M. Benoit

activity

20012019

most citedStructural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: A finite size effects study

133 citations · 617 across the 9 of their papers we have counts for

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5 papers · 1 filter

cond-mat.dis-nn2004★ 43 cited

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.% H $_{2}$ O.We find that, for temperatures of 3000 K and 3500 K,water is al…

cond-mat.dis-nn2004★ 133 cited

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 $_{2}$ ) $_{0.67}$ -(Al $_{2}$ O $_{3}$ ) $_{0.12}$ -(CaO) $_{0.21}$ by means of molecular-dynamics (MD) simulations, using a potential…

cond-mat.dis-nn2003★ 95 cited

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…

cond-mat.dis-nn2001★ 126 cited

Structural properties of molten silicates from ab initio molecular-dynamics simulations: comparison between CaO-Al $_{2}$ O $_{3}$ -SiO $_{2}$ and SiO $_{2}$

Magali Benoit, Simona Ispas, Mark E. Tuckerman

We present the results of first-principles molecular-dynamics simulations of molten silicates, based on the density functional formalism. In particular, the structural properties o…

cond-mat.dis-nn2001★ 92 cited

Structural and electronic properties of the sodium tetrasilicate glass Na $_{2}$ Si $_{4}$ O $_{9}$ from classical and ab initio molecular-dynamics simulations

Simona Ispas, Magali Benoit, Philippe Jund +1

The structure and the electronic properties of a sodium tetrasilicate (Na $_{2}$ Si $_{4}$ O $_{9}$ ) glass were studied by combined Car-Parrinello and classical molecular-dynamics simul…

First-principles molecular-dynamics simulations of a hydrous silica melt: Structural properties and hydrogen diffusion mechanism

Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: A finite size effects study

Signature of small rings in the Raman spectra of normal and compressed amorphous silica: A combined classical and ab initio study

Structural properties of molten silicates from ab initio molecular-dynamics simulations: comparison between CaO-Al2​O3​-SiO2​ and SiO2​

Structural and electronic properties of the sodium tetrasilicate glass Na2​Si4​O9​ from classical and ab initio molecular-dynamics simulations

Structural properties of molten silicates from ab initio molecular-dynamics simulations: comparison between CaO-Al $_{2}$ O $_{3}$ -SiO $_{2}$ and SiO $_{2}$

Structural and electronic properties of the sodium tetrasilicate glass Na $_{2}$ Si $_{4}$ O $_{9}$ from classical and ab initio molecular-dynamics simulations