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

Hongwei Niu, Yubo Yang, Scott Jensen, Markus Holzmann, Carlo Pierleoni, David M. Ceperley

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish (US)
Article number076102
JournalPhysical review letters
Volume130
Issue number7
DOIs
StatePublished - Feb 17 2023
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy

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