Normal mode analysis of Na2O.3SiO2 glass

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F13%3A43896839" target="_blank" >RIV/60461373:22310/13:43896839 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.phpro.2013.07.014" target="_blank" >http://dx.doi.org/10.1016/j.phpro.2013.07.014</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.phpro.2013.07.014" target="_blank" >10.1016/j.phpro.2013.07.014</a>

Result language
angličtina
Original language name
Normal mode analysis of Na2O.3SiO2 glass
Original language description
The work aims at the modelling of molecular spectra of complicated oxide glasses by the ab initio molecular dynamics. As a first step, a classical molecular dynamics simulation of Na2O?3SiO2 silicate glass has been performed to obtain a model of a rathersimple glass structure in which some simulation size effects can be evaluated. Molecular vibrations and partial vibrational densities of states have been calculated within the harmonic approximation. Normal modes of vibrations have been projected onto vibrational modes of the symmetrized structure units Si-O-Si, SiO4 and used for the interpretation of experimental Raman spectra. It was found that vibrational spectra do not depend much on a cell size within the studied interval of 114-798 atoms.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
JH - Ceramics, fire-proof materials and glass
OECD FORD branch
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Project
<a href="/en/project/GAP108%2F10%2F1631" target="_blank" >GAP108/10/1631: Modelling of vibration spectra of non-crystalline solids by molecular simulations</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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