Thermodynamic assessment and first principle calculations of the Na-Sb-Sn system Artikel uri icon

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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, Na3Sb3Sn, and NaSb2Sn3, in the Na-Sb-Sn system was proposed. (C) 2016 Elsevier B.V. All rights reserved.