Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core

@article{Alf2002AbIC,
  title={Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core},
  author={Dario Alf{\'e} and Michael J. Gillan and Geoffrey D. Price},
  journal={Journal of Chemical Physics},
  year={2002},
  volume={116},
  pages={7127-7136}
}
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using ab initio techniques based on density functional theory (DFT). The methods are designed to give an ab initio approach to treating chemical equilibrium between coexisting solid and liquid solutions, and particularly the partitioning ratios of solutes between such solutions. For the liquid phase, the methods are based on the general technique of thermodynamic integration, applied to… Expand

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