First-order liquid-liquid phase transition in compressed hydrogen and critical point.

Abstract

One of the fundamental problems relating to the properties of hydrogen is that of insulator-metal transition. Recent theoretical and experimental studies show that the metallization in liquid hydrogen could be a first-order phase transition and involve molecular to atomic transition. However, the location of the critical point is still an unresolved question. Earlier studies reported the critical point at a temperature of 1500-2000 K, but recent experimental observations on diamond-anvil cells show that the discontinuous transition still persists at temperatures well above 2000 K. We have carried out a detailed study on the liquid-liquid phase transition in dense hydrogen by uisng ab initio molecular dynamics simulations and found new evidence for the abrupt metallization between weakly dissociated and strongly dissociated fluid phases at temperatures as high as 3000 and 4000 K. Also, the predicted phase boundary is in excellent agreement with the recent experiments. Our results suggest that this first-order transition in liquid hydrogen likely ends in a critical point around 4000 K, which is significantly higher than the previous theoretical predictions.