Publication detail

Ab initio study of Ni2MnGa under shear deformation

ZELENÝ, M. STRAKA, L. SOZINOV, A.

Original Title

Ab initio study of Ni2MnGa under shear deformation

Type

conference paper

Language

English

Original Abstract

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.

Keywords

Magnetic shape memory alloys; martensitic phase transitions; shear deformation; ab initio calculations;

Authors

ZELENÝ, M.; STRAKA, L.; SOZINOV, A.

RIV year

2015

Released

7. 12. 2015

Publisher

EDP Sciences

ISBN

978-2-7598-1925-6

Book

ESOMAT 2015 – 10th European Symposium on Martensitic Transformations

ISBN

2261-236X

Periodical

MATEC Web of Conferences

Year of study

33

State

French Republic

Pages from

05006-1

Pages to

05006-6

Pages count

6

URL

Full text in the Digital Library