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

Miguel A. Morales, Carlo Pierleoni, Eric Schwegler, D. M. Ceperley

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish (US)
Pages (from-to)12799-12803
Number of pages5
JournalProceedings of the National Academy of Sciences of the United States of America
Volume107
Issue number29
DOIs
StatePublished - Jul 20 2010

Keywords

  • Density functional theory
  • Melting
  • Phase transition
  • Plasma phase transition
  • Quantum Monte Carlo

ASJC Scopus subject areas

  • General

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