About: Ab initio study of pressure stabilized NiTi allotropes: Pressure-induced transformations

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
Title	Ab initio study of pressure stabilized NiTi allotropes: Pressure-induced transformations Ab initio study of pressure stabilized NiTi allotropes: Pressure-induced transformations (en)
skos:prefLabel	Ab initio study of pressure stabilized NiTi allotropes: Pressure-induced transformations Ab initio study of pressure stabilized NiTi allotropes: Pressure-induced transformations (en)
skos:notation	RIV/68081723:_____/11:00375998!RIV12-AV0-68081723
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z20410507)
http://linked.open...iv/cisloPeriodika	22
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Dlouhý, Antonín
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	Ústav fyziky materiálů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	184277
http://linked.open...ai/riv/idVysledku	RIV/68081723:_____/11:00375998
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	shape - memory alloys; martensitic transformations; local stability (en)
http://linked.open.../riv/klicoveSlovo	local stability martensitic transformations shape
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[2CB18F3D8551]
http://linked.open...i/riv/nazevZdroje	Physical Review. B
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	84
http://linked.open...iv/tvurceVysledku	Dlouhý, Antonín Friák, M. Holec, D. Neugebauer, J.
http://linked.open...ain/vavai/riv/wos	000298556800003
http://linked.open...n/vavai/riv/zamer	Physical properties of advanced materials in relation to their microstructure and processing
issn	1098-0121
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1103/PhysRevB.84.224119

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