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Título: | The incorporation of water into lower-mantle perovskites: A first-principles study |
Autor: | Hernández, Eduardo R. CSIC ORCID; Alfè, D.; Brodholt, J. | Palabras clave: | Water in mantle minerals Partition coefficient First principles simulation |
Fecha de publicación: | 2013 | Editor: | Elsevier | Citación: | Earth and Planetary Sciences Letters 364: 37-43 (2013) | Resumen: | We 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. | URI: | http://hdl.handle.net/10261/95636 | DOI: | 10.1016/j.epsl.2013.01.005 | Identificadores: | doi: 10.1016/j.epsl.2013.01.005 issn: 0012-821X |
Aparece en las colecciones: | (ICMM) Artículos |
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