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Distinct Metallization and Atomization Transitions in Dense Liquid Hydrogen

2015; American Physical Society; Volume: 114; Issue: 10 Linguagem: Inglês

10.1103/physrevlett.114.105701

1092-0145

Guglielmo Mazzola, Sandro Sorella,

Phase Equilibria and Thermodynamics

We perform molecular dynamics simulations driven by accurate quantum Monte Carlo forces on dense liquid hydrogen. There is a recent report of a complete atomization transition between a mixed molecular-atomic liquid and a completely dissociated fluid in an almost unaccessible pressure range [Nat. Commun. 5, 3487 (2014)]. Here, instead, we identify a different transition between the fully molecular liquid and the mixed-atomic fluid at $\ensuremath{\sim}400\text{ }\text{ }\mathrm{GPa}$, i.e., in a much more interesting pressure range. We provide numerical evidence supporting the metallic behavior of this intermediate phase. Therefore, we predict that the metallization at finite temperature occurs in this partially dissociated molecular fluid, well before the complete atomization of the liquid. At high temperature this first-order transition becomes a crossover, in very good agreement with the experimental observation. Several systematic tests supporting the quality of our large scale calculations are also reported.