About: Elastic properties of soda-lime silica glass from first principles

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	This work describes preparation of soda-lime-silica (NCS) window glass by the first principles molecular dynamics and calculation of elastic properties from the Hellmann-Feynman stresses. Small atomic glassy systems reveal deviations from isotropic solid. Such deviations can be quantified using differences among some stress tensor components. The first principles model applied in this work (DFT: PBE/PAW) underestimates elastic constants by 10-20 %. Size effects were studied with help of the classical molecular dynamics of binary glass Na2O?3SiO2 which is close to NCS glass stoichiometry. It was found that elastic properties of small atomic systems are essentially size-independent even if silicate ring statistics reveals strong dependence on the number of atoms. This work describes preparation of soda-lime-silica (NCS) window glass by the first principles molecular dynamics and calculation of elastic properties from the Hellmann-Feynman stresses. Small atomic glassy systems reveal deviations from isotropic solid. Such deviations can be quantified using differences among some stress tensor components. The first principles model applied in this work (DFT: PBE/PAW) underestimates elastic constants by 10-20 %. Size effects were studied with help of the classical molecular dynamics of binary glass Na2O?3SiO2 which is close to NCS glass stoichiometry. It was found that elastic properties of small atomic systems are essentially size-independent even if silicate ring statistics reveals strong dependence on the number of atoms. (en)
Title	Elastic properties of soda-lime silica glass from first principles Elastic properties of soda-lime silica glass from first principles (en)
skos:prefLabel	Elastic properties of soda-lime silica glass from first principles Elastic properties of soda-lime silica glass from first principles (en)
skos:notation	RIV/60461373:22310/09:00021438!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	2
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	312731
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/09:00021438
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Ab initio molecular dynamics; Soda-lime-silica glass; Structure; Elastic constants; Size effects; Silicate rings (en)
http://linked.open.../riv/klicoveSlovo	Ab initio molecular dynamics Elastic constants Structure Silicate rings Size effects Soda-lime-silica glass
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[D88B564DE8CB]
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	3 (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
http://linked.open...ain/vavai/riv/wos	000270457900011
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	4 (xsd:int)
http://localhost/t...ganizacniJednotka	22310
is http://linked.open...avai/riv/vysledek of	Elastic properties of soda-lime silica glass from first principles Elastic properties of soda-lime silica glass from first principles Elastic properties of soda-lime silica glass from first principles Elastic properties of soda-lime silica glass from first principles

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