It is very challenging to model hydrogen at high pressures and low temperatures because quantum effects become significant. A state-of-the-art numerical study shows that these effects cause important changes to the predicted phase diagram.Hydrogen is the most abundant element in the Universe. However, understanding the properties of dense hydrogen is still an open challenge because-under megabar pressures-the quantum nature of both electrons and protons emerges, producing deviations from the common behaviour of condensed-matter systems. Experiments are challenging and can access only limited observables, and the interplay between electron correlation and nuclear quantum motion makes standard simulations unreliable. Here we present the computed phase diagram of hydrogen and deuterium at low temperatures and high pressures using state-of-the-art methods to describe both many-body electronic correlation and quantum anharmonic motion of protons. Our results show that the long-sought atomic metallic hydrogen phase-predicted to host room-temperature superconductivity-forms at 577(4) GPa. The anharmonic vibrations of nuclei pushes the stability of this phase towards pressures much larger than previous estimates or attained experimental values. Before atomization, molecular hydrogen transforms from a metallic phase (phase III) to another metallic structure that is still molecular (phase VI) at 410(20) GPa. Isotope effects increase the pressures of both transitions by 63 and 32 GPa, respectively. We predict signatures in optical spectroscopy and d.c. conductivity that can be experimentally used to distinguish between the two structural transitions.
Quantum phase diagram of high-pressure hydrogen / Monacelli, Lorenzo; Casula, Michele; Nakano, Kousuke; Sorella, Sandro; Mauri, Francesco. - In: NATURE PHYSICS. - ISSN 1745-2473. - 19:6(2023), pp. 845-850. [10.1038/s41567-023-01960-5]