Structure and Dynamics of Liquid Iron under Earth's Core Conditions

Details Structure and Dynamics of Liquid Iron under Earth's Core Conditions Structure and Dynamics of Liquid Iron under Earth's Core Conditions

1999-05-21

arxiv.org/abs/cond-mat/9905319v1

Physics

Condensed Matter

13 pages, 8 figures

Scientific paper

10.1103/PhysRevB.61.132

First-principles molecular dynamics simulations based on density-functional theory and the projector augmented wave (PAW) technique have been used to study the structural and dynamical properties of liquid iron under Earth's core conditions. As evidence for the accuracy of the techniques, we present PAW results for a range of solid-state properties of low- and high-pressure iron, and compare them with experimental values and the results of other first-principles calculations. In the liquid-state simulations, we address particular effort to the study of finite-size effects, Brillouin-zone sampling and other sources of technical error. Results for the radial distribution function, the diffusion coefficient and the shear viscosity are presented for a wide range of thermodynamic states relevant to the Earth's core. Throughout this range, liquid iron is a close-packed simple liquid with a diffusion coefficient and viscosity similar to those of typical simple liquids under ambient conditions.

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