Computational prediction of the chemical order-disorder phase diagram of FeV

We report a computational prediction of the chemical order-disorder metastable phase diagram of iron-vanadium (Fe-V) binary alloys throughout the whole composition range. The temperature-dependent energetic and entropic contributions to the free energy were calculated using quantities derived from equations of state obtained from molecular dynamics simulations with a classical potential. The cluster expansion method was used to isolate the effects of composition and of chemical order in the first and second coordination shells and study their relative importance to phase stability. The uncertainty of the predictions was quantified based on distributions and propagation of errors. The phase boundaries are in good agreement with experimental measurements.