Calculation of Existence Domains and Optimized Phase Diagram for the Nb-Ti Binary Alloy System Using Computational Methods

Machine learning of phase diagrams

“…Overall, results for the regular solution free energy of mixing model demonstrate the possibility of PD prediction within a 3% deviation with respect to the target diagram. In contrast to the performed calculations, the goodness of the fit has only recently been openly reported in CALPHAD-determined PDs, [58][59][60][61][62] by formulating a vector of confidences with accuracies of at least 90% for every phase for the W + Pd system (10% normalized error), 63 extending this idea to weigh the prevalence of each phase, resulting in a measure of deviation in the 1-8% range, as shown for the Fe + Ti system. 64 Bayesian sampling 17,18,20 has resulted in PDs with deviations on the order of 6%, as reported for the Cu + Mg system.…”