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Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI
2022
Zenodo
The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions, becoming one of the best models to describe short-range ordering in complex liquids such as molten salts, slag in metal processing, and electrolytic solutions. The present work implements the MQMQA into Python based open-source software PyCalphad for thermodynamic calculations using the CALPHAD approach. This endeavor facilitates the
doi:10.5281/zenodo.6476652
fatcat:a7v7kupfojdfdmoxplvkfvgkny