Molecular approach to the 5-coordinated silicon atoms in silicate glasses

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F07%3A00018290" target="_blank" >RIV/60461373:22310/07:00018290 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Molecular approach to the 5-coordinated silicon atoms in silicate glasses
Original language description
This work completes experimental findings about five-coordinated silicon atoms, {Si}5, with molecular simulations. Molecular orbital (MO) calculations are used for the theoretical predictions of 29Si MAS NMR chemical shifts of Q-species and {Si}5 defects. The first principles molecular dynamics (FP-MD) is used for preparing realistic local structures of the rapidly cooled alkali silicate glass and for the consequent analysis of {Si}5 defects. Finally, classical molecular dynamics (C-MD) is employed to explain the role of the structural defects in dynamical processes. Although classical simulations often regard {Si}5 as the artefacts, our simulations support the existence of the {Si}5 defects in the rapidly quenched silicate glasses. They also reveal variations of {Si}5 abundance with respect to the alkali content and the type of alkali modifier. The MO and FP-MD simulations suggest the defects are forming trigonal bipyramids incorporated into the small rings. The MO calculations confir
Czech name
Molekulový přístup k pětikoordinovaným křemíkovým atomům ve skle
Czech description
Molekulový přístup k pětikoordinovaným křemíkovým atomům ve skle

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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2007
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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