Potassium partitioning between molten silicates and liquid iron alloys is the fundamental process determining its incorporation into the Earth's core. In this study, it is investigated using the method of the ab initio molecular dynamics simulation combined with the thermodynamic integration technique. Results suggest that the potassium incorporation into iron alloys positively depends on temperature, while the effect of pressure is insignificant. Moreover, the existence of oxygen in liquid iron alloys significantly enhances the potassium solubility therein, whereas sulfur and silicon only have negligible effects. Electronic structure analyses reveal that potassium remains alkali‐metallic in liquid iron alloy systems under all conditions in this study, which is distinct from the characteristics reported for solid potassium. Atomic structure analyses indicate that the oxygen coordination number around potassium atom increases with oxygen concentration in liquid iron alloys, supporting the oxygen concentration dependence of the potassium partitioning between molten silicates and liquid iron alloys. Using the obtained partitioning coefficients combined with geochemical property, the maximum potassium concentration in the Earth's core is estimated to be ~30 ppm, which would be unlikely to affect the thermal evolution of the Earth's core significantly.
The melting curve of MgO is extended up to 4 TPa, corresponding to the Jovian core pressure, based on the one-step thermodynamic integration method implemented on ab initio molecular dynamics. The calculated melting temperatures are 3100 and 16 000 K at 0 and 500 GPa, respectively, which are consistent with previous experimental results, and 20 600 K at 3900 GPa, which is inconsistent with a recent experimental extrapolation, which implies the molten Jovian core. A quite small Clapeyron slope ([Formula: see text]) of [Formula: see text] is found at 3900 GPa due to comparable densities of the liquid and B2 phases under extreme compression. The Mg-O coordination number in the liquid phase is saturated at around 7.5 above 1 TPa and remains smaller than that in the B2 phase (8) even at 4 TPa, suggesting no density crossover between liquid and crystal and thus no further denser crystalline phases. Dynamical properties (atomic diffusivity and viscosity) are also investigated along the melting curve to understand these behaviors in greater detail.
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