About: POSSIBLE TRANSFORMATION PATHS CONNECTING THE C11b, C40 AND C54 STRUCTURES IN MoSi2

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Pro disilicidy tranzitivních kovů navrhujeme tři transformační dráhy mezi ideálními strukturami C11b, C4O a C54. Tyto tři struktury lze chápat jako různá uspořádání identických atomových rovin. Každá z navrhovaných transformačních drah odpovídá vzájemnému posouvání těchto rovin. Podle každé dráhy počítáme totální energii MoSi2. Naše výsledky potvrzují pořadí struktur C11b, C40 a C54 a určují energetické bariéry podél jednotlivých transformačních drah. (cs) We suggest three transformation paths between the ideal C11b , C40 and C54 structures of transition-metal disilicides. These three structures can be regarded as different stackings of identical planes of atoms. Each suggested transformation path consists in shifting these atomic planes in three directions. The shift of planes is described by one parameter p <0;1>. Along each path, we calculate the total energy of MoSi2 as a function of p. Our results confirm the structural order C11b ? C40 ?C54 in MoSi2. The C11b–C54 path exhibits the largest energy barrier, 2.5 eV/f.u (f means the formula unit). The energy barrier of the C11b–C40 path is lower, 1.7 eV/f and finally the energy barrier of the C40–C54 path is the lowest one, 1.4 eV/f We suggest three transformation paths between the ideal C11b , C40 and C54 structures of transition-metal disilicides. These three structures can be regarded as different stackings of identical planes of atoms. Each suggested transformation path consists in shifting these atomic planes in three directions. The shift of planes is described by one parameter p <0;1>. Along each path, we calculate the total energy of MoSi2 as a function of p. Our results confirm the structural order C11b ? C40 ?C54 in MoSi2. The C11b–C54 path exhibits the largest energy barrier, 2.5 eV/f.u (f means the formula unit). The energy barrier of the C11b–C40 path is lower, 1.7 eV/f and finally the energy barrier of the C40–C54 path is the lowest one, 1.4 eV/f (en)
Title	POSSIBLE TRANSFORMATION PATHS CONNECTING THE C11b, C40 AND C54 STRUCTURES IN MoSi2 POSSIBLE TRANSFORMATION PATHS CONNECTING THE C11b, C40 AND C54 STRUCTURES IN MoSi2 (en) Možné transformační dráhy spojující struktury C11b, C40 and C54 v MoSi2 (cs)
skos:prefLabel	POSSIBLE TRANSFORMATION PATHS CONNECTING THE C11b, C40 AND C54 STRUCTURES IN MoSi2 POSSIBLE TRANSFORMATION PATHS CONNECTING THE C11b, C40 AND C54 STRUCTURES IN MoSi2 (en) Možné transformační dráhy spojující struktury C11b, C40 and C54 v MoSi2 (cs)
skos:notation	RIV/68081723:_____/05:00029730!RIV06-AV0-68081723
http://linked.open.../vavai/riv/strany	7;14
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA202/03/1351), P(GD106/05/H008), P(IAA1041302), P(IBS2041105), Z(AV0Z20410507), Z(MSM0021622410)
http://linked.open...vai/riv/dodaniDat	2006
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	537016
http://linked.open...ai/riv/idVysledku	RIV/68081723:_____/05:00029730
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	electronic structure; transition-metal disilicides; phase transformations (en)
http://linked.open.../riv/klicoveSlovo	electronic structure phase transformations transition-metal disilicides
http://linked.open...ontrolniKodProRIV	[D227D4D71CA4]
http://linked.open...v/mistoKonaniAkce	Brno
http://linked.open...i/riv/mistoVydani	Brno
http://linked.open...i/riv/nazevZdroje	Víceúrovňový design pokrokových materiálů 05 - sborník doktorské konference
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 Quantum-mechanical studies of strength, stability and phase transformations in advanced intermetallic compounds Surfaces and interfaces in structural materials - applications of modern technologies and computer modelling Mechanical properties of advanced materials and stability of higher-energy phases
http://linked.open...UplatneniVysledku	2005
http://linked.open...iv/tvurceVysledku	Káňa, Tomáš Šob, Mojmír Legut, Dominik
http://linked.open...vavai/riv/typAkce	CST - Celostátní
http://linked.open.../riv/zahajeniAkce	2005-12-01 (xsd:date)
http://linked.open...n/vavai/riv/zamer	Physical properties of advanced materials in relation to their microstructure and processing Physical and chemical properties of advanced materials and structures
number of pages	8 (xsd:int)
http://purl.org/ne...btex#hasPublisher	Ústav fyziky materiálů AV ČR
https://schema.org/isbn	80-239-6145-4

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