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Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London,
 

Summary: Structure and dynamics of liquid iron under Earth's core conditions
D. Alfe`
Research School of Geological and Geophysical Sciences, Birkbeck College and University College London,
Gower Street, London WC1E 6BT, United Kingdom
G. Kresse
Institut fu¨r Materialphysik, Universita¨t Wien, Strudlhofgasse 4, A-1090 Wien, Austria
M. J. Gillan
Physics and Astronomy Department, University College London, Gower Street, London WC1E 6BT, United Kingdom
Received 10 May 1999
First-principles molecular-dynamics simulations based on density-functional theory and the projector aug-
mented 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.
I. INTRODUCTION

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collections: Physics; Geosciences