Direct observation of symmetrization of hydrogen bond in δ-AlOOH under mantle conditions using neutron diffraction

Sano-Furukawa, Asami; Hattori, Takanori; Komatsu, Kazuki; Kagi, Hiroyuki; Nagai, Takaya; Molaison, Jamie J.; dos Santos, António M.; Tulk, Christopher A.

doi:10.1038/s41598-018-33598-2

Title: Direct observation of symmetrization of hydrogen bond in δ-AlOOH under mantle conditions using neutron diffraction

Journal Article · 18 October 2018 · Scientific Reports

DOI: https://doi.org/10.1038/s41598-018-33598-2 · OSTI ID:1624430

Sano-Furukawa, Asami ^[1]; Hattori, Takanori ^[2]; Komatsu, Kazuki ^[3]; Kagi, Hiroyuki ^[3]; Nagai, Takaya ^[4];

^[5]; dos Santos, António M. ^[5]; Tulk, Christopher A. ^[5]

Japan Aerospace Exploration Agency, Ibaraki (Japan). J-PARC Center; DOE/OSTI
Japan Aerospace Exploration Agency, Ibaraki (Japan). J-PARC Center
Univ. of Tokyo (Japan). Graduate School of Science. Geochemical Research Center
Hakkaido Univ., Sappro (Japan). Faculty of Science. Dept. of Earth and Planetary Sciences
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Neutron Scattering Division

At ambient pressure, the hydrogen bond in materials such as ice, hydrates, and hydrous minerals that compose the Earth and icy planets generally takes an asymmetric O-H···O confguration. Pressure signifcantly afects this confguration, and it is predicted to become symmetric, such that the hydrogen is centered between the two oxygen atoms at high pressure. Changes of physical properties of minerals relevant to this symmetrization have been found; however, the atomic confguration around this symmetrization has remained elusive so far. Here we observed the pressure response of the hydrogen bonds in the aluminous hydrous minerals δ-AlOOH and δ-AlOOD by means of a neutron difraction experiment. We fnd that the transition from P21nm to Pnnm at 9.0GPa, accompanied by a change in the axial ratios of δ-AlOOH, corresponds to the disorder of hydrogen bond between two equivalent sites across the center of the O···O line. Symmetrization of the hydrogen bond is observed at 18.1GPa, which is considerably higher than the disorder pressure. Moreover, there is a signifcant isotope efect on hydrogen bond geometry and transition pressure. This study indicates that disorder of the hydrogen bond as a precursor of symmetrization may also play an important role in determining the physical properties of minerals such as bulk modulus and seismic wave velocities in the Earth’s mantle.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1624430

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Journal Issue: 1 Vol. 8; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Ab initio studies on the structural and dynamical properties of ice Lee, Changyol; Vanderbilt, David; Laasonen, Kari Physical Review B, Vol. 47, Issue 9 https://doi.org/10.1103/PhysRevB.47.4863	journal	March 1993
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Neutron diffraction study of -AlOOD at high pressure and its implication for symmetrization of the hydrogen bond Sano-Furukawa, A.; Komatsu, K.; Vanpeteghem, C. B. American Mineralogist, Vol. 93, Issue 10 https://doi.org/10.2138/am.2008.2849	journal	October 2008
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Stability field of phase Egg, AlSiO₃OH at high pressure and high temperature: possible water reservoir in mantle transition zone Fukuyama, Ko; Ohtani, Eiji; Shibazaki, Yuki Journal of Mineralogical and Petrological Sciences, Vol. 112, Issue 1 https://doi.org/10.2465/jmps.160719e	journal	January 2017

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XAS studies of pressure-induced structural and electronic transformations in α -FeOOH Trcera, N.; Layek, S.; Shulman, M. Journal of Physics: Condensed Matter, Vol. 31, Issue 32 https://doi.org/10.1088/1361-648x/ab1db1	journal	May 2019

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