First-principles molecular-dynamics simulations, based upon density-functional theory and the projector augmented wave technique, were used to predict the structural and dynamic properties of liquid Fe under the conditions at the Earth's core. In order to check the accuracy of the technique, projector augmented wave results for a range of solid-state properties of low-pressure and high-pressure Fe were compared with experimental values and with the results of other first-principles calculations. Results for the radial distribution function, the diffusion coefficient and the shear viscosity were presented for a wide range of thermodynamic states which were relevant to the Earth's core. It was concluded that, throughout this range, liquid Fe was a close-packed simple liquid which had a diffusivity and viscosity which were similar to those of typical simple liquids under ambient conditions.

Structure and Dynamics of Liquid Iron under Earth's-Core Conditions. D.Alfè, G.Kresse, M.J.Gillan: Physical Review B, 2000, 61[1], 132-42