Hydrogen-Bond Symmetrization of \delta-AlOOH

Duan Kang; Ye-Xin Feng; Ying Yuan; Qi-Jun Ye; Feng Zhu; Hao-Yan Huo; Xin-Zheng Li; Xiang Wu

doi:10.1088/0256-307X/34/10/108301

Hydrogen-Bond Symmetrization of $\delta$ -AlOOH

¹Key Laboratory of Orogenic Belts and Crustal Evolution (Ministry of Education), School of Earth and Space Sciences, Peking University, Beijing 100871
²School of Physics and Electronics, Hunan University, Changsha 410081
³School of Physics and Collaborative Innovation Center of Quantum Matter, Peking University, Beijing 100871
⁴State Key Laboratory of Geological Processes and Mineral Resources, China University of Geosciences, Wuhan 430074

Funds: Supported by the National Natural Science Foundation of China under Grant Nos U1232204, 41473056, 11422431 and 11634001, the National Key Research and Development Program of China under Grant No 2016YFA0300901, and the National Basic Research Program of China under Grant No 2013CB934600.

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Received Date: June 11, 2017

Published Date: September 30, 2017

Abstract

Abstract

The $\delta$ -AlOOH can transport water into the deep mantle along cold subducting slab geotherm. We investigate the hydrogen-bond symmetrization behavior of $\delta$ -AlOOH under the relevant pressure-temperature condition of the lower mantle using ab initio molecular dynamics (MD). The static symmetrization pressure of 30.0 GPa can be reduced to 17.0 GPa at 300 K by finite-temperature ( $T$ ) statistics, closer to the experimental observation of $\sim$ 10.0 GPa. The symmetrization pressure obtained by MD simulation is related to $T$ by $P\,({\rm GPa})=13.9\,({\rm GPa})+0.01\,({\rm GPa/K})\times T\,({\rm K})$ . We conclude that $\delta$ -AlOOH in the lower mantle exists with symmetric hydrogen bond from its birthplace, or someplace slightly deeper, to the core-mantle boundary (CMB) along cold subducting slab geotherm. The bulk modulus decreases with $T$ and increases anomalously upon symmetrization: $K_{0}\,({\rm GPa})=181\,({\rm GPa})-0.013\,({\rm GPa/K})\times T\,({\rm K})$ for $\delta$ -AlOOH with asymmetric hydrogen bond, and $K_{0}\,({\rm GPa})=216\,({\rm GPa})-0.013\,({\rm GPa/K})\times T\,({\rm K})$ for $\delta$ -AlOOH with symmetric hydrogen bond. Our results provide an important insight into the existent form and properties of $\delta$ -AlOOH in the lower mantle.

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Hydrogen-Bond Symmetrization of $\delta$ -AlOOH