Thermodynamic assessments or reassessments of 30 pseudo-binary and -ternary salt systems

• Published in: The Journal of chemical thermodynamics 2023-02, Vol.177 (C), p.106931, Article 106931
• Main Authors: Ard, Johnathon C., Schorne-Pinto, Juliano, Aziziha, Mina, Yingling, Jacob A., Mofrad, Amir M., Johnson, Kaitlin E., Dixon, Clara M., Besmann, Theodore M.
• Format: Article
• Language: English
• Subjects: CALPHAD; Chemistry; Chloride salts; Fluoride salts; Modified quasichemical model; Molten salt reactor; Thermodynamic modeling; Thermodynamics
• ISSN: 0021-9614; 1096-3626
• DOI: 10.1016/j.jct.2022.106931

•Continued additions and improvements for upcoming MSTDB-TC versions.•5 novel assessments and 25 reassessments of MSR-relevant systems.•Discussion of each system (re)assessment and comparison to available data. In conjunction with the development of the Molten Salt Thermal Properties Database–Thermochemical (MSTDB-TC), the thermodynamic assessment and reassessment of 30 systems are detailed. The NdF3–LiF, NdF3–NaF, CrCl3–KCl, CrCl3–MgCl2, and CrCl3–NaCl systems are newly assessed in this work. The remaining 25 systems have been reassessed from published models to ensure compatibility with the MSTDB-TC and reproduction of available data and models. Liquid solutions are modeled using the modified quasichemical model in the quadruplet approximation and solid solutions are modeled using either single sublattice polynomial models or the compound energy formalism. For each system, original and reassessed model parameters are provided and the calculated pseudo-binary phase diagram or pseudo-ternary liquidus projection is compared to available phase equilibria.