About: MD structural study of 23Y2O3.77Al2O3 and 23La2O3.77Al2O3 glasses

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About: MD structural study of 23Y2O3.77Al2O3 and 23La2O3.77Al2O3 glasses Goto Sponge NotDistinct Permalink

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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 and lanthanum aluminate binary systems 23R2O3?77Al2O3 (R = Y, La) were performed with help of the Vienna ab-initio simulation package VASP. Both the R-O equilibrium distances and R/O and Al/O coordination numbers calculated from the partial pair radial distribution functions (PP RDF) obtained for MD simulated glass at the temperature of 300 K are in a reasonably good agreement with the published neutron diffraction and X-ray diffraction studies. The structural differences between glasses studied by MD calculation were attributed to the higher network modifying activity of the lanthanum oxide which comes from the higher electropositivity and bigger ionic radius of lanthanum in comparison with yttrium. The ab-initio molecular dynamics (MD) calculations of the yttrium aluminate and lanthanum aluminate binary systems 23R2O3?77Al2O3 (R = Y, La) were performed with help of the Vienna ab-initio simulation package VASP. Both the R-O equilibrium distances and R/O and Al/O coordination numbers calculated from the partial pair radial distribution functions (PP RDF) obtained for MD simulated glass at the temperature of 300 K are in a reasonably good agreement with the published neutron diffraction and X-ray diffraction studies. The structural differences between glasses studied by MD calculation were attributed to the higher network modifying activity of the lanthanum oxide which comes from the higher electropositivity and bigger ionic radius of lanthanum in comparison with yttrium. (en)
Title	MD structural study of 23Y2O3.77Al2O3 and 23La2O3.77Al2O3 glasses MD structural study of 23Y2O3.77Al2O3 and 23La2O3.77Al2O3 glasses (en)
skos:prefLabel	MD structural study of 23Y2O3.77Al2O3 and 23La2O3.77Al2O3 glasses MD structural study of 23Y2O3.77Al2O3 and 23La2O3.77Al2O3 glasses (en)
skos:notation	RIV/60461373:22310/09:00021524!RIV10-MSM-22310___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(2A-1TP1/063), P(GA104/06/0202), P(GP104/07/P420), Z(MSM6046137302)
http://linked.open...iv/cisloPeriodika	1
http://linked.open...vai/riv/dodaniDat	2010
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	324996
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/09:00021524
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Molecular dynamics; Ab initio; Structure; Yttrium/lanthanum-aluminate glass (en)
http://linked.open.../riv/klicoveSlovo	Molecular dynamics Structure Ab initio Yttrium/lanthanum-aluminate glass
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[9CE1435518B9]
http://linked.open...i/riv/nazevZdroje	Ceramics-Silikáty
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	New glass and ceramic materials and advanced concepts of their preparation and manufactoring 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	2009
http://linked.open...v/svazekPeriodika	53
http://linked.open...iv/tvurceVysledku	Liška, Marek Macháček, Jan Gedeon, Ondřej Perichta, Peter
http://linked.open...ain/vavai/riv/wos	000259225500001
http://linked.open...n/vavai/riv/zamer	Preparation and research of functional materials and material technologies using micro- and nanoscopic methods
issn	0862-5468
number of pages	3 (xsd:int)
http://localhost/t...ganizacniJednotka	22310
is http://linked.open...avai/riv/vysledek of	MD structural study of 23Y2O3.77Al2O3 and 23La2O3.77Al2O3 glasses MD structural study of 23Y2O3.77Al2O3 and 23La2O3.77Al2O3 glasses MD structural study of 23Y2O3.77Al2O3 and 23La2O3.77Al2O3 glasses MD structural study of 23Y2O3.77Al2O3 and 23La2O3.77Al2O3 glasses

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