Iron hydrides are a potentially dominant component of the metallic cores of planets, primarily because of hydrogen’s ubiquity in the universe and affinity with iron. Using ab initio molecular dynamics, we examine iron hydrides with 0.1, 0.33, 0.5, and 0.6 mole fraction hydrogen up to 100 GPa between 3000-5000 K to describe how hydrogen content affects the melt structure, hydrogen speciation, equation of state, atomic diffusivity, and melt viscosity. We find that the addition of hydrogen decreases the average Fe-Fe coordination number and lengthens Fe-Fe bonds, while Fe-H coordination number increases. The pair distribution function of hydrogen at low pressure indicates the presence of molecular hydrogen. By tracking chemical speciation, we show that the amount of molecular hydrogen increases and the number of iron in Hx≥1Fey≥0 clusters decreases as hydrogen concentration increases. We parameterize a pressure, volume, temperature, and composition equation of state and show that the molar volume and Grüneisen parameter of the melts decrease while the compressibility and thermal expansivity increase as a function of hydrogen concentration. We find that hydrogen acts as a lubricant in the melts as the iron and hydrogen become more diffusive and the melts become more inviscid as hydrogen concentration increases. We estimate 2.7 wt% hydrogen in the Martian core and 0.49-1.1 wt% hydrogen in Earth’s outer core based on comparisons to seismic models, with the assumption that the cores are pure liquid iron-hydrogen alloy, and we compare the small exoplanet population with mass-radius curves of iron hydride planets.

Carbonate melts have been proposed to exist in the lower mantle, but their interaction with other lower mantle melt compositions is poorly understood. To understand miscibility in the carbonate-silicate-metal melt system, we simulate endmember, binary, and ternary melt mixtures and study how their Gibbs free energies of mixing evolve with pressure. We find that carbonate-metal and carbonate-silicate melts have miscibility gaps that close with increasing pressure, while silicate-metal melts are immiscible at all lower-mantle pressures. Extending this analysis to the core-mantle boundary, we suggest three miscible melt fields near the endmember carbonate, silicate, and iron melt compositions. Analysis of the densities of these miscible melt compositions indicates that some carbonate-rich and some silicate-rich melt compositions are gravitationally stable at the core-mantle boundary and could be candidate compositions to explain ultra-low velocity zones. Additionally, we evaluate the speciation of an example immiscible melt composition at various pressures throughout the mantle and identify reduced carbon species that would be expected to form in the melt. Our analysis reveals that a majority of Earth's carbon could have been transported to the core during core-mantle differentiation and that much of Earth's carbon may be stored in the deep interior today.