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(317) Production(s) de KOB W.
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Probing a Liquid to Glass Transition in Equilibrium
Auteur(s): Kob W.
Conférence invité: ViCoM Workshop (Wien, AT, 2013-04-04)
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First principles simulations of borosilicate glasses: interplay structure, electronic and vibrational properties 
Auteur(s): Ispas S., Pedesseau L., Kob W.
Conference: 13ᵉ Journées de la Matière Condensée - JMC 13 (Montpellier, FR, 2012-08-25)
Ref HAL: hal-00836155_v1
Exporter : BibTex | endNote
Résumé: We present a study of the structural and dynamical properties of two borosilicate glasses of compositions Na2O-B2O3-SiO2 and Na2O-CaO-B2O3-SiO2, respectively. These compositions are thus similar to the glass wool that is used in our daily life. The study was carried out using first principles molecular dynamics simulations within the DFT framework as implemented in the VASP code. The samples contained about 300 atoms, which is rather demanding for ab initio calculations, but this size is necessary to the study of the intermediate order in glasses. In particular, we have investigated how boron atoms integrate and modify the silica network, how the presence of Na and Ca atoms affects the network connectivity We also investigate the correlations between the local environments of boron and oxygen atoms, and their atomic charges extracted from electron density based population analysis methods. Furthermore we have determined the vibrational properties and identified the contributions of the different species to the density of states. We find that 3- and 4-fold coordinated boron atoms give rise to specific features in the density of states. The infrared spectra of our glassy models is also presented and directly compared to experimental data.
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Influence of the glass transition on the liquid-gas spinodal decompositio
Auteur(s): Kob W.
(Séminaires)
Department of Physics (Cambridge, GB), 2012-11-09 |
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Static and Dynamic Length Scales in Glass-forming systems
Auteur(s): Kob W.
(Séminaires)
Department of Chemistry (Cambridge, GB), 2012-11-08 |
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Bringing transparence into the physics of glasses
Auteur(s): Kob W.
(Séminaires)
DESY (Hamburg, DE), 2012-10-16 |
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Static and Dynamic Length Scales in Glass-forming systems
Auteur(s): Kob W.
(Séminaires)
Department of Chemistry (Berkeley, US), 2012-10-03 |
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Reply to "Characterizing dynamic length scales in glass-forming liquids"
Auteur(s): Kob W., Sándalo Roldán-Vargas, Berthier L.
(Article) Publié:
Nature Physics, vol. 8 p.697 (2012)
Texte intégral en Openaccess : 
Ref HAL: hal-00739657_v1
Ref Arxiv: 1208.6414
DOI: 10.1038/nphys2435
WoS: 000309542800003
Ref. & Cit.: NASA ADS
Exporter : BibTex | endNote
10 Citations
Résumé: In their Correspondence, Flenner and Szamel compare the temperature dependence of an alternative dynamic length scale, ξ_4, with that of ξ^dyn, which we studied. Using computer simulations of the same system, they conclude that these two length scales have a different temperature dependence. In particular, ξ_4 does...
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