Crystal structure and elasticity of Al-bearing phase H under high pressure

Crystal structure and elasticity of Al-bearing phase H under high pressure

Al has significant effect on properties of minerals. We reported crystal structure and elasticity of phase H, an important potential water reservoir in the mantle, which contains different Al using first principles simulations for understanding the effect of Al on the phase H. The crystal and elasti...

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Main Authors: Guiping Liu, Lei Liu, Longxing Yang, Li Yi, Ying Li, Hong Liu, Yang Gao, Chunqiang Zhuang, Shuchen Li
Format: Article
Language:English
Published: AIP Publishing LLC 2018-05-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/1.5030375
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spelling doaj-0134ba2277294bf4b0876c3103392d952020-11-25T01:15:18ZengAIP Publishing LLCAIP Advances2158-32262018-05-0185055219055219-1110.1063/1.5030375062805ADVCrystal structure and elasticity of Al-bearing phase H under high pressureGuiping Liu0Lei Liu1Longxing Yang2Li Yi3Ying Li4Hong Liu5Yang Gao6Chunqiang Zhuang7Shuchen Li8Key Laboratory of Earthquake Forecasting, Institute of Earthquake Forecasting, China Earthquake Administration, Beijing 100036, ChinaKey Laboratory of Earthquake Forecasting, Institute of Earthquake Forecasting, China Earthquake Administration, Beijing 100036, ChinaKey Laboratory of Earthquake Forecasting, Institute of Earthquake Forecasting, China Earthquake Administration, Beijing 100036, ChinaKey Laboratory of Earthquake Forecasting, Institute of Earthquake Forecasting, China Earthquake Administration, Beijing 100036, ChinaKey Laboratory of Earthquake Forecasting, Institute of Earthquake Forecasting, China Earthquake Administration, Beijing 100036, ChinaKey Laboratory of Earthquake Forecasting, Institute of Earthquake Forecasting, China Earthquake Administration, Beijing 100036, ChinaDepartment of Mechanical Engineering, Texas Tech University, Lubbock, TX 79409, USAInstitute of Microstructure and Properties of Advanced Materials, Beijing University of Technology, Beijing 100124, ChinaKey Laboratory of Earthquake Forecasting, Institute of Earthquake Forecasting, China Earthquake Administration, Beijing 100036, ChinaAl has significant effect on properties of minerals. We reported crystal structure and elasticity of phase H, an important potential water reservoir in the mantle, which contains different Al using first principles simulations for understanding the effect of Al on the phase H. The crystal and elastic properties of Al end-member phase H (Al2O4H2) are very different from Mg end-member (MgSiO4H2) phase H and two aluminous phase H (Mg0.875Si0.875Al0.25O4H2 (12.5at%Al) and Mg0.75Si0.75Al0.5O4H2 (25at% Al)). However differences between Mg end-member phase H and aluminous phase H are slight except for the O-H bond length and octahedron volume. Al located at different crystal positions (original Mg or Si position) of aluminous phase H has different AlO6 octahedral volumes. For three Al-bearing phase H, bulk modulus (K), shear modulus (G), compressional wave velocity (Vp) and shear wave velocity (Vs) increase with increasing Al content. Under high pressure, density of phase H increases with increasing Al content. The Al content affects the symmetry of the phase H and then affects the density and elastic constants of phase H. The total ground energy of phase H also increases with increasing Al content. So an energy barrier for the formation of solid solution of phase H with δ-phase AlOOH is expected. However, if the phase H with δ-phase AlOOH solid solution does exit in the mantle, it may become an important component of the mantle or leads to a low velocity layer at the mantle.http://dx.doi.org/10.1063/1.5030375
collection DOAJ
language English
format Article
sources DOAJ
author Guiping Liu
Lei Liu
Longxing Yang
Li Yi
Ying Li
Hong Liu
Yang Gao
Chunqiang Zhuang
Shuchen Li
spellingShingle Guiping Liu
Lei Liu
Longxing Yang
Li Yi
Ying Li
Hong Liu
Yang Gao
Chunqiang Zhuang
Shuchen Li
Crystal structure and elasticity of Al-bearing phase H under high pressure
AIP Advances
author_facet Guiping Liu
Lei Liu
Longxing Yang
Li Yi
Ying Li
Hong Liu
Yang Gao
Chunqiang Zhuang
Shuchen Li
author_sort Guiping Liu
title Crystal structure and elasticity of Al-bearing phase H under high pressure
title_short Crystal structure and elasticity of Al-bearing phase H under high pressure
title_full Crystal structure and elasticity of Al-bearing phase H under high pressure
title_fullStr Crystal structure and elasticity of Al-bearing phase H under high pressure
title_full_unstemmed Crystal structure and elasticity of Al-bearing phase H under high pressure
title_sort crystal structure and elasticity of al-bearing phase h under high pressure
publisher AIP Publishing LLC
series AIP Advances
issn 2158-3226
publishDate 2018-05-01
description Al has significant effect on properties of minerals. We reported crystal structure and elasticity of phase H, an important potential water reservoir in the mantle, which contains different Al using first principles simulations for understanding the effect of Al on the phase H. The crystal and elastic properties of Al end-member phase H (Al2O4H2) are very different from Mg end-member (MgSiO4H2) phase H and two aluminous phase H (Mg0.875Si0.875Al0.25O4H2 (12.5at%Al) and Mg0.75Si0.75Al0.5O4H2 (25at% Al)). However differences between Mg end-member phase H and aluminous phase H are slight except for the O-H bond length and octahedron volume. Al located at different crystal positions (original Mg or Si position) of aluminous phase H has different AlO6 octahedral volumes. For three Al-bearing phase H, bulk modulus (K), shear modulus (G), compressional wave velocity (Vp) and shear wave velocity (Vs) increase with increasing Al content. Under high pressure, density of phase H increases with increasing Al content. The Al content affects the symmetry of the phase H and then affects the density and elastic constants of phase H. The total ground energy of phase H also increases with increasing Al content. So an energy barrier for the formation of solid solution of phase H with δ-phase AlOOH is expected. However, if the phase H with δ-phase AlOOH solid solution does exit in the mantle, it may become an important component of the mantle or leads to a low velocity layer at the mantle.
url http://dx.doi.org/10.1063/1.5030375
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