Partitioning of Iron Between Liquid and Crystalline Phases of (Mg,Fe)O

The density contrast between crystals and coexisting liquids is key to understanding the evolution of magma ocean. While remain denser than isochemical in most oxide silicate systems over pressure range Earth's mantle, element partitioning, particularly abundant heavy elements such as iron, can alter buoyancy. We use molecular dynamics simulations based on spin-polarized functional theory adiabatic switching determine free energy iron substitution liquid crystalline (Mg,Fe)O distribution coefficient. find that strongly incompatible with a coefficient less 0.3 mantle range. crystal buoyant respect at pressures exceeding 50 GPa. high-spin low-spin transition has an important influence coefficient, which decreases increasing up 80 GPa, then increases further increase pressure.