%0 Conference Paper
%F Oral 
%T RAMAN SPECTRA OF SILICA AND BINARY SODO-SILICATE GLASSES FROM FIRST PRINCIPLES CALCULATIONS
%+ Laboratoire Charles Coulomb (L2C)
%A Ispas, Simona
%F Invité
%< sans comité de lecture
%Z L2C:15-358
%B 14th International Conference on the Physics of Non-Crystalline Solids
%C Niagara Falls, United States
%8 2015-09-20
%D 2015
%Z Physics [physics]/Condensed Matter [cond-mat]/Disordered Systems and Neural Networks [cond-mat.dis-nn]
%Z Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]Conference papers
%X Silicate glasses possess a central role in glass technology due to their multipleapplications ranging from optical devices to the immobilization of nuclear waste. In this context,an accurate theoretical modeling of their spectra can be proven to be invaluable in order tooptimize their performance and tailor their fabrication method to match requirements for futureapplications.The vibrational properties of silica glass have been intensively studied experimentallyand theoretically during the last four decades. However there are few theoretical studies of theevolution of the vibrational properties under pressure. We have calculated the parallel andperpendicular Raman spectra of the silica glass, within the density functional theory framework.At zero pressure, we have found a good agreement with the experimental spectra as well as toprevious calculations reported in the literature. Modifications of the Raman spectra underpressure have been found to be in agreement with experimental data.We will equally present preliminary results on simulated Raman spectra of a binary sodo-silicate glass. We focus on the effect of local structural units, such as SiO 4 tetrahedra and theirinterconnection, alongside the role of sodium atom content in order to assign the correspondingbands. The obtained information can be then used in order to help to interpret the experimentalspectra obtained for more complex silicate glasses.
%G English
%L hal-01938467
%U https://hal.science/hal-01938467
%~ CNRS
%~ L2C
%~ MIPS
%~ UNIV-MONTPELLIER
%~ UM-2015-2021