期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 107, 期 29, 页码 12799-12803出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1007309107
关键词
phase transition; quantum Monte Carlo; density functional theory; plasma phase transition; melting
资金
- National Nuclear Security Administration through US Department of Energy (DOE) [DE-FG52-06NA26170]
- Lawrence Livermore National Laboratory [DE-AC5207NA27344]
- Stockpile Stewardship Graduate Fellowship
- Ministero dell'Universita e della Ricerca, Italy [PRIN2007]
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.
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