Structural, elastic, and vibrational properties of phase H: A first-principles simulation

doi:10.1088/1674-1056/26/6/067401

中国物理B ›› 2017, Vol. 26 ›› Issue (6): 67401-067401.doi: 10.1088/1674-1056/26/6/067401

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Structural, elastic, and vibrational properties of phase H: A first-principles simulation

Chao-Jia Lv(吕超甲), Lei Liu(刘雷), Yang Gao(高阳), Hong Liu(刘红), Li Yi(易丽), Chun-Qiang Zhuang(庄春强), Ying Li(李营), Jian-Guo Du(杜建国)

1 Key Laboratory of Earthquake Prediction, Institute of Earthquake Science, China Earthquake Administration, Beijing 100036, China;
2 National Key Laboratory of Shock Wave and Detonation Physics, Mianyang 621000, China;
3 Department of Mechanical Engineering, Texas Tech University, Lubbock 79409, USA;
4 Institute of Microstructure and Properties of Advanced Materials, Beijing University of Technology, Beijing 100124, China

收稿日期:2016-10-08 修回日期:2017-03-02 出版日期:2017-06-05 发布日期:2017-06-05
通讯作者: Lei Liu E-mail:liulei@cea-ies.ac.cn
基金资助:
Project supported by the Key Laboratory of Earthquake Prediction, Institute of Earthquake Science, China Earthquake Administration (CEA) (Grant Nos. 2016IES010104 and 2012ES0408) and the National Natural Science Foundation of China (Grant Nos. 41174071, 41273073, 41373060, and 41573121).

Structural, elastic, and vibrational properties of phase H: A first-principles simulation

Chao-Jia Lv(吕超甲)¹, Lei Liu(刘雷)^1,2, Yang Gao(高阳)³, Hong Liu(刘红)¹, Li Yi(易丽)¹, Chun-Qiang Zhuang(庄春强)⁴, Ying Li(李营)^1,2, ¹

1 Key Laboratory of Earthquake Prediction, Institute of Earthquake Science, China Earthquake Administration, Beijing 100036, China;
2 National Key Laboratory of Shock Wave and Detonation Physics, Mianyang 621000, China;
3 Department of Mechanical Engineering, Texas Tech University, Lubbock 79409, USA;
4 Institute of Microstructure and Properties of Advanced Materials, Beijing University of Technology, Beijing 100124, China

Received:2016-10-08 Revised:2017-03-02 Online:2017-06-05 Published:2017-06-05
Contact: Lei Liu E-mail:liulei@cea-ies.ac.cn
Supported by:
Project supported by the Key Laboratory of Earthquake Prediction, Institute of Earthquake Science, China Earthquake Administration (CEA) (Grant Nos. 2016IES010104 and 2012ES0408) and the National Natural Science Foundation of China (Grant Nos. 41174071, 41273073, 41373060, and 41573121).

摘要/Abstract

摘要： Phase H (MgSiO₄H₂), one of the dense hydrous magnesium silicates (DHMSs), is supposed to be vital to transporting water into the lower mantle. Here the crystal structure, elasticity and Raman vibrational properties of the two possible structures of phase H with Pm and P2/m symmetry under high pressures are evaluated by first-principles simulations. The cell parameters, elastic and Raman vibrational properties of the Pm symmetry become the same as the P2/m symmetry at~30 GPa. The symmetrization of hydrogen bonds of the Pm symmetry at~30 GPa results in this structural transformation from Pm to P2/m. Seismic wave velocities of phase H are calculated in a range from 0 GPa to 100 GPa and the results testify the existence and stability of phase H in the lower mantle. The azimuthal anisotropies for phase H are A_P0=14.7%, A_S0=21.2% (P2/m symmetry) and A_P0=16.4%, A_S0=27.1% (Pm symmetry) at 0 GPa, and increase to A_P30=17.9%, A_S30=40.0% (P2/m symmetry) and A_P30=19.2%, A_S30=37.8% (Pm symmetry) at 30 GPa. The maximum V_P direction for phase H is[101] and the minimum direction is[110]. The anisotropic results of seismic wave velocities imply that phase H might be a source of seismic anisotropy in the lower mantle. Furthermore, Raman vibrational modes are analyzed to figure out the effect of symmetrization of hydrogen bonds on Raman vibrational pattern and the dependence of Raman spectrum on pressure. Our results may lead to an in-depth understanding of the stability of phase H in the mantle.

关键词: phase H, elastic properties, Raman properties, first principles

Abstract: Phase H (MgSiO₄H₂), one of the dense hydrous magnesium silicates (DHMSs), is supposed to be vital to transporting water into the lower mantle. Here the crystal structure, elasticity and Raman vibrational properties of the two possible structures of phase H with Pm and P2/m symmetry under high pressures are evaluated by first-principles simulations. The cell parameters, elastic and Raman vibrational properties of the Pm symmetry become the same as the P2/m symmetry at~30 GPa. The symmetrization of hydrogen bonds of the Pm symmetry at~30 GPa results in this structural transformation from Pm to P2/m. Seismic wave velocities of phase H are calculated in a range from 0 GPa to 100 GPa and the results testify the existence and stability of phase H in the lower mantle. The azimuthal anisotropies for phase H are A_P0=14.7%, A_S0=21.2% (P2/m symmetry) and A_P0=16.4%, A_S0=27.1% (Pm symmetry) at 0 GPa, and increase to A_P30=17.9%, A_S30=40.0% (P2/m symmetry) and A_P30=19.2%, A_S30=37.8% (Pm symmetry) at 30 GPa. The maximum V_P direction for phase H is[101] and the minimum direction is[110]. The anisotropic results of seismic wave velocities imply that phase H might be a source of seismic anisotropy in the lower mantle. Furthermore, Raman vibrational modes are analyzed to figure out the effect of symmetrization of hydrogen bonds on Raman vibrational pattern and the dependence of Raman spectrum on pressure. Our results may lead to an in-depth understanding of the stability of phase H in the mantle.

Key words: phase H, elastic properties, Raman properties, first principles

中图分类号: (Raman and optical spectroscopy)

74.25.nd

62.50.-p (High-pressure effects in solids and liquids) 63.20.dk (First-principles theory)

吕超甲, 刘雷, 高阳, 刘红, 易丽, 庄春强, 李营, 杜建国. Structural, elastic, and vibrational properties of phase H: A first-principles simulation[J]. 中国物理B, 2017, 26(6): 67401-067401.

Chao-Jia Lv(吕超甲), Lei Liu(刘雷), Yang Gao(高阳), Hong Liu(刘红), Li Yi(易丽), Chun-Qiang Zhuang(庄春强), Ying Li(李营), . Structural, elastic, and vibrational properties of phase H: A first-principles simulation[J]. Chin. Phys. B, 2017, 26(6): 67401-067401.

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Structural, elastic, and vibrational properties of phase H: A first-principles simulation

Structural, elastic, and vibrational properties of phase H: A first-principles simulation

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