Understanding the two-step nucleation of iron at Earth's inner core conditions: A comparative molecular dynamics study

Metastable phases can lead to multistep nucleation processes, influencing the liquid-to-solid transition in various systems. In this study, we investigate the homogeneous nucleation of iron's crystalline phases under Earth's inner core conditions, employing two previously developed interatomic potentials. We compare the thermodynamic and kinetic properties of iron relevant to the nucleation as predicted by these potentials. While the potentials differ in their predictions of melting temperature by a few hundred Kelvin, they show a consistent description of the relative Gibbs free energy between solid and liquid phases with respect to the undercooling. Both potentials also predict that the metastable bcc phase exhibits a significantly higher nucleation rate than the hcp phase over a wide range of undercooling temperatures below the melting point. This substantially lowers the undercooling thresholds required for the initial nucleation of Earth's inner core. The results validate the commonality of the two-step nucleation mechanism of iron under Earth's inner core conditions for two different potentials, providing a foundation for future studies about the influence of other elements on the nucleation of Earth's core.