Numerical prediction of thermodynamic properties of iron–chromium alloys using semi-empirical cohesive models: The state of the art

Giovanni Bonny, Roberto Pasianot, Lorenzo Malerba, Alfredo Caro, Pär Olsson, Mikhail Lavrentiev, Enrico Lucon

    Research outputpeer-review


    In this work the capability of existing cohesive models to predict the thermodynamic properties of Fe–Cr alloys are critically evaluated and compared. The two-band model and the concentration-dependent model, which are independently developed extensions of the embedded-atom method, are demonstrated to be equivalent and equally capable of reproducing the thermodynamic properties of Fe–Cr alloys. The existing potentials fitted with these formalisms are discussed and compared with an existing cluster expansion model. The phase diagram corresponding to these models is evaluated using different but complementary methods. The influence of mixing enthalpy, low-energy states and vibrational entropy on the phase diagram is examined for the different cohesive models.
    Original languageEnglish
    Pages (from-to)268-277
    JournalJournal of Nuclear Materials
    Issue number2
    StatePublished - 31 Mar 2009
    EventE-MRS 2008 Spring Meeting - Strasbourg
    Duration: 26 May 200830 May 2008

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