Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data
It is shown how ab initio techniques based on density functional theory can be used to calculate the chemical potentials of the leading candidate impurity elements (S, O and Si) in the Earth's solid inner core and liquid outer core. The condition that these chemical potentials be equal in the solid and liquid phases provides values for the ratios of the impurity mol fractions in the inner and outer core. By combining the estimated ratios with ab initio values for the impurity molar volumes in the two phases, and demanding that the resulting density discontinuity across the inner-core boundary agree with free-oscillation data, we obtain estimates for the concentrations of S, O and Si in the core. The results show that O partitions much more strongly than S and Si from solid to liquid, and indicate that the presence of O in the core is essential to account for seismic measurements. We suggest that if compositional convection drives the Earth's magnetic field, then the presence of O may be essential for this compositional convection.