Iron under Earth’s core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations

@article{Alf2002IronUE,
  title={Iron under Earth’s core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations},
  author={D. Alf{\'e} and G. D. Price and M. Gillan},
  journal={Physical Review B},
  year={2002},
  volume={65},
  pages={165118}
}
Ab initio techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquid iron at high pressures and temperatures relevant to the Earth’s core. The ab initio free energy is obtained by using thermodynamic integration to calculate the change of free energy on going from a simple reference system to the ab initio system, with thermal averages computed by ab initio molecular… Expand

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