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

2024/10/31 by Devereux, Harvey L., Withington, Margaret-Ann, Cockrell, Cillian +2
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · doi:10.48550/arxiv.2410.23679

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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