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National Academy of Sciences, Proceedings of the National Academy of Sciences, 29(107), p. 12799-12803, 2010

DOI: 10.1073/pnas.1007309107

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Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations

Journal article published in 2010 by Miguel A. Morales, Carlo Pierleoni, Eric Schwegler, Dm M. Ceperley ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Using quantum simulation techniques based on either density functional theory or quantum Monte Carlo, we find clear evidence of a first-order transition in liquid hydrogen, between a low conductivity molecular state and a high conductivity atomic state. Using the temperature dependence of the discontinuity in the electronic conductivity, we estimate the critical point of the transition at temperatures near 2,000 K and pressures near 120 GPa. Furthermore, we have determined the melting curve of molecular hydrogen up to pressures of 200 GPa, finding a reentrant melting line. The melting line crosses the metalization line at 700 K and 220 GPa using density functional energetics and at 550 K and 290 GPa using quantum Monte Carlo energetics.