Thermodynamic re-assessment of the Co–Cr system supported by first-principles calculations

Abstract

The phase equilibria and thermochemical properties of the Co–Cr system was re-assessed using the Calphad method with the aid of ab initio calculations. Four solution phases, liquid, bcc, fcc and hcp phases are modeled using the substitutional solution model. The sigma phase, as an intermetallic compound with certain homogeneous composition range, is modeled by a full five sublattices partitioned CEF model. The formation enthalpies of all end-members are obtained from ab initio calculations. The calculated results fit the experimental data reasonably well which indicates that this ab initio aided model is a proper description for the sigma phase.