About: The Yttria-Alumina Glasses- MD and TD models

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The ab-initio molecular dynamics (MD) calculations of the yttrium - aluminate binary system 23Y2O3?77Al2O3 were performed with help of the Vienna ab-initio simulation package VASP. The thermodynamic model (TD) of glasses of the studied binary system was constructed. Both the Y/O and Al/O coordination numbers calculated from the partial pair radial distribution function (PP RDF) obtained for MD simulated melt at the temperature of 2500 K were significantly lower than the corresponding coordination numbers obtained from the TD model. The published neutron diffraction and X-ray diffraction studies give the results close to the results of the present ab-initio MD simulation. The TD model resulted in higher Al/O and Y/O coordination when compared with experimental results. The ab-initio molecular dynamics (MD) calculations of the yttrium - aluminate binary system 23Y2O3?77Al2O3 were performed with help of the Vienna ab-initio simulation package VASP. The thermodynamic model (TD) of glasses of the studied binary system was constructed. Both the Y/O and Al/O coordination numbers calculated from the partial pair radial distribution function (PP RDF) obtained for MD simulated melt at the temperature of 2500 K were significantly lower than the corresponding coordination numbers obtained from the TD model. The published neutron diffraction and X-ray diffraction studies give the results close to the results of the present ab-initio MD simulation. The TD model resulted in higher Al/O and Y/O coordination when compared with experimental results. (en) Alumino-yttritá skla - MD a TD modely (cs)
Title	The Yttria-Alumina Glasses- MD and TD models Alumino-yttritá skla - MD a TD modely (cs) The Yttria-Alumina Glasses- MD and TD models (en)
skos:prefLabel	The Yttria-Alumina Glasses- MD and TD models Alumino-yttritá skla - MD a TD modely (cs) The Yttria-Alumina Glasses- MD and TD models (en)
skos:notation	RIV/60461373:22310/08:00020002!RIV09-GA0-22310___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(GA104/06/0202), P(GP104/07/P420)
http://linked.open...iv/cisloPeriodika	1
http://linked.open...vai/riv/dodaniDat	2009
http://linked.open...aciTvurceVysledku	Macháček, Jan Gedeon, Ondrej
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola chemicko-technologická v Praze / Fakulta chemické technologie
http://linked.open...dnocenehoVysledku	405994
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/08:00020002
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Molecular dynamics; ab-initio; thermodynamic modeling; structure; yttrium-aluminate glass (en)
http://linked.open.../riv/klicoveSlovo	Molecular dynamics structure ab-initio yttrium-aluminate glass thermodynamic modeling
http://linked.open...odStatuVydavatele	CH - Švýcarská konfederace
http://linked.open...ontrolniKodProRIV	[9723271566CB]
http://linked.open...i/riv/nazevZdroje	Advanced Materials Research
http://linked.open...in/vavai/riv/obor	JH
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Changes in structure and properties of silicate glass surface irradiated with electrons Molecular simulations of silicate melts doped with nitrogen and sulphur
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	39-40
http://linked.open...iv/tvurceVysledku	Liška, Marek Macháček, Jan Gedeon, Ondřej Perichta, Peter
http://linked.open...ain/vavai/riv/wos	000257175200020
issn	1022-6680
number of pages	4 (xsd:int)
http://localhost/t...ganizacniJednotka	22310
is http://linked.open...avai/riv/vysledek of	The Yttria-Alumina Glasses- MD and TD models The Yttria-Alumina Glasses- MD and TD models The Yttria-Alumina Glasses- MD and TD models The Yttria-Alumina Glasses- MD and TD models

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