We present a thermodynamic model for liquid iron, based on ab initio molecular dynamics simulations, which is applicable to 2 TPa and beyond 10000 K, conditions that are relevant in the cores of super-Earths. We combine ab initio results for V-T-P-E with a correction scheme to match experimental properties at ambient pressure, where ab initio results show poor agreement. We explore the performance of our thermodynamic potential and various previously published models for liquid iron over a wide range of conditions: (i) at ambient pressure as a function of temperature, (ii) along the melting curve of Fe to 40 GPa, relevant for the cores of smaller terrestrial bodies in our solar system, (iii) along isentropes in the Earth's outer core, and (iv) for the core of super-Earth Kepler-36b. The correction term significantly improves the agreement of computed properties with experiments and other thermodynamic models that are based on an assessment of the phase diagram at ambient and moderate pressure, showing how ab initio molecular dynamics simulations can be used at par with other thermodynamic techniques. For the Earth's core, densities from the various models are similar, but higher-order derivatives (acoustic velocities and Grüneisen parameter) show significant differences. Evaluated along a core-temperature profile in Kepler-36b, differences in density from various models are negligible, for core mass they do not exceed 2%, showing robust extrapolation of all equation of state models.
Plain Language SummaryThe cores of the inner planets in our solar system and likely other planets outside of it (super-Earths) contain a partially liquid iron core that is critical in understanding magnetic field generation and their internal structure. In order to characterize their structure, the relation between density, pressure, and temperature (equation of state) must be known. As conditions in the interior of these planets are difficult to access in experiments, we perform computer simulations on the electronic structure of iron. However, results from such simulations have been shown to inadequately represent low-pressure data and we correct for this shortcoming. By combining simulation results and the correction scheme, we develop an equation of state that is applicable over a wide range of conditions. We compare our results to experimental data and previously published models and find that they generally agree at conditions of the Earth and continue to yield consistent results for super-Earths. This robust behavior can be used in analyzing their structure once relevant astronomical observations become available.