10.5285/8C594384-9503-4902-B81B-9E5F643F2328
Li, Y
Y
Li
University College London
Free energy calculations of noble-gas containing liquid iron and silicate melt
NERC EDS National Geoscience Data Centre
2021
noble gas
partitioning
deep earth
primordial reservoir
ab initio
NERC EDS National Geoscience Data Centre
Natural Environment Research Council
2021-04-17
Free energy calculations of noble-gas containing liquid iron and silicate melts at 50 GPa (3500 K) and 135 GPa (4200 K). The chemical potentials of noble gases can be obtained from these calculations.
The Gibbs free energy of a series of iron and silicate melts with different concentrations of He were calculated. Then the chemical potentials of He can be derived from the concentration dependent Gibbs free energies.
The chemical potentials of Ne, Ar, Kr and Xe were calculated by using the alchemical free energy method, where one He was converted to Ne, Ar, Kr or Xe gradually.
Natural Environment Research Council
https://doi.org/10.13039/501100000270
NE/S01134X/1
Noble Gas Partitioning Into The Earth's Outer Core? Ab Initio Calculations On Noble Gas Partitioning Between Silicate and Liquid Iron