Thermodynamic assessment and first principle calculations of the NaSbSn system

Abstract A thermodynamic analysis of the phase relations in the Na Sb Sn system was undertaken by applying the CALPHAD method and first principle calculations. The CALPHAD method was used for the optimization of the thermodynamic parameters of the binary and ternary phases, as well as for the calculation and prediction of the phase relations in the systems. The electronic structure calculations were performed using density functional theory to get a measure of formation enthalpies of binary and ternary compounds. New thermodynamic assessments are provided for the Na Sb and Na Sn systems. The formation of new compounds, NaSbSn, Na 3 Sb 3 Sn, and NaSb 2 Sn 3 , in the Na Sb Sn system was proposed.