Spin crossover in Fe2SiO4 liquid at high pressure

@inproceedings{Ramo2014SpinCI,
  title={Spin crossover in Fe2SiO4 liquid at high pressure},
  author={David Mu{\~n}oz Ramo and Lars Stixrude},
  year={2014}
}
We combine spin-polarized density functional theory with first principle molecular dynamics (FPMD) to study the spin crossover in liquid Fe2SiO4, up to 300 GPa and 6000 K. In contrast to the much sharper transition seen in crystals, we find that the high- to low-spin transition occurs over a very broad pressure interval (>200 GPa) due to structural disorder in the liquid. We find excellent agreement with the experimental Hugoniot. We combine our results with previous FPMD calculations to derive… CONTINUE READING

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