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The properties of iron under core conditions from first principles calculations

Vocadlo, L; Alfe, D; Gillan, MJ; Price, GD; (2003) The properties of iron under core conditions from first principles calculations. PHYSICS OF THE EARTH AND PLANETARY INTERIORS , 140 (1-3) 101 - 125. 10.1016/j.pepi.2003.08.001.

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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 (similar to6000 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 proper ties 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. (C) 2003 Elsevier B.V. All rights reserved.

Type: Article
Title: The properties of iron under core conditions from first principles calculations
Location: TAHOE CITY, CA
DOI: 10.1016/j.pepi.2003.08.001
Keywords: Earth's core, molecular dynamics, ab initio methods, iron, AB-INITIO CALCULATIONS, EARTHS INNER-CORE, HIGH-PRESSURE, MOLECULAR-DYNAMICS, PHASE-TRANSITIONS, CRYSTAL-STRUCTURE, HIGH-TEMPERATURE, LIQUID-IRON, STATE, PSEUDOPOTENTIALS
UCL classification: UCL > School of BEAMS
UCL > School of BEAMS > Faculty of Maths and Physical Sciences
UCL > VP Research
URI: http://discovery.ucl.ac.uk/id/eprint/106346
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