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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
materials science
Signature of small rings in the Raman spectra of normal and compressed amorphous silica: A combined classical and ab initio study
Physical Review B - Condensed Matter and Materials Physics, Volume 68, No. 18, Year 2003
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Description
We calculate the parallel (VV) and (VH) perpendicular polarized Raman spectra of amorphous silica. Model SiO2 glasses, uncompressed and compressed, were generated by a combination of classical and ab initio molecular-dynamics simulations and their dynamical matrices were computed within the framework of the density-functional theory. The Raman-scattering intensities were determined using the bond-polarizability model and a good agreement with experimental spectra was found. We confirm that the modes associated to the fourfold and threefold rings produce most of the Raman intensity of the D1 and D2 peaks, respectively, in the VV Raman spectra. Modifications of the Raman spectra upon compression are found to be in agreement with experimental data. We show that the modes associated to the fourfold rings still exist upon compression but do not produce a strong Raman intensity, whereas the ones associated to the threefold rings do. This result strongly suggests that the area under the D1 and D2 peaks is not directly proportional to the concentration of small rings in amorphous SiO2. © 2003 The American Physical Society.
Authors & Co-Authors
Rahmani, Abdelali H.
Morocco, Meknes
Université Moulay Ismaïl
Benoit, Magali
France, Montpellier
Laboratoire Charles Coulomb
Benoît, Claude
France, Paris
Cnrs Centre National de la Recherche Scientifique
Statistics
Citations: 73
Authors: 3
Affiliations: 3
Identifiers
Doi:
10.1103/PhysRevB.68.184202
ISSN:
10980121
e-ISSN:
1550235X