Detail publikace

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

Originální název

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

Anglický název

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

Jazyk

en

Originální abstrakt

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.

Anglický abstrakt

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.

BibTex


@inproceedings{BUT130370,
  author="Martin {Zelený} and Ivo {Dlouhý}",
  title="Different Ab Initio Approaches for Doping Descriptions: Tetragonal Deformation of Ni-Mn-Ga Alloys",
  annote="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.",
  address="Trans Tech Publications",
  booktitle="Materials Structure & Micromechanics of Fracture VIII",
  chapter="130370",
  doi="10.4028/www.scientific.net/SSP.258.37",
  howpublished="print",
  institution="Trans Tech Publications",
  number="",
  year="2016",
  month="december",
  pages="37--40",
  publisher="Trans Tech Publications",
  type="conference paper"
}