Ab initio calculation of thermodynamic potentials and entropies for superionic water.

@article{French2016AbIC,
  title={Ab initio calculation of thermodynamic potentials and entropies for superionic water.},
  author={Martin French and Michael P. Desjarlais and Ronald Redmer},
  journal={Physical review. E},
  year={2016},
  volume={93 2},
  pages={022140}
}
We construct thermodynamic potentials for two superionic phases of water [with body-centered cubic (bcc) and face-centered cubic (fcc) oxygen lattice] using a combination of density functional theory (DFT) and molecular dynamics simulations (MD). For this purpose, a generic expression for the free energy of warm dense matter is developed and parametrized… CONTINUE READING