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Quenching of bcc-Fe from high to room temperature at high-pressure conditions: a molecular dynamics simulation
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
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2009 (English)In: New Journal of Physics, ISSN 1367-2630, E-ISSN 1367-2630, Vol. 11Article in journal (Refereed) Published
Abstract [en]

The new high-temperature (T), high-pressure (P), body-centered cubic (bcc) phase of iron has probably already been synthesized in recent diamond anvil cell (DAC) experiments (Mikhaylushkin et al 2007 Phys. Rev. Lett. 99 165505). These DAC experiments on iron revealed that the high-PT phase on quenching transforms into a mixture of close-packed phases. Our molecular dynamics simulation and structural analysis allow us to provide a probable interpretation of the experiments. We show that quenching of the high-PT bcc phase simulated with the embedded-atom model also leads to the formation of the mixture of close-packed phases. Therefore, the assumption of the stability of the high-PT bcc iron phase is consistent with experimental observation.

Place, publisher, year, edition, pages
2009. Vol. 11
Keyword [en]
earths inner-core, centered-cubic phase, x-ray-diffraction, in-situ, iron, anisotropy
Identifiers
URN: urn:nbn:se:kth:diva-18805DOI: 10.1088/1367-2630/11/9/093039ISI: 000270277200005Scopus ID: 2-s2.0-70350131728OAI: oai:DiVA.org:kth-18805DiVA: diva2:336852
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Belonoshko, Anatoly B.

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