Ab initio study of Ni2MnGa under shear deformation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26210%2F15%3APU116665" target="_blank" >RIV/00216305:26210/15:PU116665 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.esomat.org/articles/matecconf/abs/2015/14/matecconf_esomat2015_05006/matecconf_esomat2015_05006.html" target="_blank" >http://www.esomat.org/articles/matecconf/abs/2015/14/matecconf_esomat2015_05006/matecconf_esomat2015_05006.html</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1051/matecconf/20153305006" target="_blank" >10.1051/matecconf/20153305006</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Ab initio study of Ni2MnGa under shear deformation

Popis výsledku v původním jazyce

The effect of shear deformation on Ni2MnGa magnetic shape memory alloy has been investigated using ab initio electronic structure calculations. We used the projector-augmented wave method for the calculations of total energies and stresses as functions of applied affine shear deformation. The studied nonmodulated martensite (NM) phase exhibits a tetragonally distorted L21 structure with c/a > 1. A large strain corresponding to simple shears in <100>{001}, <001>{100} and <010>{100} systems was applied to describe a full path between two equivalent NM lattices. We also studied <10-1>{101} shear which is related to twining of NM phase. Twin reorientation in this system is possible, because applied positive shear results in path with significantly smaller energetic barrier than for negative shear and for shears in other studied systems. When the full relaxation of lattice parameters is allowed, the barriers further strongly decrease and the structures along the twinning path can be considered as orthorhombic.

Název v anglickém jazyce

Ab initio study of Ni2MnGa under shear deformation

Popis výsledku anglicky

The effect of shear deformation on Ni2MnGa magnetic shape memory alloy has been investigated using ab initio electronic structure calculations. We used the projector-augmented wave method for the calculations of total energies and stresses as functions of applied affine shear deformation. The studied nonmodulated martensite (NM) phase exhibits a tetragonally distorted L21 structure with c/a > 1. A large strain corresponding to simple shears in <100>{001}, <001>{100} and <010>{100} systems was applied to describe a full path between two equivalent NM lattices. We also studied <10-1>{101} shear which is related to twining of NM phase. Twin reorientation in this system is possible, because applied positive shear results in path with significantly smaller energetic barrier than for negative shear and for shears in other studied systems. When the full relaxation of lattice parameters is allowed, the barriers further strongly decrease and the structures along the twinning path can be considered as orthorhombic.

Druh

D - Stať ve sborníku

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název statě ve sborníku

ESOMAT 2015 – 10th European Symposium on Martensitic Transformations

ISBN

978-2-7598-1925-6

ISSN

2261-236X

e-ISSN

—

Počet stran výsledku

6

Strana od-do

„05006-1“-„05006-6“

Název nakladatele

EDP Sciences

Místo vydání

Neuveden

Místo konání akce

Antverpy

Datum konání akce

14. 9. 2015

Typ akce podle státní příslušnosti

EUR - Evropská akce

Kód UT WoS článku

000372402800048