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Molecular dynamics calculation of liquid iron properties and adiabatic temperature gradient in the Earth's outer core
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2007 (English)In: Geophysical Journal International, ISSN 0956-540X, E-ISSN 1365-246X, Vol. 168, no 2, 890-894 p.Article in journal (Refereed) Published
Abstract [en]

The knowledge of the temperature radial distribution in the Earth's core is important to understand the heat balance and conditions in the Earth's interior. Molecular dynamics (MD) simulations were applied to study the properties of liquid iron under the pressure-temperature conditions of the Earth's outer core. It is shown that the model used for the MD simulations can reproduce recent experimentally determined structure factor calculations to the highest pressure of 58 GPa. Applying this model for higher pressures, the calculated densities and diffusion parameters agree well with the results of first-principles. The MD calculations indicate that a reasonable estimate of the adiabatic temperature profile in the Earth's outer core could be evaluated.

Place, publisher, year, edition, pages
2007. Vol. 168, no 2, 890-894 p.
Keyword [en]
adiabat, core, iron, molecular dynamics, finnis-sinclair potentials, mechanical-properties, static compression, transition-metals, hugoniot data, inner-core, pressures, phase, mantle, alloys
URN: urn:nbn:se:kth:diva-16344DOI: 10.1111/j.1365-246X.2006.03256.xISI: 000243754500031ScopusID: 2-s2.0-33846667517OAI: diva2:334386
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Belonoshko, Anatoly B.Ahuja, Rajeev
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