Structure and phase boundaries of compressed liquid hydrogen

Details Structure and phase boundaries of compressed liquid hydrogen Structure and phase boundaries of compressed liquid hydrogen

2009-10-09

arxiv.org/abs/0910.1798v1

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevLett.104.065702

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.

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