Ab initio study of point defects in NiTi-based alloys

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F14%3A00435504" target="_blank" >RIV/68081723:_____/14:00435504 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1103/PhysRevB.89.014110" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.89.014110</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.89.014110" target="_blank" >10.1103/PhysRevB.89.014110</a>

Result language

angličtina

Original language name

Ab initio study of point defects in NiTi-based alloys

Original language description

Changes in temperature or stress state may induce reversible B2 <-> (R) <-> B19' martensitic transformations and associated shape memory effects in close-to-stoichiometric nickel-titanium (NiTi) alloys. Recent experimental studies confirmed a considerable impact of the hydrogen-rich aging atmosphere on the subsequent B2 austenite <-> B19' martensite transformation path. In this paper, we employ density functional theory to study properties of Ar, He, and H interstitials in B2 austenite and B19' martensite phases. We show that H interstitials exhibit negative formation energies, while Ar and He interstitials yield positive values. Our theoretical analysis of slightly Ni-rich NiTi-based alloys with the austenite B2 structure shows that a slight over-stoichiometry towards Ni-rich compositions in a range 51-52 at.% is energetically favorable. The same conclusion holds for H-doped NiTi with the H content up to approximate to 6 at.%. In agreement with experimental data we predict H atoms to

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

<a href="/en/project/GA106%2F09%2F1913" target="_blank" >GA106/09/1913: Martensitic transformations in NiTi alloys</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2014

Confidentiality

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

Name of the periodical

Physical Review. B

ISSN

1098-0121

e-ISSN

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Volume of the periodical

89

Issue of the periodical within the volume

1

Country of publishing house

US - UNITED STATES

Number of pages

6

Pages from-to

"Art. No. 014110"

UT code for WoS article

000332332300001

EID of the result in the Scopus database

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