Stable solid molecular hydrogen above 900K from a machine-learned potential trained with diffusion Quantum Monte Carlo
| Autor: | Hongwei Niu, Yubo Yang, Scott Jensen, Markus Holzmann, Carlo Pierleoni, David M. Ceperley |
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| Rok vydání: | 2022 |
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| DOI: | 10.48550/arxiv.2209.00658 |
| Popis: | We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with Quantum Monte Carlo forces and energies. Besides the HCP and C2/c-24 phases, we find two new stable phases both with molecular centers in the Fmmm-4 structure, separated by a molecular orientation transition with temperature. The high temperature isotropic Fmmm-4 phase has a reentrant melting line with a maximum at higher temperature (1450K at 150GPa) than previously estimated and crosses the liquid-liquid transition line around 1200K and 200GPa. Comment: 4 pages, 4 figures, updated acknowledgment |
| Databáze: | OpenAIRE |
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