Two-band modeling of alpha-prime phase formation in Fe-Cr

Lorenzo Malerba, Pär Olsson, Janne Wallenius, Christophe Domain, Kai Nordlund, Abderrahim Al Mazouzi, Dmitry Terentyev

    Research outputpeer-review


    We have developed a two-band model of Fe-Cr, fitted to properties of the ferromagnetic alloy. Fitting many-body functionals to the calculated mixing enthalpy of the alloy and the mixed interstitial binding energy in iron, our potential reproduces changes in sign of the formation energy as a function of Cr concentration. When applied in kinetic Monte Carlo simulations, the potential correctly predicts decomposition of initially random Fe-Cr alloys into the -prime phase as function of Cr concentration.
    Original languageEnglish
    Pages (from-to)214119-1
    JournalPhysical Review B
    StatePublished - 21 Dec 2005

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