Abstract
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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
