| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Structure, Energetics and Kinetic Properties of Crystal-Melt Interfaces in Salts |
| Author(s) |
Zhao Fan, Piotr Zarzycki, Michael Whittaker, Mark D. Asta |
| On-Site Speaker (Planned) |
Mark D. Asta |
| Abstract Scope |
Structural, thermodynamic, and kinetic properties of crystal-melt interfaces play an essential role in governing transformation rates and morphologies of crystal nucleation and growth from undercooled melts. Atomistic simulations have played an important role in advancing the understanding of these properties and their dependance on the interface orientation, particularly in metallic systems. The focus of the present talk is to expand such studies in salt systems, motivated by the potential relevance of crystallization processes in fluoride salts to synthesis of battery cathode materials. Specifically, we develop machine-learning potentials and conduct atomistic simulations to study crystal-melt interfaces in LiF and mixtures with NaF/KF. We describe how the structural motifs and dynamics in the interfacial regions relate to metastable crystalline polymorphs in the system. The effect of these structural features on nucleation, growth, and interfacial free energies will be discussed. This work was supported by the U.S. DOE-BES Materials Science Division, MINES program. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |