Ab initio calculations on the free energy and high P–T elasticity of face-centred-cubic iron

Ab initio finite temperature molecular dynamics simulations have been used to calculate the free energy and elasticity of face-centred cubic (fcc) iron at a state point representative of the Earth's inner core. Whilst the free energy of this phase is found to be higher than that of hexagonal-close-packed (hcp) iron, the difference is only 14 meV/atom. It is possible that this difference might be overcome by the presence of light elements, as previous calculations at zero Kelvin have shown that the addition of elements such as silicon stabilise fcc-Fe with respect to hcp-Fe by at least 40 meV/atom. The calculated elastic constants at core pressures and temperatures of pure fcc-Fe, and of alloys of Fe with sulphur and nickel (Fe3S and Fe3Ni) derived from the fcc structure, lead to average shear wave velocities that are considerably higher than those inferred from seismology; however, these mineralogical and seismological results could be reconciled by the presence of partial melt in the inner core. The calculated P-wave anisotropy of fcc-Fe is comparable with the seismological values, but only if there is a high degree of crystal alignment, although the necessity for alignment can be reduced if a layered model for the inner core is invoked. The results presented in this paper therefore suggest that fcc-Fe cannot be ruled out as a candidate for the dominant phase of the Earth's inner core. © 2008 Elsevier B.V. All rights reserved.