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Statements

Subject Item
n2:RIV%2F68081723%3A_____%2F05%3A00029730%21RIV06-AV0-68081723
rdf:type
n13:Vysledek skos:Concept
dcterms: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. 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
dcterms: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 Možné transformační dráhy spojující struktury C11b, C40 and C54 v MoSi2
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 Možné transformační dráhy spojující struktury C11b, C40 and C54 v MoSi2
skos:notation
RIV/68081723:_____/05:00029730!RIV06-AV0-68081723
n3:strany
7;14
n3:aktivita
n8:Z n8:P
n3:aktivity
P(GA202/03/1351), P(GD106/05/H008), P(IAA1041302), P(IBS2041105), Z(AV0Z20410507), Z(MSM0021622410)
n3:dodaniDat
n10:2006
n3:domaciTvurceVysledku
n14:4588924 n14:6805078 n14:3269035
n3:druhVysledku
n16:D
n3:duvernostUdaju
n4:S
n3:entitaPredkladatele
n15:predkladatel
n3:idSjednocenehoVysledku
537016
n3:idVysledku
RIV/68081723:_____/05:00029730
n3:jazykVysledku
n18:eng
n3:klicovaSlova
electronic structure; transition-metal disilicides; phase transformations
n3:klicoveSlovo
n7:phase%20transformations n7:electronic%20structure n7:transition-metal%20disilicides
n3:kontrolniKodProRIV
[D227D4D71CA4]
n3:mistoKonaniAkce
Brno
n3:mistoVydani
Brno
n3:nazevZdroje
Víceúrovňový design pokrokových materiálů 05 - sborník doktorské konference
n3:obor
n12:BM
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
3
n3:projekt
n11:GA202%2F03%2F1351 n11:IBS2041105 n11:IAA1041302 n11:GD106%2F05%2FH008
n3:rokUplatneniVysledku
n10:2005
n3:tvurceVysledku
Šob, Mojmír Káňa, Tomáš Legut, Dominik
n3:typAkce
n17:CST
n3:zahajeniAkce
2005-12-01+01:00
n3:zamer
n5:MSM0021622410 n5:AV0Z20410507
s:numberOfPages
8
n19:hasPublisher
Ústav fyziky materiálů AV ČR
n20:isbn
80-239-6145-4