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The Fe-Cr system is re-assessed, focusing on an improved modeling of σ phase. The three sublattice model (Cr,Fe) 10 (Cr,Fe) 4 (Cr,Fe) 16 is parameterized to model the σ phase, solving discrepancies between computed and experimental site fractions of previous descriptions. Taking into account relative metastability trends of end-member compounds from first-principles analysis, only two additional interaction parameters of the σ-FeCr description were required for the reproduction of the chemical structure, thermodynamic properties and phase boundaries.
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Jacob et al. (2017) studied this question.
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