Structure Silicate Oxynitride Melt Doped with Scandium, Yttrium and Lanthanum: a MD DFT Simulation

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F06%3A00016925" target="_blank" >RIV/60461373:22310/06:00016925 - 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

Structure Silicate Oxynitride Melt Doped with Scandium, Yttrium and Lanthanum: a MD DFT Simulation

Original language description

The MD DFT simulations of three oxynitride systems (Mg-M-Si-O-N, M = Sc, Y, La, 20 eq.% of N) were carried out. The results in the form of RDF and a coordination number were compared with the available experimental data and a good agreement was found. The main features of the experimental total RDFs were identified by means of the partial RDF originating from the simulations. Calculated coordination numbers of anions and cations were compared with the experimental data measured on both glasses and crystalline phases. It was confirmed that MD DFT can be used for bulk simulations of multi-component glassy oxynitride systems with quite reasonable results. Some discrepancies in Si-O and Si-N distances were attributed mainly to higher temperature and limited size of the systems.

Czech name

Structure Silicate Oxynitride Melt Doped with Scandium, Yttrium and Lanthanum: a MD DFT Simulation

Czech description

The MD DFT simulations of three oxynitride systems (Mg-M-Si-O-N, M = Sc, Y, La, 20 eq.% of N) were carried out. The results in the form of RDF and a coordination number were compared with the available experimental data and a good agreement was found. The main features of the experimental total RDFs were identified by means of the partial RDF originating from the simulations. Calculated coordination numbers of anions and cations were compared with the experimental data measured on both glasses and crystalline phases. It was confirmed that MD DFT can be used for bulk simulations of multi-component glassy oxynitride systems with quite reasonable results. Some discrepancies in Si-O and Si-N distances were attributed mainly to higher temperature and limited size of the systems.

Type

J_x - 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)

Publication year

2006

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Ceramics-Silikáty

ISSN

0862-5468

e-ISSN

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Volume of the periodical

50

Issue of the periodical within the volume

2

Country of publishing house

CZ - CZECH REPUBLIC

Number of pages

6

Pages from-to

67-72

UT code for WoS article

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EID of the result in the Scopus database

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