First-principles simulation of Raman spectra and structural properties of quartz up to 5 GPa

doi:10.1088/1674-1056/24/12/127401

中国物理B ›› 2015, Vol. 24 ›› Issue (12): 127401-127401.doi: 10.1088/1674-1056/24/12/127401

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

First-principles simulation of Raman spectra and structural properties of quartz up to 5 GPa

刘雷^a, 吕超甲^a, 庄春强^b, 易丽^a, 刘红^a, 杜建国^a

a Key Laboratory of Earthquake Prediction, Institute of Earthquake Science, China Earthquake Administration, Beijing 100036, China;
b Institute of Microstructure and Properties of Advanced Materials, Beijing University of Technology, Beijing 100124, China

收稿日期:2015-07-23 修回日期:2015-08-21 出版日期:2015-12-05 发布日期:2015-12-05
通讯作者: Liu Lei 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 No. 2012IES010201) and the National Natural Science Foundation of China (Grant Nos. 41174071 and 41373060).

First-principles simulation of Raman spectra and structural properties of quartz up to 5 GPa

Liu Lei (刘雷)^a, Lv Chao-Jia (吕超甲)^a, Zhuang Chun-Qiang (庄春强)^b, Yi Li (易丽)^a, Liu Hong (刘红)^a, Du Jian-Guo (杜建国)^a

a Key Laboratory of Earthquake Prediction, Institute of Earthquake Science, China Earthquake Administration, Beijing 100036, China;
b Institute of Microstructure and Properties of Advanced Materials, Beijing University of Technology, Beijing 100124, China

Received:2015-07-23 Revised:2015-08-21 Online:2015-12-05 Published:2015-12-05
Contact: Liu Lei 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 No. 2012IES010201) and the National Natural Science Foundation of China (Grant Nos. 41174071 and 41373060).

摘要/Abstract

摘要： The crystal structure and Raman spectra of quartz are calculated by using first-principles method in a pressure range from 0 to 5 GPa. The results show that the lattice constants (a, c, and V) decrease with increasing pressure and the a-axis is more compressible than the c axis. The Si-O bond distance decreases with increasing pressure, which is in contrast to experimental results reported by Hazen et al. [Hazen R M, Finger L W, Hemley R J and Mao H K 1989 Solid State Communications 725 507-511], and Glinnemann et al. [Glinnemann J, King H E Jr, Schulz H, Hahn T, La Placa S J and Dacol F 1992 Z. Kristallogr. 198 177-212]. The most striking changes are of inter-tetrahedral O-O distances and Si-O-Si angles. The volume of the SiO₄^4- tetrahedron decreased by 0.9% (from 0 to 5 GPa), which suggests that it is relatively rigid. Vibrational models of the quartz modes are identified by visualizing the associated atomic motions. Raman vibrations are mainly controlled by the deformation of the SiO₄^4- tetrahedron and the changes in the Si-O-Si bonds. Vibrational directions and intensities of atoms in all Raman modes just show little deviations when pressure increases from 0 to 5 GPa. The pressure derivatives (dv_i/dP) of the 12 Raman frequencies are obtained at 0 GPa-5 GPa. The calculated results show that first-principles methods can well describe the high-pressure structural properties and Raman spectra of quartz. The combination of first-principles simulations of the Raman frequencies of minerals and Raman spectroscopy experiments is a useful tool for exploring the stress conditions within the Earth.

关键词: structural properties, Raman mode, quartz, first principles

Abstract: The crystal structure and Raman spectra of quartz are calculated by using first-principles method in a pressure range from 0 to 5 GPa. The results show that the lattice constants (a, c, and V) decrease with increasing pressure and the a-axis is more compressible than the c axis. The Si-O bond distance decreases with increasing pressure, which is in contrast to experimental results reported by Hazen et al. [Hazen R M, Finger L W, Hemley R J and Mao H K 1989 Solid State Communications 725 507-511], and Glinnemann et al. [Glinnemann J, King H E Jr, Schulz H, Hahn T, La Placa S J and Dacol F 1992 Z. Kristallogr. 198 177-212]. The most striking changes are of inter-tetrahedral O-O distances and Si-O-Si angles. The volume of the SiO₄^4- tetrahedron decreased by 0.9% (from 0 to 5 GPa), which suggests that it is relatively rigid. Vibrational models of the quartz modes are identified by visualizing the associated atomic motions. Raman vibrations are mainly controlled by the deformation of the SiO₄^4- tetrahedron and the changes in the Si-O-Si bonds. Vibrational directions and intensities of atoms in all Raman modes just show little deviations when pressure increases from 0 to 5 GPa. The pressure derivatives (dv_i/dP) of the 12 Raman frequencies are obtained at 0 GPa-5 GPa. The calculated results show that first-principles methods can well describe the high-pressure structural properties and Raman spectra of quartz. The combination of first-principles simulations of the Raman frequencies of minerals and Raman spectroscopy experiments is a useful tool for exploring the stress conditions within the Earth.

Key words: structural properties, Raman mode, quartz, 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)

刘雷, 吕超甲, 庄春强, 易丽, 刘红, 杜建国. First-principles simulation of Raman spectra and structural properties of quartz up to 5 GPa[J]. 中国物理B, 2015, 24(12): 127401-127401.

Liu Lei (刘雷), Lv Chao-Jia (吕超甲), Zhuang Chun-Qiang (庄春强), Yi Li (易丽), Liu Hong (刘红), Du Jian-Guo (杜建国). First-principles simulation of Raman spectra and structural properties of quartz up to 5 GPa[J]. Chin. Phys. B, 2015, 24(12): 127401-127401.

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First-principles simulation of Raman spectra and structural properties of quartz up to 5 GPa

First-principles simulation of Raman spectra and structural properties of quartz up to 5 GPa

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