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Author:

Liu, Lei (Liu, Lei.) | Lv, Chaojia (Lv, Chaojia.) | Zhuang, Chunqiang (Zhuang, Chunqiang.) (Scholars:庄春强) | Yi, Li (Yi, Li.) | Liu, Hong (Liu, Hong.) | Dui, Jianguo (Dui, Jianguo.)

Indexed by:

Scopus SCIE

Abstract:

Differential stresses are expected to influence the properties of minerals. The structural and Raman vibrational properties of calcite under hydrostatic and differential stresses were studied using a first-principles method based on density functional theory. Our results show that the density of calcite increases or decreases under different differential stress, relative to its value under hydrostatic pressure. The calculated effects of differential stress on bond lengths are nominal. As pressure increases, the frequencies of all Raman modes increase, with their pressure derivatives slightly depending on the differential stress. The state of stress influences the Raman modes by shifting their frequencies to either higher or lower values relative to the corresponding hydrostatic results. In particular, the largest and smallest frequency shifts were predicted for E-g-156 and A(1g)-1086 modes, respectively, when the additional stress was applied along the a-axis. Visualization of atomic motions associated with Raman modes suggests that the differential stress-induced shifts in Raman frequencies are controlled by out-of-plane vibrations of atoms. The stress estimated on the basis of the experimentally measured shift of the Raman frequency of calcite sample gathered from the Wuchuan earthquake fault by applying our calculated dv(iota),/dP value of A(1g)-1085 mode is 785 MPa, which appears to be comparable to the stress inferred at the Wuchuan earthquake focus. Thus, the first-principles simulations and Raman spectroscopy experiments together may help us in elucidating the state of stress in the Earth's interior.

Keyword:

first-principles calcite Differential stress Raman vibrational properties structure

Author Community:

  • [ 1 ] [Liu, Lei]China Earthquake Adm, Inst Earthquake Sci, Key Lab Earthquake Predict, 63 Fuxing Rd, Beijing, Peoples R China
  • [ 2 ] [Lv, Chaojia]China Earthquake Adm, Inst Earthquake Sci, Key Lab Earthquake Predict, 63 Fuxing Rd, Beijing, Peoples R China
  • [ 3 ] [Yi, Li]China Earthquake Adm, Inst Earthquake Sci, Key Lab Earthquake Predict, 63 Fuxing Rd, Beijing, Peoples R China
  • [ 4 ] [Liu, Hong]China Earthquake Adm, Inst Earthquake Sci, Key Lab Earthquake Predict, 63 Fuxing Rd, Beijing, Peoples R China
  • [ 5 ] [Dui, Jianguo]China Earthquake Adm, Inst Earthquake Sci, Key Lab Earthquake Predict, 63 Fuxing Rd, Beijing, Peoples R China
  • [ 6 ] [Zhuang, Chunqiang]Beijing Univ Technol, Inst Microstruct & Properties Adv Mat, 100 Pingleyuan, Beijing 100124, Peoples R China

Reprint Author's Address:

  • [Liu, Lei]China Earthquake Adm, Inst Earthquake Sci, Key Lab Earthquake Predict, 63 Fuxing Rd, Beijing, Peoples R China

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Source :

AMERICAN MINERALOGIST

ISSN: 0003-004X

Year: 2016

Issue: 7-8

Volume: 101

Page: 1892-1897

3 . 1 0 0

JCR@2022

ESI Discipline: GEOSCIENCES;

ESI HC Threshold:182

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count: 7

SCOPUS Cited Count: 8

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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