Stable Solid Molecular Hydrogen above 900 K from a Machine-Learned Potential Trained with Diffusion Quantum Monte Carlo - CNRS - Centre national de la recherche scientifique Accéder directement au contenu
Article Dans Une Revue Physical Review Letters Année : 2023

Stable Solid Molecular Hydrogen above 900 K from a Machine-Learned Potential Trained with Diffusion Quantum Monte Carlo

Résumé

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 (1450 K at 150 GPa) than previously estimated and crosses the liquid-liquid transition line around 1200 K and 200 GPa.
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Dates et versions

hal-04234492 , version 1 (10-10-2023)

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Hongwei Niu, Yubo Yang, Scott Jensen, Markus Holzmann, Carlo Pierleoni, et al.. Stable Solid Molecular Hydrogen above 900 K from a Machine-Learned Potential Trained with Diffusion Quantum Monte Carlo. Physical Review Letters, 2023, 130 (7), pp.076102. ⟨10.1103/PhysRevLett.130.076102⟩. ⟨hal-04234492⟩
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