About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials and Chemistry for Molten Salt Systems
|
| Presentation Title |
Lithium’s Role as a Network Disruptor in LiF-BeF₂ Mixtures Determined from Scattering Measurements and Molecular Dynamics |
| Author(s) |
Sean Fayfar, Haley Williams, D. Nathanael Gardner, Bora Kalkan, Shubjojit Banarjee, Andrea Hwang, Shivani Srivastava, David Sprouster, Joerg Neuefeind, Dan Olds, Mark Asta, Stephen Lam, Boris Khaykovich, Raluca O. Scarlat |
| On-Site Speaker (Planned) |
Sean Fayfar |
| Abstract Scope |
The structure of LiF-BeF₂ mixtures evolves from a highly connected BeF₂ network to isolated fluoroberyllate species as the LiF concentration increases. Understanding this structural evolution is important because it governs many of the thermophysical properties that make FLiBe attractive for advanced nuclear reactors. To investigate this relationship, we performed neutron scattering measurements across the LiF-BeF₂ composition range, from FLiBe (33 mol% BeF₂) to pure BeF₂. To interpret the experimental measurements, we used reverse Monte Carlo (EPSR) modeling together with neural network molecular dynamics simulations trained on ab initio molecular dynamics. In this talk, I will present the role of lithium in disrupting the BeF₂ network and the resulting changes in local structure, coordination numbers, nearest-neighbor distances, and network connectivity with composition and temperature. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Characterization, Modeling and Simulation |