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Ab initio calculations of the elastic properties of ferropericlase Mg1-xFexO (x <= 0.25)
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2007 (English)In: Physics of the Earth and Planetary Interiors, ISSN 0031-9201, E-ISSN 1872-7395, Vol. 164, no 3-4, 177-185 p.Article in journal (Refereed) Published
Abstract [en]

Ferropericlase Mg1-xFexO is believed to be the second most abundant mineral in the Earth's mantle. Therefore, the electronic and elastic properties of ferropericlase are important for the understanding of the Earth's interior. Ab initio total energy calculations have been performed for Fe concentrations x <= 0.25. The equation of state (EOS) clearly shows a volume expansion as a function of Fe concentration, consistent with experimental data. Magnetic moment calculations as a function of pressure show a high-spin to low-spin transition of Fe2+, and the theoretical transition pressure increases with iron composition. At ambient pressure, we have found that the shear constant C-44 reproduces well the experimental data as a function of Fe concentration. The MgO and Mg0.9Fe0.1O minerals show an increasing C-44 with pressure, whereas the Delta C-44/Delta P is slightly negative after 26GPa for Mg0.8Fe0.2O. The C-44 softening could be related to the transition from the cubic to a rhombohedrally distorted phase, recently found by experiment.

Place, publisher, year, edition, pages
2007. Vol. 164, no 3-4, 177-185 p.
Keyword [en]
ferropericlase, elasticity, pressure, earths lower mantle, total-energy calculations, augmented-wave method, v-t equation, high-pressure, magnesiowustite (mg0.6fe0.4)o, phase-transformations, electronic-structure, molecular-dynamics, megabar pressures
URN: urn:nbn:se:kth:diva-17075DOI: 10.1016/j.pepi.2007.06.012ISI: 000250473900004ScopusID: 2-s2.0-34548691612OAI: diva2:335118
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Ahuja, Rajeev
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