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dc.contributor.authorHernández, Eduardo R.-
dc.contributor.authorAlfè, D.-
dc.contributor.authorBrodholt, J.-
dc.identifierdoi: 10.1016/j.epsl.2013.01.005-
dc.identifierissn: 0012-821X-
dc.identifier.citationEarth and Planetary Sciences Letters 364: 37-43 (2013)-
dc.description.abstractWe have used first principles methods to calculate the partitioning of water between perovskite and ringwoodite under lower mantle and Fe-free conditions. We find that incorporation of water into ringwoodite is more favourable than into perovskite by about 0.25. eV per formula unit, or about 24. kJ/mol. This translates to a ringwoodite to perovskite partition coefficient of between 10 and 13, depending on temperature. These values are in good agreement with the partitioning experiments of Inoue et al. (2010) on Fe-bearing samples, where they find a partition coefficient of about 15. We also find that water incorporates into perovskite more readily than into periclase (also under Fe-free conditions), and we predict a perovskite to periclase partition coefficient of 90 at 24. GPa and 1500. K. We conclude, therefore, that the lower-mantle is able to contain substantial amounts of water, perhaps as much as 1000. ppm. © 2013 Elsevier B.V.-
dc.description.sponsorshipE.R.H. thanks the Leverhulme Trust for the concession of a Leverhulme Visiting Professorship to UCL, during which this work was carried out, and the Spanish Ministry of Science and Innovation, for funding this research through Grant FIS2009-12721-C04-03. -
dc.subjectWater in mantle minerals-
dc.subjectPartition coefficient-
dc.subjectFirst principles simulation-
dc.titleThe incorporation of water into lower-mantle perovskites: A first-principles study-
dc.description.versionPeer Reviewed-
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