1. Hydrogen-Bond Symmetrization of δ -AlOOH
- Author
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Yexin Feng, Xin-Zheng Li, Feng Zhu, Xiang Wu, Ying Yuan, Haoyan Huo, Duan Kang, and Qi-Jun Ye
- Subjects
Bulk modulus ,Materials science ,010504 meteorology & atmospheric sciences ,Hydrogen bond ,General Physics and Astronomy ,Thermodynamics ,010502 geochemistry & geophysics ,01 natural sciences ,Mantle (geology) ,Ab initio molecular dynamics ,Slab ,Symmetrization ,Symmetric hydrogen bond ,Geothermal gradient ,0105 earth and related environmental sciences - Abstract
The ?-AlOOH can transport water into the deep mantle along cold subducting slab geotherm. We investigate the hydrogen-bond symmetrization behavior of ?-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 ~10.0 GPa. The symmetrization pressure obtained by MD simulation is related to T by P (GPa) + 13.9 (GPa) = 0.01 (GPa/K) × T (K). We conclude that ?-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: for ?-AlOOH with asymmetric hydrogen bond, and for ?-AlOOH with symmetric hydrogen bond. Our results provide an important insight into the existent form and properties of ?-AlOOH in the lower mantle.
- Published
- 2017
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