About: Energetics of competing MoSi2 structures

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Pomocí ab initio výpočtů jsme zkoumali energiové profily podél transformačních drah mezi strukturami C11b, C40 a C54 v MoSi2. Transformace mezi strukturami proběhly změnou uspořádání atomových rovin, konkrétně jejich vzájemným posuvem. Energiové profily zkoumaných drah vykazují vysoké energiové bariéry mezi strukturami: 1.4 eV/f (formula unit) pro dráhu C40-C54, 1.8 eV/f pro dráhu C11b-C40 a 2.5 eV/f pro dáhu C11b-C54. (cs) We employed ab initio calculations to investigate total energy profiles along the transformation paths connecting the C11b, C40 and C54 structures in MoSi2. The transformations were realized by change of the stacking sequence of the atomic planes. We found that the total energy profiles of the proposed paths have high energy barriers between end-point structures: 1.4 eV/f.u (f.u is the formula unit) for the C40-C54 path, 1.8 eV/f.u for the C11b-C40 path and finally 2.5 eV/f for the C11b-C54 path. We employed ab initio calculations to investigate total energy profiles along the transformation paths connecting the C11b, C40 and C54 structures in MoSi2. The transformations were realized by change of the stacking sequence of the atomic planes. We found that the total energy profiles of the proposed paths have high energy barriers between end-point structures: 1.4 eV/f.u (f.u is the formula unit) for the C40-C54 path, 1.8 eV/f.u for the C11b-C40 path and finally 2.5 eV/f for the C11b-C54 path. (en)
Title	Energetics of competing MoSi2 structures Energetics of competing MoSi2 structures (en) Energetika strukturních změn MoSi2 (cs)
skos:prefLabel	Energetics of competing MoSi2 structures Energetics of competing MoSi2 structures (en) Energetika strukturních změn MoSi2 (cs)
skos:notation	RIV/68081723:_____/06:00048530!RIV07-AV0-68081723
http://linked.open.../vavai/riv/strany	56;57
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA202/06/1509), P(GD106/05/H008), P(IAA1041302), Z(AV0Z20410507)
http://linked.open...vai/riv/dodaniDat	2007
http://linked.open...aciTvurceVysledku	Káňa, Tomáš Šob, Mojmír Legut, Dominik
http://linked.open.../riv/druhVysledku	D - Článek ve sborníku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyziky materiálů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	474160
http://linked.open...ai/riv/idVysledku	RIV/68081723:_____/06:00048530
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	MoSi2; transformation path (en)
http://linked.open.../riv/klicoveSlovo	MoSi2 transformation path
http://linked.open...ontrolniKodProRIV	[01DDF599F2B0]
http://linked.open...v/mistoKonaniAkce	Brno
http://linked.open...i/riv/mistoVydani	Brno
http://linked.open...i/riv/nazevZdroje	Pracovní setkání fyzikálních chemiků a elektrochemiků /6./
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Multiscale design of advanced materials Theoretical studies of structure and magnetic properties of internal interfaces in metallic materials Mechanical properties of advanced materials and stability of higher-energy phases
http://linked.open...UplatneniVysledku	2006
http://linked.open...iv/tvurceVysledku	Káňa, Tomáš Šob, Mojmír Legut, Dominik
http://linked.open...vavai/riv/typAkce	EUR - Evropská
http://linked.open.../riv/zahajeniAkce	2006-02-07 (xsd:date)
http://linked.open...n/vavai/riv/zamer	Physical properties of advanced materials in relation to their microstructure and processing
number of pages	2 (xsd:int)
http://purl.org/ne...btex#hasPublisher	Masarykova univerzita
https://schema.org/isbn	80-210-3943-4

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