Liquid-liquid phase transition in hydrogen by Coupled Electron-Ion Monte Carlo Simulations

The phase diagram of high pressure hydrogen is of great interest both for fundamental research, such as planetary physics, and for energy applications. A first order phase transition in the liquid phase between a molecular insulating fluid and a monoatomic metallic fluid has been predicted. The existence and precise location of the transition line is relevant for planetary models. Recent experiments reported contrasting results about the location of the transition. Theoretical results based on Density Functional Theory are also very scattered. We report highly accurate Coupled Electron-Ion Monte Carlo calculations of this transition finding results that lie between the two experimental predictions, close to that measured in Diamond Anvil Cell experiments but at 25-30 GPa higher pressure. The transition along an isotherm is signaled by a discontinuity in the specific volume, a sudden dissociation of the molecules, a jump in electrical conductivity and in electron localization.