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Statements

Subject Item
n2:RIV%2F68081723%3A_____%2F11%3A00375998%21RIV12-AV0-68081723
rdf:type
n12:Vysledek skos:Concept
dcterms:description
Changes in stoichiometric NiTi allotropes induced by hydrostatic pressure have been studied employing density functional theory. By modeling the pressure-induced transitions in a way that imitates quasistatic pressure changes, we show that the experimentally observed B19 ' phase is (in its bulk form) unstable with respect to another monoclinic phase, B19 ''. The lower symmetry of the B19 '' phase leads to unique atomic trajectories of Ti and Ni atoms (that do not share a single crystallographic plane) during the pressure-induced phase transition. This uniqueness of atomic trajectories is considered a necessary condition for the shape memory ability. The forward and reverse pressure-induced transition B19 ' <-> B19 '' exhibits a hysteresis that is shown to originate from hitherto unexpected complexity of the Born-Oppenheimer energy surface. Changes in stoichiometric NiTi allotropes induced by hydrostatic pressure have been studied employing density functional theory. By modeling the pressure-induced transitions in a way that imitates quasistatic pressure changes, we show that the experimentally observed B19 ' phase is (in its bulk form) unstable with respect to another monoclinic phase, B19 ''. The lower symmetry of the B19 '' phase leads to unique atomic trajectories of Ti and Ni atoms (that do not share a single crystallographic plane) during the pressure-induced phase transition. This uniqueness of atomic trajectories is considered a necessary condition for the shape memory ability. The forward and reverse pressure-induced transition B19 ' <-> B19 '' exhibits a hysteresis that is shown to originate from hitherto unexpected complexity of the Born-Oppenheimer energy surface.
dcterms:title
Ab initio study of pressure stabilized NiTi allotropes: Pressure-induced transformations Ab initio study of pressure stabilized NiTi allotropes: Pressure-induced transformations
skos:prefLabel
Ab initio study of pressure stabilized NiTi allotropes: Pressure-induced transformations Ab initio study of pressure stabilized NiTi allotropes: Pressure-induced transformations
skos:notation
RIV/68081723:_____/11:00375998!RIV12-AV0-68081723
n12:predkladatel
n18:ico%3A68081723
n3:aktivita
n16:Z
n3:aktivity
Z(AV0Z20410507)
n3:cisloPeriodika
22
n3:dodaniDat
n13:2012
n3:domaciTvurceVysledku
n10:5076633
n3:druhVysledku
n4:J
n3:duvernostUdaju
n14:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
184277
n3:idVysledku
RIV/68081723:_____/11:00375998
n3:jazykVysledku
n7:eng
n3:klicovaSlova
shape - memory alloys; martensitic transformations; local stability
n3:klicoveSlovo
n11:local%20stability n11:shape n11:martensitic%20transformations
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[2CB18F3D8551]
n3:nazevZdroje
Physical Review. B
n3:obor
n19:BM
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
4
n3:rokUplatneniVysledku
n13:2011
n3:svazekPeriodika
84
n3:tvurceVysledku
Dlouhý, Antonín Neugebauer, J. Friák, M. Holec, D.
n3:wos
000298556800003
n3:zamer
n15:AV0Z20410507
s:issn
1098-0121
s:numberOfPages
8
n8:doi
10.1103/PhysRevB.84.224119