Phase stability properties of bcc based Fe-Cr alloys are examined in the framework of the first-principles KKR-CPA-GPM formalism and Monte Carlo simulations. For Fe-rich alloys, ordered configurations are found stable with respect to the random state of the alloy, but unstable with respect to the pure Fe and Cr metals. The results are compared with the ones obtained by using energy parameters extracted from experimental diffuse scattering data.
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The authors wish to thank M. Sluiter for numerous discussions. This work was performed under the auspices of the U. S. Department of Energy by the Lawrence Livermore National Laboratory under contract No. W-7405-ENG-48.
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Reinhard, L., Turchi, P.E.A. Monte Carlo Simulations of Phase Transformations in Fe-Cr Alloys. MRS Online Proceedings Library 291, 407–412 (1992). https://doi.org/10.1557/PROC-291-407