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This work is motivated by the need for large-scale simulations to extractphysical information on the iron-chromium system that is a binary model alloyfor ferritic steels used or proposed in many nuclear applications. Fromfirst-principles calculations and the experimental critical temperature webuild a new energetic rigid lattice model based on pair interactions withconcentration and temperature dependence. Density functional theorycalculations in both norm-conserving and projector augmented-wave approacheshave been performed. A thorough comparison of these two different ab initiotechniques leads to a robust parametrization of the Fe-Cr Hamiltonian.Mean-field approximations and Monte Carlo calculations are then used to accountfor temperature effects. The predictions of the model are in agreement with themost recent phase diagram at all temperatures and compositions. The solubilityof Cr in Fe below 700 K remains in the range of about 6 to 12%. It reproducesthe transition between the ordering and demixing tendency and the spinodaldecomposition limits are also in agreement with the values given in theliterature.

Simple concentration-dependent pair interaction model for large-scale simulations of Fe-Cr alloys