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Atomic-Scale Modeling of Fe-Al-Mn-C Alloy Using Pair Models and Monte-Carlo Calculations

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TMS 2017 146th Annual Meeting & Exhibition Supplemental Proceedings

Part of the book series: The Minerals, Metals & Materials Series ((MMMS))

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Abstract

The Fe-Al-Mn-C system is widely studied for automotive applications due to its good mechanical properties and relatively low density. Our work is devoted to the atomic-scale modeling of this system and to start with, we focused on the well-documented Fe-Al binary system. More precisely, we tested the capability to reproduce its phase diagram combining ab initio calculations and cluster expansion methods. Several models were built using different input atomic configurations: pure iron, a substitutional aluminium atom diluted in iron, pairs of substitutional aluminium atoms located at different neighbour shells and complementary structures (B2, B32 and D03). Long-range order parameters (occupation of sublattices) were defined to analyse the equilibrium configurations generated by Monte-Carlo runs in the semi-grand canonical ensemble. Phase diagrams were plotted for each model and compare well with experimental ones.

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Acknowledgements

The authors are indebted to the Agence Nationale de la Recherche project MeMnAl-Steels for its financial support under contract ANR-RNMP-0002.

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Authors and Affiliations

  1. Université Lille, CNRS, INRA, ENSCL, UMR 8207—UMET, Unité Matériaux et Transformations, 59000, Lille, France

    Jérôme Dequeker, Alexandre Legris, Rémy Besson & Ludovic Thuinet

Authors
  1. Jérôme Dequeker
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  2. Alexandre Legris
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  3. Rémy Besson
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  4. Ludovic Thuinet
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Corresponding author

Correspondence to Jérôme Dequeker .

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  1. Pittsburgh, Pennsylvania, USA

    The Minerals, Metals & Materials Society TMS

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Dequeker, J., Legris, A., Besson, R., Thuinet, L. (2017). Atomic-Scale Modeling of Fe-Al-Mn-C Alloy Using Pair Models and Monte-Carlo Calculations. In: TMS, T. (eds) TMS 2017 146th Annual Meeting & Exhibition Supplemental Proceedings. The Minerals, Metals & Materials Series. Springer, Cham. https://doi.org/10.1007/978-3-319-51493-2_37

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