Structure and phase boundaries of compressed liquid hydrogen

Abstract

We have mapped the molecular-atomic transition in liquid hydrogen using first principles molecular dynamics. We predict that a molecular phase with short-range orientational order exists at pressures above 100 GPa. The presence of this ordering and the structure emerging near the dissociation transition provide an explanation for the sharpness of the molecular-atomic crossover and the concurrent pressure drop at high pressures. Our findings have non-trivial implications for simulations of hydrogen; previous equation of state data for the molecular liquid may require revision. Arguments for the possibility of a $1^{st}$ order liquid-liquid transition are discussed.

References in corpus (4)

• Hydrogen-Helium Mixtures in the Interiors of Giant Planets
• Stable liquid Hydrogen at high pressure by a novel ab-initio molecular dynamics
• The Melting Line of Hydrogen at High Pressures
• Quantum Monte Carlo Simulation of the High-Pressure Molecular-Atomic Crossover in Fluid Hydrogen

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