About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials and Chemistry for Molten Salt Systems
|
| Presentation Title |
Understanding of Impurity-Induced Structural and Chemical Modifications in FLiBe Molten Salt |
| Author(s) |
Jianqi Xi, Nicholas Dailey |
| On-Site Speaker (Planned) |
Jianqi Xi |
| Abstract Scope |
The performance and safety of molten salt reactors depend on understanding how trace impurities change salt chemistry and impact structural materials. A challenge in linking impurity-induced changes in salt structure to macroscopic properties such as transport behavior and redox potential. In this talk, we use ab initio molecular dynamics to investigate the effects of chromium, nickel, carbon, and silicon impurities on FLiBe (~66 mol% LiF-34 mol% BeF2). We analyze pair distribution functions, species diffusivities, and clustering of (BeF4)2- tetrahedra, the primary structrual motifs in FLiBe. Impurities are found to change local bonding configurations, reduce free-fluorine concentrations, and shift the salt’s fluoroacidity, a critical parameter governing corrosion susceptibility. We also examine how these changes affect the redox potential to degrade structural materials. These results provide atomistic insights into impurity-induced changes in FLiBe structure and reactivity, offering a scientific basis for impurity management and guiding materials selection for next-generation molten salt reactors. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Modeling and Simulation, |