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Equation of state for epsilon-iron at high pressures and temperatures
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
2010 (English)In: Condensed Matter Physics, ISSN 1607-324X, E-ISSN 2224-9079, Vol. 13, no 2, 23605-23615 p.Article in journal (Refereed) Published
Abstract [en]

The equation of state for hexagonal close packed (hcp or ∈) phase of Fe at high pressure is created by employing molecular dynamics (MD) simulations in conjunction with the embedded atom method based on the full potential linear muffin tin orbital (FPLMTO) method. Comparison between the existing experimental data and our calculations suggests that the obtained equation of state can be reliably used for calculating iron volumetric properties under conditions appropriate for the Earth's core. We demonstrate that some experimental data on iron might be subjected to a systematic error. I suggest a model which describes the temperature dependence of the volume better than the Mie-Grüneisen equation.

Place, publisher, year, edition, pages
2010. Vol. 13, no 2, 23605-23615 p.
Keyword [en]
iron, equation of state, molecular dynamics, high pressure
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-27552ISI: 000278348800011Scopus ID: 2-s2.0-77954357283OAI: oai:DiVA.org:kth-27552DiVA: diva2:378769
Funder
Swedish Research Council
Note

QC 20101216

Available from: 2010-12-16 Created: 2010-12-13 Last updated: 2017-12-11Bibliographically approved

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Belonoshko, Anatoly B.

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