First principles molecular dynamics of silicate oxynitride melt doped with scandium, yttrium and lanthanum

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F07%3A00018291" target="_blank" >RIV/60461373:22310/07:00018291 - 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
First principles molecular dynamics of silicate oxynitride melt doped with scandium, yttrium and lanthanum
Original language description
The first principles molecular dynamics (FP-MD) simulations of three oxynitride glass-forming systems (Mg-M-Si-O-N, M = Sc, Y, La, 20 eq.% of N) were carried out. FP-MD simulations based on the density functional theory (DFT) are presented in the form ofradial distribution functions (RDF) and Q-species distributions. These structural characteristics are compared with available experimental data and show that FP-MD bulk simulations of glassy multi-component oxynitride systems are feasible and offer quite reasonable results.
Czech name
First principles molekulová dynamika oxynitridové křemičité taveniny dopované skandiem, yttriem a lantanem
Czech description
First principles molekulová dynamika oxynitridové křemičité taveniny dopované skandiem, yttriem a lantanem

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/GA104%2F06%2F0202" target="_blank" >GA104/06/0202: Changes in structure and properties of silicate glass surface irradiated with electrons</a><br>
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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