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Molecular dynamics study of liquid iron under high pressure and high temperature
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.
2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 73, no 22Article in journal (Refereed) Published
Abstract [en]

Unlike ab initio calculations, classical potentials in molecular dynamics (MD) allow the treatment of very large atomic systems. However, the quality of the potentials has to be carefully assessed, making the evaluation of the models important. By means of MD simulations, we have studied the properties of liquid iron (Fe) with an embedded-atom method (EAM) under extreme pressure-temperature conditions, to resemble the conditions found in the Earth's outer core. The model used for the MD simulations is demonstrated to reproduce recent experimentally determined structure factor calculations to the highest pressure of 58 GPa. The calculations of densities and diffusion parameters at the various temperatures and pressures agree well with first-principles calculations. The results indicate the model's validity for the physical description of liquid iron at extreme conditions.

Place, publisher, year, edition, pages
2006. Vol. 73, no 22
Keyword [en]
earths core conditions, finnis-sinclair potentials, centered-cubic phase, inner-core, mechanical-properties, static compression, transition-metals, hugoniot data, simulation, alloys
URN: urn:nbn:se:kth:diva-15802DOI: 10.1103/PhysRevB.73.224113ISI: 000238696300028ScopusID: 2-s2.0-33745643162OAI: diva2:333844
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Belonoshko, Anatoly B.Ahuja, Rajeev
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