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

Kód výsledku v IS VaVaI

RIV/60461373:22310/06:00016925 - isvavai.cz

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

JH - Keramika, žáruvzdorné materiály a skla

OECD FORD obor

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Projekt

GA104/06/0202: Změny struktury a vlastností povrchu silikátových skel ozářených elektrony

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2006

Kód důvěrnosti údajů

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

Název periodika

Ceramics-Silikáty

ISSN

0862-5468

e-ISSN

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Svazek periodika

50

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

6

Strana od-do

67-72

Kód UT WoS článku

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EID výsledku v databázi Scopus

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