Equation of state for ε-iron at high pressures and temperatures

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dc.contributor.authorBelonoshko, A.B.
dc.date.accessioned2012-04-08T16:38:07Z
dc.date.available2012-04-08T16:38:07Z
dc.date.issued2010
dc.description.abstractComputations were performed using the facilities at the Swedish National Infrastructure for Computing (SNIC). Financial support from the Swedish Research Council (VR) is gratefully acknowledged.uk_UA
dc.identifier.citationThe equation of state for hexagonal close packed (hcp or ε) 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.uk_UA
dc.identifier.issn1607-324X
dc.identifier.otherPACS: 61.66.Bi, 62.50.+p, 64.30.+t, 71.15.Pd
dc.identifier.urihttps://nasplib.isofts.kiev.ua/handle/123456789/32102
dc.language.isoenuk_UA
dc.publisherІнститут фізики конденсованих систем НАН Україниuk_UA
dc.relation.ispartofCondensed Matter Physics
dc.statuspublished earlieruk_UA
dc.titleEquation of state for ε-iron at high pressures and temperaturesuk_UA
dc.title.alternativeEquation of state for ε-iron at high pressures and temperatures / A.B. Belonoshko // Condensed Matter Physics. — 2010. — Т. 13, № 2. — С. 23605: 1-11. — Бібліогр.: 43 назв. — англ.uk_UA
dc.typeArticleuk_UA

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Condensed Matter Physics, 2010, № 2