Publication detail

Different Ab Initio Approaches for Doping Descriptions: Tetragonal Deformation of Ni-Mn-Ga Alloys

ZELENÝ, M. DLOUHÝ, I.

English title

Different Ab Initio Approaches for Doping Descriptions: Tetragonal Deformation of Ni-Mn-Ga Alloys

Type

Paper in proceedings (conference paper)

Language

en

Original abstract

The influence of Co and Cu doping on Ni-Mn-Ga alloy is investigated using the different ab initio methods for description of chemical disorder. The exact muffin-tin orbital method in combination with the coherent-potential approximation provides almost identical profiles of total energies along the tetragonal deformation path compared to the supercell approach used within the projector-augmented wave method. On the other hand, the simple virtual crystal approximation exhibits different results and thus it is not able to describe doping in Ni-Mn-Ga alloy properly.

Keywords in English

magnetic shape memory alloys, Ni-Mn-Ga, doping, tetragonal deformation, ab initio calculations

Released

2016-12-08

Publisher

Trans Tech Publications

Location

Switzerland

ISBN

978-3-03835-626-4

ISSN

1012-0394

Book

Materials Structure & Micromechanics of Fracture VIII

Volume

258

Number

Pages from–to

37–40

Pages count

4

BIBTEX


@inproceedings{BUT130370,
  author="Martin {Zelený} and Ivo {Dlouhý}",
  title="Different Ab Initio Approaches for Doping Descriptions: Tetragonal Deformation of Ni-Mn-Ga Alloys",
  booktitle="Materials Structure & Micromechanics of Fracture VIII",
  year="2016",
  journal="Solid State Phenomena",
  volume="258",
  number="",
  pages="37--40",
  publisher="Trans Tech Publications",
  address="Switzerland",
  doi="10.4028/www.scientific.net/SSP.258.37",
  isbn="978-3-03835-626-4",
  issn="1012-0394",
  url="http://www.scientific.net/SSP.258.37"
}