Metropolis Monte Carlo Simulations of Ordering and Clustering in FeCr Alloys

Evgeni E. Zhurkin, Romain Pereira, Nicolas Castin, Lorenzo Malerba, Marc Hou, Giovanni Bonny

    Research outputpeer-review


    The Metropolis Monte Carlo (MMC) algorithm is a computational method to study equilibrium thermodynamic properties of a system at the atomic level. The algorithm accounts for all terms that contribute to defining the free energy difference between states: not only chemical, configurational and interfacial, but also due to strain fields and thermal vibrations. In this work, the MMC method with a two bands empirical many-body potential is used to predict the ordering properties of Fe1-xCrx alloys at various compositions and temperatures in the absence of defects. The particular goal of the work was to reveal the effect of atomic relaxations and vibrations on the phase diagram. It is found that vibrations and local relaxation effects contribute to lowering the order-disorder transition temperature by about 25 percent as compared to MMC predictions with a rigid lattice.
    Original languageEnglish
    Title of host publicationMaterials for Future Fusion and Fission Technologies
    Place of PublicationWarrendale, PA, United States
    StatePublished - Mar 2009
    EventMaterials Research Society Fall Meeting - Boston
    Duration: 1 Dec 20085 Dec 2008

    Publication series

    NameMaterials Research Society Symposium Proceedings


    ConferenceMaterials Research Society Fall Meeting
    Country/TerritoryUnited States

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