Abstract
A new potential for the iron–chromium (Fe–Cr) alloy system was optimized for the embedded-atom method (EAM) within the two-band model (TBM) extension. In contrast to previous works, free model parameters are predominantly adapted to available experimental high-temperature data of the mixing enthalpy. As a major improvement, the metastable α/α′ miscibility gap is accurately described in agreement with experimental data and a recent CALPHAD parametrization. The potential was also fitted to obtain an enriched solubility for chromium atoms in an iron matrix at 0K, as it is predicted by several ab initio calculations. Furthermore, it was benchmarked against phonon excess entropies at 300K and 1600K demonstrating good agreement with respective results of inelastic neutron scattering.
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