Journal
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
Volume 73, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.calphad.2021.102257
Keywords
Antimony; Selenium; Thermodynamic model
Categories
Funding
- PL-Grid Infrastructure
- Ministry of Science and Technology (Taiwan) [109-2221-E-259-005]
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The thermodynamics of the Sb2Se3 intermediate phase was successfully modeled based on ab-initio calculations and the association model, showing excellent agreement with experimental data. These thermodynamic parameters can be applied in future calculations for high-ordered systems and for determining the thermoelectric properties of Sb2Se3.
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.
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