First principles calculation of a high-pressure hydrous phase, δ-AlOOH

Details First principles calculation of a high-pressure hydrous phase, δ-AlOOH First principles calculation of a high-pressure hydrous phase, δ-AlOOH

Oct 2002

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2002georl..29s..15t&link_type=abstract

Geophysical Research Letters, Volume 29, Issue 19, pp. 15-1, CiteID 1909, DOI 10.1029/2002GL015417

Physics

16

Geochemistry: Composition Of The Mantle, Mineralogy, Petrology, And Mineral Physics: Crystal Chemistry, Mineral Physics: High-Pressure Behavior, Mineral Physics: Equations Of State, Mineral Physics: Electrical Properties

Scientific paper

Using a first principles method, we have investigated the crystal structure of a high-pressure phase of AlOOH (δ-AlOOH). It is an important substance in subducting sedimentary rocks, and could possibly serve as a water reservoir in the Earth's lower mantle. Three types of stable structure were obtained with various hydrogen positions. Two of them have an asymmetric hydrogen bond and the other a symmetric one. The asymmetric hydrogen bond of the low-pressure phase transforms to the symmetrized one under high pressure. The symmetrized phase has a much larger bulk modulus than the asymmetrized phases. The optimized structures and their respective bulk moduli obtained from our calculation indicate that the subtle change of hydrogen position causes a significant effect on the hydrogen bonding nature and elastic properties of δ-AlOOH.

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