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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F11%3A00375998" target="_blank" >RIV/68081723:_____/11:00375998 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1103/PhysRevB.84.224119" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.84.224119</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.84.224119" target="_blank" >10.1103/PhysRevB.84.224119</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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 shownto originate from hitherto unexpected complexity of the Born-Oppenheimer energy surface.

Název v anglickém jazyce

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

Popis výsledku anglicky

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 shownto originate from hitherto unexpected complexity of the Born-Oppenheimer energy surface.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

—

Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Review. B

ISSN

1098-0121

e-ISSN

—

Svazek periodika

84

Číslo periodika v rámci svazku

22

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

"224119/1"-"224119/8"

Kód UT WoS článku

000298556800003

EID výsledku v databázi Scopus

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