The impact of short range order on Fe-Cr thermodynamics

Giovanni Bonny, Paul Erhart, Alfredo Caro, Roberto Pasianot, Lorenzo Malerba, Magdalena Serrano de Caro, Enrico Lucon

    Research outputpeer-review


    Using atomistic simulations of Fe-Cr alloys and computational thermodynamics techniques, we study the influence of short range order, SRO, on the location of the α-α' miscibility gap. By comparing the random alloy to the short range ordered alloy, we extract the contributions of SRO to the free energy coming from the enthalpy of mixing, and from the vibrational and configurational entropies. The obtained phase diagram is compared to the standard Fe-Cr phase diagram and additional experimental data. We conclude that the effects of SRO are significant, doubling the solubility limit of Cr at low temperatures (≈ 300 K), and that this effect is mainly due to the contribution of SRO to the enthalpy.
    Original languageEnglish
    Title of host publicationTackling Materials Complexities via Computational Science
    Place of PublicationTallahassee, FL, United States
    StatePublished - 27 Oct 2008
    EventFourth International Conference on Multiscale Materials Modeling - The Department of Scientific Computing, Florida State University, Tallahassee, Florida
    Duration: 27 Oct 200831 Oct 2008


    ConferenceFourth International Conference on Multiscale Materials Modeling
    Country/TerritoryUnited States
    CityTallahassee, Florida

    Cite this