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arXiv · 2410.23679

Performance of the MACE-MP-0 potential for calculating viscosity in LiF molten salt

Harvey L. Devereux·Margaret-Ann Withington·Cillian Cockrell·Kostya Trachenko·Alin Marin Elena
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Abstract

We perform molecular dynamics simulations of molten Lithium Fluoride using the MACE-MP-0 (small) machine learnt interatomic potential and the classical Buckingham and Born-Huggins-Mayer potentials. We find that the MACE-MP-0, out-of-the-box, is able to accurately reproduce the experimental viscosity across the liquid state. Whilst the previous predicted viscosities from classical potentials are under-predicted, which has previously been attributed to a suppressed melting temperature. We find that the melting temperature simulated by MACE-MP-0, simply by heating a crystal structure, is significantly closer to the experimental melting temperature of LiF.

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Harvey L. Devereux, Margaret-Ann Withington, Cillian Cockrell, Kostya Trachenko, Alin Marin Elena. 2024-10-31. Performance of the MACE-MP-0 potential for calculating viscosity in LiF molten salt. https://arxiv.org/abs/2410.23679

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