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Author:

Liu Lei (Liu Lei.) | Lv Chao-Jia (Lv Chao-Jia.) | Zhuang Chun-Qiang (Zhuang Chun-Qiang.) (Scholars:庄春强) | Yi Li (Yi Li.) | Liu Hong (Liu Hong.) | Du Jian-Guo (Du Jian-Guo.)

Indexed by:

EI Scopus SCIE CSCD

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 SiO44- 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 SiO44- 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 (d nu(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.

Keyword:

Raman mode first principles quartz structural properties

Author Community:

  • [ 1 ] [Liu Lei]China Earthquake Adm, Inst Earthquake Sci, Key Lab Earthquake Predict, Beijing 100036, Peoples R China
  • [ 2 ] [Lv Chao-Jia]China Earthquake Adm, Inst Earthquake Sci, Key Lab Earthquake Predict, Beijing 100036, Peoples R China
  • [ 3 ] [Yi Li]China Earthquake Adm, Inst Earthquake Sci, Key Lab Earthquake Predict, Beijing 100036, Peoples R China
  • [ 4 ] [Liu Hong]China Earthquake Adm, Inst Earthquake Sci, Key Lab Earthquake Predict, Beijing 100036, Peoples R China
  • [ 5 ] [Du Jian-Guo]China Earthquake Adm, Inst Earthquake Sci, Key Lab Earthquake Predict, Beijing 100036, Peoples R China
  • [ 6 ] [Zhuang Chun-Qiang]Beijing Univ Technol, Inst Microstruct & Properties Adv Mat, Beijing 100124, Peoples R China

Reprint Author's Address:

  • [Liu Lei]China Earthquake Adm, Inst Earthquake Sci, Key Lab Earthquake Predict, Beijing 100036, Peoples R China

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Source :

CHINESE PHYSICS B

ISSN: 1674-1056

Year: 2015

Issue: 12

Volume: 24

1 . 7 0 0

JCR@2022

ESI Discipline: PHYSICS;

ESI HC Threshold:190

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 7

SCOPUS Cited Count: 7

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 5

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