About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
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Computational Thermodynamics and Kinetics
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| Presentation Title |
Linking Crystal-Melt Interfacial Free Energy to Liquid Structure in Rocksalt-Forming Fluoride Melts
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| Author(s) |
Zhao Fan, Michael Whittaker, Mark Asta |
| On-Site Speaker (Planned) |
Zhao Fan |
| Abstract Scope |
This talk focuses on establishing the correlation between crystal-melt interfacial free energy and equilibrium bulk liquid structure in molten salts, motivated by the potential relevance of crystallization in fluoride molten salts to the direct synthesis of battery cathode materials from minerals. Specifically, we calculate the crystal-melt interfacial free energy of three fluoride salts sharing the same rocksalt crystal structure—LiF, NaF, and KF—at their equilibrium melting points using metadynamics simulations based on efficient and robust machine learning interatomic potentials developed in our previous work. We find that the crystal-melt interfacial free energy differs substantially among the three salts, and that this difference can be explained by the abundance of a particular structural motif in the equilibrium bulk liquid. This result suggests that liquid structure may play a critical role in determining the rates of crystal nucleation and growth. This work was supported by the U.S. DOE-BES Materials Science Division, MINES program. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Solidification, Machine Learning, Modeling and Simulation |