First-principles prediction of a high-pressure hydrous phase of AlOOH

Jun Tsuchiya and Taku Tsuchiya
Phys. Rev. B 83, 054115 – Published 24 February 2011; Erratum Phys. Rev. B 83, 139903 (2011)

Abstract

We have predicted a high-pressure hydrous phase of AlOOH stabilizing at ∼170 GPa by first-principles density-functional calculations. The structure predicted has a cubic pyrite-type AlO2 framework with interstitial H atoms forming symmetric hydrogen bonds, whose symmetry is assigned to the space group Pa3¯ (No. 205). The predicted δ-AlOOH to the pyrite-type phase sequence is analogous to a recent theoretical and experimental discovery of high-pressure phase evolution in InOOH and invokes the high-pressure phase relationship in SiO2, but the transition pressure is much greater in AlOOH than in InOOH. Relative enthalpies also indicate that the dissociation of this phase into a CaIrO3-type phase of Al2O3 plus ice X finally occurs at a further pressure of 300 GPa. The present results suggest that AlOOH has an unexpectedly wide stability range in pressure compared to common hydrous materials.

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  • Received 28 September 2010

DOI:https://doi.org/10.1103/PhysRevB.83.054115

©2011 American Physical Society

Erratum

Authors & Affiliations

Jun Tsuchiya1,* and Taku Tsuchiya2

  • 1Senior Research Fellow Center, Ehime University, 2-5 Bunkyo-cho, Matsuyama, Ehime 790-8577 Japan
  • 2Geodynamics Research Center, Ehime University, 2-5 Bunkyo-cho, Matsuyama, Ehime 790-8577 Japan

  • *Author to whom all correspondence should be addressed: junt@sci.ehime-u.ac.jp

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Issue

Vol. 83, Iss. 5 — 1 February 2011

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