About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials and Chemistry for Molten Salt Systems
|
| Presentation Title |
Thermodynamic Modeling of the LiF-NaF-ZrF4 System for Decladding Spent Nuclear Fuels |
| Author(s) |
Rahim M. Zaman, Daniel Fisher, Bi-Cheng Zhou |
| On-Site Speaker (Planned) |
Rahim M. Zaman |
| Abstract Scope |
The LiF-NaF-ZrF4 system and its NaF-ZrF4 subsystem are modeled using the CALculation of PHAse Diagrams (CALPHAD) method to better understand phase equilibria in the ternary molten salt, a candidate electrolyte for the electrochemical decladding of Zircaloy-clad spent nuclear fuels. The liquid phase of the NaF-ZrF4 subsystem is described in FactSage using the modified quasichemical model in the quadruplet approximation. A coupled structural-thermodynamic optimization links this model to the short-range order and speciation extracted from classical and ab initio molecular dynamics simulations, so that a single parameterization reproduces both the melt structure and its thermodynamic properties. Stoichiometric solid phases are optimized with formation enthalpies from density functional theory calculations. The new NaF-ZrF4 models are combined with LiF-NaF and LiF-ZrF4 descriptions from the Molten Salt Thermal Properties Database, and the computed LiF-NaF-ZrF4 equilibria are compared with experimental data from the literature. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Computational Materials Science & Engineering, Modeling and Simulation |