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Dynamical stability of body center cubic iron at the Earth's core conditions
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
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2010 (English)In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 107, no 22, 9962-9964 p.Article in journal (Refereed) Published
Abstract [en]

Here, using self-consistent ab initio lattice dynamical calculations that go beyond the quasiharmonic approximation, we show that the high-pressure high-temperature bcc-Fe phase is dynamically stable. In this treatment the temperature-dependent phonon spectra are derived by exciting all the lattice vibrations, in which the phonon-phonon interactions are considered. The high-pressure and high-temperature bcc-Fe phase shows standard bcc-type phonon dispersion curves except for the transverse branch, which is overdamped along the high symmetry direction Gamma-N, at temperatures below 4,500 K. When lowering the temperature down to a critical value T-C, the lattice instability of the bcc structure is reached. The pressure dependence of this critical temperature is studied at conditions relevant for the Earth's core.

Place, publisher, year, edition, pages
2010. Vol. 107, no 22, 9962-9964 p.
Keyword [en]
ab initio, anharmonic lattice dynamics, high pressure and high temperature, inner core
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-136067DOI: 10.1073/pnas.1004076107ISI: 000278246000012OAI: oai:DiVA.org:uu-136067DiVA: diva2:376137
Available from: 2010-12-10 Created: 2010-12-09 Last updated: 2017-12-11Bibliographically approved

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Luo, WeiJohansson, BörjeEriksson, OlleSouvatzis, PetrosAhuja, Rajeev

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