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Thermodynamics from first principles: temperature and composition of the Earth’s core

Published online by Cambridge University Press:  05 July 2018

D. Alfé ,
M. J. Gillan  and
G. D. Price
D. Alfé*
Affiliation:
Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, UK
M. J. Gillan
Affiliation:
Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK
G. D. Price
Affiliation:
Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, UK
*
* E-mail: [email protected]
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Abstract

We summarize the main ideas used to determine the thermodynamic properties of pure systems and binary alloys from first principles calculations. These are based on the ab initio calculations of free energies. As an application we present the study of iron and iron alloys under Earth,s core conditions. In particular, we report the whole melting curve of iron under these conditions, and we put constraints on the composition of the core. We found that iron melts at 6350士600 K at the pressure corresponding to the boundary between the solid inner core and the liquid outer core (ICB). We show that the core could not have been formed from a binary mixture of Fe with S, Si or O and we propose a ternary or quaternary mixture with 8—10% of S/Si in both liquid and solid and an additional ~8% of oxygen in the liquid. Based on this proposed composition we calculate the shift of melting temperature with respect to the melting temperature of pure Fe of ~—700 K, so that our best estimate for the temperature of the Earth's core at ICB is 5650±600 K.

Keywords

thermodynamicsfirst principles calculationsEarth’s coreironinner core boundary (ICB).
Type
Research Article
Information
Mineralogical Magazine , Volume 67 , Issue 1 , February 2003 , pp. 113 - 123
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 2003

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