Publication

Implementation of the UNIQUAC model in the OpenCalphad software

Li, J., Sundman, B., Winkelman, J., Vakis, A. I. & Picchioni, F., 1-Mar-2020, In : Fluid Phase Equilibria. 507, 112398.

Research output: Contribution to journalArticleAcademicpeer-review

The UNIQUAC model is often used, for example in engineering, to obtain activity coefficients in multicomponent
systems, while the CALPHAD method is known for its capability in phase stability assessment
and equilibrium calculations. In this work, we combine them by representing the UNIQUAC model according
to the CALPHAD method and implementing it in the OpenCalphad software. We explain the
harmonization of nomenclature, the handling of the model parameters and the equations and partial
derivatives needed for the implementation. The successful implementation is demonstrated with binary
and multicomponent phase equilibrium calculations and comparisons with literature data. Additionally
we show that the implementation of the UNIQUAC model in the OpenCalphad software allows for the
calculation of various thermodynamic properties of the systems considered. The combination provides a
convenient way to assess interaction parameters and calculate thermodynamic properties of phase
equilibria.
Original languageEnglish
Article number112398
JournalFluid Phase Equilibria
Volume507
Publication statusPublished - 1-Mar-2020

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