Re-optimization of the binary Sb − Se system aided by ab-initio calculations

Abstract

Based on the ab-initio calculations the thermodynamics of the Sb2Se3 intermediate phase was modeled and used in the calculations of the Sb–Se phase diagram together with the thermodynamic properties of liquid phase elaborated by the association model. The modeled heat capacity of Sb2Se3 phase shows excellent agreement with the experiment data available in the literature in the wide temperature range. The calculated equilibrium lines of the Sb–Se phase diagram good correlate with the experimental ones. The determined thermodynamic parameters can be applied in future calculations of the high-ordered systems and for determination of the Sb2Se3 thermoelectric properties.