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

作     者：刘雷 吕超甲 庄春强 易丽 刘红 杜建国 

作者机构：Key Laboratory of Earthquake Prediction Institute of Earthquake ScienceChina Earthquake Administration Institute of Microstructure and Properties of Advanced Materials Beijing University of Technology 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2015年第24卷第12期

页      面：517-525页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 0702[理学-物理学] 

基　　金：Project supported by the Key Laboratory of Earthquake Prediction Institute of Earthquake Science China Earthquake Administration(CEA)(Grant No.2012IES010201) the National Natural Science Foundation of China(Grant Nos.41174071 and 41373060) 

主　　题：structural properties Raman mode quartz first principles 

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 *** models of the quartz modes are identified by visualizing the associated atomic motions. Raman vibrations are mainly controlled by the deformation of the Si O4-4tetrahedron 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 *** pressure derivatives（dνi/d P） 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.