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

@article{Morales2010EvidenceFA,
  title={Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations.},
  author={Miguel A. Morales and Carlo Pierleoni and Eric Schwegler and David M. Ceperley},
  journal={Proceedings of the National Academy of Sciences of the United States of America},
  year={2010},
  volume={107 29},
  pages={12799-803}
}
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… CONTINUE READING