Hydrogen-Bond Symmetrization of $\delta$-AlOOH
Duan Kang1 , Ye-Xin Feng2 , Ying Yuan3 , Qi-Jun Ye3 , Feng Zhu1 , Hao-Yan Huo3 , Xin-Zheng Li3** , Xiang Wu4**
1 Key Laboratory of Orogenic Belts and Crustal Evolution (Ministry of Education), School of Earth and Space Sciences, Peking University, Beijing 1008712 School of Physics and Electronics, Hunan University, Changsha 4100813 School of Physics and Collaborative Innovation Center of Quantum Matter, Peking University, Beijing 1008714 State Key Laboratory of Geological Processes and Mineral Resources, China University of Geosciences, Wuhan 430074
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.
收稿日期: 2017-06-12
出版日期: 2017-09-27
:
83.10.Rs
(Computer simulation of molecular and particle dynamics)
83.10.Tv
(Structural and phase changes)
64.30.Jk
(Equations of state of nonmetals)
引用本文:
. [J]. 中国物理快报, 2017, 34(10): 108301-.
链接本文:
https://cpl.iphy.ac.cn/CN/10.1088/0256-307X/34/10/108301
或
https://cpl.iphy.ac.cn/CN/Y2017/V34/I10/108301
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2017, Vol. 34 
