First principles molecular dynamics of silicate oxynitride melt doped with scandium, yttrium and lanthanum
Result 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.
Keywords
The result's identifiers
Result code in IS VaVaI
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
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
Classification
Type
Jx - 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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Result continuities
Project
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2007
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Non-crystalline Solids
ISSN
0022-3093
e-ISSN
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Volume of the periodical
353
Issue of the periodical within the volume
18-21
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
4
Pages from-to
2025-2028
UT code for WoS article
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EID of the result in the Scopus database
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Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
JH - Ceramics, fire-proof materials and glass
Year of implementation
2007