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Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first
 

Summary: Physics of the Earth and Planetary Interiors 140 (2003) 101­125
The properties of iron under core conditions from first
principles calculations
L. Vocadloa, D. Alfča,b, M.J. Gillanb, G. David Pricea,
a Research School of Earth Sciences, Birkbeck and University College London, Gower Street, London WC1E 6BT, UK
b Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK
Accepted 11 August 2003
Abstract
The Earth's core is largely composed of iron (Fe). The phase relations and physical properties of both solid and liquid Fe
are therefore of great geophysical importance. As a result, over the past 50 years the properties of Fe have been extensively
studied experimentally. However, achieving the extreme pressures (up to 360 GPa) and temperatures (6000 K) found in the
core provide a major experimental challenge, and it is not surprising that there are still considerable discrepancies in the results
obtained by using different experimental techniques. In the past 15 years quantum mechanical techniques have been applied to
predict the properties of Fe. Here we review the progress that has been made in the use of first principles methods in the study of
Fe, and focus upon (i) the structure of Fe under core conditions, (ii) the high P melting behaviour of Fe, (iii) the thermodynamic
properties of hexagonal close-packed (hcp) Fe, and (iv) the rheological and thermodynamic properties of high P liquid Fe.
© 2003 Elsevier B.V. All rights reserved.
Keywords: Earth's core; Molecular dynamics; Ab initio methods; Iron
1. Introduction
The fact that the core is largely composed of Fe was

  

Source: Alfč, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London
Price, G. David - Department Earth Sciences, University College London
Vočadlo, Lidunka - Department Earth Sciences, University College London

 

Collections: Chemistry; Geosciences; Materials Science; Physics