%0 Conference Paper
%F Oral 
%T Silica glass under pressure: a view from first principles calculations
%+ Laboratoire Charles Coulomb (L2C)
%A Ispas, Simona
%F Invité
%< sans comité de lecture
%Z L2C:18-308
%B 2018 Glass & Optical Materials Division Annual Meeting
%C San Antonio, United States
%8 2018-05-20
%D 2018
%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 The vibrational properties of silica glass under pressure have been intensively studied experimentally during the last four decades, in particular using Raman spectroscopy. However there are few theoretical studies of the evolution of the vibrational properties under pressure.By using a combination of classical and first principles molecular simulations, we have generated a series of structural models for amorphous silica for pressures between 0 and 12 GPa. Further, their vibrational density of states and infrared spectra have been calculated within the density functional theory framework, known to reliably predict these properties, at least at zero pressure.In this talk, we will discuss the evolution of the vibrational features (band positions and peak intensities) of our models under pressure, focusing on their correlation to the structural changes as well as to the variation of their elastic moduli.
%G English
%L hal-01938528
%U https://hal.science/hal-01938528
%~ CNRS
%~ L2C
%~ MIPS
%~ UNIV-MONTPELLIER
%~ UM-2015-2021