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Stability of the body-centered-tetragonal phase of Fe at high pressure: Ground-state energies, phonon spectra, and molecular dynamics simulations
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. (Condensed Matter Theory Group)
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. (Condensed Matter Theory Group)
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. (Condensed Matter Theory Group)
2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 74, no 21, 214102- p.Article in journal (Refereed) Published
Abstract [en]

It is well established that at a pressure of several megabars and low temperature Fe is stable in the hexagonal-close-packed (hcp) phase. However, there are indications that on heating a high-pressure hcp phase of Fe transforms to a less dense (open structure) phase. Two phases have been suggested as candidates for these high-temperature stable phases: namely, body-centered-cubic and body-centered-tetragonal (bct) phases. We performed first-principles molecular dynamics and phonon analysis of the bct Fe phase and demonstrated its dynamical instability. This allows us to dismiss the existence of the bct Fe phase under the high-pressure high-temperature conditions of the Earth's inner core.

Place, publisher, year, edition, pages
2006. Vol. 74, no 21, 214102- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-146646DOI: 10.1103/PhysRevB.74.214102ISI: 000243195500024OAI: oai:DiVA.org:uu-146646DiVA: diva2:399166
Available from: 2011-02-21 Created: 2011-02-18 Last updated: 2017-12-11Bibliographically approved

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Skorodumova, Natalia V.Johansson, Börje

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