Changes of structure in potassium depleted binary silicate glass studied by MD

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F10%3A00023003" target="_blank" >RIV/60461373:22310/10:00023003 - 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
Changes of structure in potassium depleted binary silicate glass studied by MD
Original language description
Ab-initio (DFT) molecular dynamics was used to simulate the structural relaxation of 15K(2)O center dot 85SiO(2) glass after the removal of potassium ions. The simulations mimic the experimental findings for potassium-silicate glass irradiated with medium-energy electrons (tens of key) during which glass becomes fully depleted of alkali ions after some time of the continuous irradiation. Simulations include both volume compression and expansion, found experimentally at different doses. Non-bridging oxygen atoms were created by potassium removal from the prepared glass structure. Changes after alkali atoms removal and the following structural relaxation were characterized in terms of PP RDFs and PP CNFs. The preferential formation of O-O bonds after alkali atom removal was confirmed. The peroxide/ozonide bonds were pretty stable; they do not decay until 2000 K. The relaxation is driven in way Continuous Random Network modified by allowed O-O bonds is formed. Important role of structural
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
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
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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