tends to segregate along the grain boundary. The overall behaviour of the B atoms at the boundary is essentially driven by the strong Fe–B interactions.

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Authors and Affiliations

  1. Laboratoire d’Etude des Textures et Applications aux Matériaux (LETAM), UMR-CNRS 7078, Université Paul Verlaine de Metz, Ile du Saulcy, 57042, Metz, France

    J. M. Raulot & T. Grosdidier

  2. Centre de Sciences des Matériaux et des Structures, UMR CNRS 5146, ENSMSE, 158 Cours Fauriel, 42023, St Etienne, Cedex 2, France

    A. Fraczkiewicz & T. Cordonnier

  3. Laboratoire d’Etude et de Prédiction de Matériaux, URMER, Université de Tlemcen, 13000, Tlemcen, Algeria

    H. Aourag

Authors
  1. J. M. Raulot
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  2. A. Fraczkiewicz
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  3. T. Cordonnier
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  4. H. Aourag
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  5. T. Grosdidier
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Correspondence to J. M. Raulot.

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Raulot, J.M., Fraczkiewicz, A., Cordonnier, T. et al. Atomistic study of the effect of B addition in the FeAl compound. J Mater Sci 43, 3867–3872 (2008). https://doi.org/10.1007/s10853-007-2338-7

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  • DOI: https://doi.org/10.1007/s10853-007-2338-7

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