MgO miscibility in liquid iron

Abstract

We explore phase equilibria on the MgO-Fe join as a prototype of lithophile-core interaction in terrestrial planets. Our density functional theory simulations are based on a phase coexistence method: fluids of initially pure MgO and Fe compositions are allowed to establish a dynamic equilibrium across a near-planar interface. Methods for analyzing the composition and other properties of the two coexisting phases show that MgO behaves as a component, with indistinguishable Mg and O concentrations in Fe-rich and oxide-rich phases. The phase diagram is well described as that of a symmetric regular solution, a picture confirmed by independent one-phase determinations of the enthalpy, entropy, and volume of mixing. The critical temperature, above which there is complete miscibility across the MgO-Fe join is 7000 K at 68 GPa, and 9000 K and 172 GPa. The rate of MgO exsolution from the Fe-rich liquid on cooling is similar to that found in previous experimental studies, and is too small to drive a dynamo.