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Publication Detail
The incorporation of water into lower-mantle perovskites: A first-principles study
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Journal Article
  • Authors:
    Hernández ER, Alfè D, Brodholt J
  • Publication date:
  • Pagination:
    37, 43
  • Journal:
    Earth and Planetary Science Letters
  • Volume:
  • Print ISSN:
  • PII:
  • Language:
  • Keywords:
    First principles simulation, Partition coefficient, Water in mantle minerals
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.
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