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Stability of the MgCO3 structures under lower mantle conditions
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory.ORCID iD: 0000-0001-7531-3210
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
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2005 (English)In: American Mineralogist, ISSN 0003-004X, Vol. 90, no 06-maj, 1008-1011 p.Article in journal (Refereed) Published
Abstract [en]

The presence of carbon in the Earth makes the search for high-pressure carbon-containing phases essential for our understanding of mineral compositions of the Earth's mantle. In a recent study Isshiki et al. (2004) demonstrated that magnesite transforms into a new phase at lower mantle pressures. However, the structure of the emerging phase remained unknown. Here we show, by means of first principles calculations, that MgCO3 magnesite can transform into a pyroxene structure at 113 GPa, which further transforms into a CaTiO3-type structure at about 200 GPa.

Place, publisher, year, edition, pages
2005. Vol. 90, no 06-maj, 1008-1011 p.
Keyword [en]
total-energy calculations, augmented-wave method, high-pressure, carbon-dioxide, 1st principles, basis-set, magnesite, temperatures, dynamics, phases
URN: urn:nbn:se:kth:diva-14772DOI: 10.2138/am.2005.1685ISI: 000229305300024ScopusID: 2-s2.0-20444470176OAI: diva2:332813
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Belonoshko, Anatoly B.Ahuja, RajeevJohansson, Börje
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