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Título

The incorporation of water into lower-mantle perovskites: A first-principles study

Autor Hernández, Eduardo R. ; Alfè, D.; Brodholt, J.
Palabras clave Water in mantle minerals
Partition coefficient
First principles simulation
Fecha de publicación 2013
EditorElsevier
Citación Earth and Planetary Sciences Letters 364: 37-43 (2013)
ResumenWe 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
DOI10.1016/j.epsl.2013.01.005
Identificadoresdoi: 10.1016/j.epsl.2013.01.005
issn: 0012-821X
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