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Tsuchiya et al. 2002
Tsuchiya, J., Tsuchiya, T., Tsuneyuki, S. and Yamanaka, T. (2002). First principles calculation of a high-pressure hydrous phase, d-AlOOH. Geophysical Research Letters 29: doi: 10.1029/2002GL015417. issn: 0094-8276.

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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Abstract

Keywords
Geochemistry, Composition of the mantle, Mineralogy and Petrology, Crystal chemistry, Mineral Physics, High-pressure behavior, Mineral Physics, Equations of state, Mineral Physics, Electrical properties
Journal
Geophysical Research Letters
http://www.agu.org/journals/gl/
Publisher
American Geophysical Union
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