About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials and Chemistry for Molten Salt Systems
|
| Presentation Title |
Ab initio molecular dynamics study of molten NaF-ZrF4 for predicting mixing behavior and fluorozirconate distributions |
| Author(s) |
Daniel Yi Fisher, Rahim Zaman, Bi-Cheng Zhou |
| On-Site Speaker (Planned) |
Daniel Yi Fisher |
| Abstract Scope |
LiF-NaF-ZrF4 is an attractive candidate for both a reactor coolant salt and an electrolyte for the electrochemical recycling of Zircaloy cladding from spent nuclear fuel. We conduct a density functional theory (DFT) and ab initio molecular dynamics (AIMD) study of its NaF-ZrF4 subsystem to calculate the mixing enthalpy and fluorozirconate speciation as a function of ZrF4 content. Whereas previous work sampled only a limited composition range, this study spans the full 0-100 mol% ZrF4 range and resolves how the Zr-F coordination distribution and network connectivity evolve with composition. The resulting speciation and energetics feed a coupled structural-thermodynamic optimization of the pseudobinary melt, carried out within the CALculation of PHAse Diagrams (CALPHAD) framework using a modified quasichemical model in the quadruplet approximation. The calculated mixing enthalpy is validated against available experimental data. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, Nuclear Materials |