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cond-mat.dis-nn2004
First-principles molecular-dynamics simulations of a hydrous silica melt: Structural properties and hydrogen diffusion mechanism
Markus Poehlmann, Magali Benoit, Walter Kob
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% HO.We find that, for temperatures of 3000 K and 3500 K,water is al…
cond-mat.dis-nn2004
Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: A finite size effects study
Patrick Ganster, Magali Benoit, Walter Kob +1
We study a calcium aluminosilicate glass of composition (SiO)-(AlO)-(CaO) by means of molecular-dynamics (MD) simulations, using a potential…
cond-mat.dis-nn2003
Signature of small rings in the Raman spectra of normal and compressed amorphous silica: A combined classical and ab initio study
Abdelali Rahmani, Magali Benoit, Claude Benoit
We calculate the parallel (VV) and perpendicular (VH) polarized Raman spectra of amorphous silica. Model SiO2 glasses, uncompressed and compressed, were generated by a combination…