TY - JOUR
T1 - Development of the Molten Salt Thermal Properties Database − Thermochemical (MSTDB−TC), example applications, and LiCl−RbCl and UF3−UF4 system assessments
AU - Ard, Johnathon C.
AU - Yingling, Jacob A.
AU - Johnson, Kaitlin E.
AU - Schorne-Pinto, Juliano
AU - Aziziha, Mina
AU - Dixon, Clara M.
AU - Christian, Matthew S.
AU - McMurray, Jacob W.
AU - Besmann, Theodore M.
N1 - Funding Information:
This research was funded by the U.S. Department of Energy Office of Nuclear Energy, Nuclear Energy University Programs and by their Nuclear Energy Advanced Modeling and Simulation Program administered by Los Alamos National Laboratory, which is operated by Triad National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy and administered by Oak Ridge National Laboratory, which is operated by UT-Battelle, LLC, for the U.S. Department of Energy.
Publisher Copyright:
© 2022
PY - 2022/5
Y1 - 2022/5
N2 - The Molten Salt Thermal Properties Database − Thermochemical (MSTDB−TC) has been developed to support thermodynamic modeling of fluoride- and chloride-based systems for molten salt reactors (MSRs). Utilizing data from available literature and original work, the current MSTDB−TC Ver. 1.2 contains models for 96 pseudo-binary systems, 37 pseudo-ternary systems, 42 solid solutions, 229 stoichiometric compounds, and 130 gaseous species. This includes 67 reassessed systems and 13 original system models. The reassessment of the LiCl−RbCl pseudo-binary system and the original assessment of the UF3−UF4 pseudo-binary system are included as examples of those efforts and provide improved representations of those systems. The database continues to be expanded, adding systems of relevance to the wide variety of MSR concepts. To illustrate applications for MSTDB−TC, phase equilibria were computed to understand the effect of varying uranium content in the KCl−MgCl2−NaCl−UCl3 system. In an example of how such calculations can support corrosion modeling, the control of redox potential by the UF3:UF4 ratio in the LiF−BeF2−UF3−UF4 system is demonstrated and used to assess corrosion potential for typical alloy constituents.
AB - The Molten Salt Thermal Properties Database − Thermochemical (MSTDB−TC) has been developed to support thermodynamic modeling of fluoride- and chloride-based systems for molten salt reactors (MSRs). Utilizing data from available literature and original work, the current MSTDB−TC Ver. 1.2 contains models for 96 pseudo-binary systems, 37 pseudo-ternary systems, 42 solid solutions, 229 stoichiometric compounds, and 130 gaseous species. This includes 67 reassessed systems and 13 original system models. The reassessment of the LiCl−RbCl pseudo-binary system and the original assessment of the UF3−UF4 pseudo-binary system are included as examples of those efforts and provide improved representations of those systems. The database continues to be expanded, adding systems of relevance to the wide variety of MSR concepts. To illustrate applications for MSTDB−TC, phase equilibria were computed to understand the effect of varying uranium content in the KCl−MgCl2−NaCl−UCl3 system. In an example of how such calculations can support corrosion modeling, the control of redox potential by the UF3:UF4 ratio in the LiF−BeF2−UF3−UF4 system is demonstrated and used to assess corrosion potential for typical alloy constituents.
KW - CALPHAD
KW - Chloride salt system
KW - Fluoride salt system
KW - Modified quasi-chemical model (MQM)
KW - Molten salt reactor (MSR)
KW - Thermodynamic modeling
UR - https://www.scopus.com/pages/publications/85126107401
U2 - 10.1016/j.jnucmat.2022.153631
DO - 10.1016/j.jnucmat.2022.153631
M3 - Article
AN - SCOPUS:85126107401
SN - 0022-3115
VL - 563
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
M1 - 153631
ER -