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Statements

Subject Item
n2:RIV%2F60461373%3A22310%2F08%3A00020002%21RIV09-GA0-22310___
rdf:type
skos:Concept n15:Vysledek
dcterms: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. Alumino-yttritá skla - MD a TD modely 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.
dcterms:title
The Yttria-Alumina Glasses- MD and TD models The Yttria-Alumina Glasses- MD and TD models Alumino-yttritá skla - MD a TD modely
skos:prefLabel
The Yttria-Alumina Glasses- MD and TD models The Yttria-Alumina Glasses- MD and TD models Alumino-yttritá skla - MD a TD modely
skos:notation
RIV/60461373:22310/08:00020002!RIV09-GA0-22310___
n3:aktivita
n6:P
n3:aktivity
P(GA104/06/0202), P(GP104/07/P420)
n3:cisloPeriodika
1
n3:dodaniDat
n8:2009
n3:domaciTvurceVysledku
n10:6588646 n10:5366992
n3:druhVysledku
n18:J
n3:duvernostUdaju
n16:S
n3:entitaPredkladatele
n4:predkladatel
n3:idSjednocenehoVysledku
405994
n3:idVysledku
RIV/60461373:22310/08:00020002
n3:jazykVysledku
n7:eng
n3:klicovaSlova
Molecular dynamics; ab-initio; thermodynamic modeling; structure; yttrium-aluminate glass
n3:klicoveSlovo
n12:ab-initio n12:thermodynamic%20modeling n12:Molecular%20dynamics n12:yttrium-aluminate%20glass n12:structure
n3:kodStatuVydavatele
CH - Švýcarská konfederace
n3:kontrolniKodProRIV
[9723271566CB]
n3:nazevZdroje
Advanced Materials Research
n3:obor
n17:JH
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
4
n3:projekt
n11:GA104%2F06%2F0202 n11:GP104%2F07%2FP420
n3:rokUplatneniVysledku
n8:2008
n3:svazekPeriodika
39-40
n3:tvurceVysledku
Gedeon, Ondřej Liška, Marek Macháček, Jan Perichta, Peter
n3:wos
000257175200020
s:issn
1022-6680
s:numberOfPages
4
n5:organizacniJednotka
22310