Performance of the MACE-MP-0 potential for calculating viscosity in LiF molten salt
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866909373365747712 |
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| author | Devereux, Harvey L. Withington, Margaret-Ann Cockrell, Cillian Trachenko, Kostya Elena, Alin Marin |
| author_facet | Devereux, Harvey L. Withington, Margaret-Ann Cockrell, Cillian Trachenko, Kostya Elena, Alin Marin |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_23679 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Performance of the MACE-MP-0 potential for calculating viscosity in LiF molten salt Devereux, Harvey L. Withington, Margaret-Ann Cockrell, Cillian Trachenko, Kostya Elena, Alin Marin Materials Science 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. |
| title | Performance of the MACE-MP-0 potential for calculating viscosity in LiF molten salt |
| topic | Materials Science |
| url | https://arxiv.org/abs/2410.23679 |