Publication detail
Different Ab Initio Approaches for Doping Descriptions: Tetragonal Deformation of Ni-Mn-Ga Alloys
ZELENÝ, M. DLOUHÝ, I.
Original Title
Different Ab Initio Approaches for Doping Descriptions: Tetragonal Deformation of Ni-Mn-Ga Alloys
Type
conference paper
Language
English
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
magnetic shape memory alloys, Ni-Mn-Ga, doping, tetragonal deformation, ab initio calculations
Authors
ZELENÝ, M.; DLOUHÝ, I.
Released
8. 12. 2016
Publisher
Trans Tech Publications
Location
Switzerland
ISBN
978-3-03835-626-4
Book
Materials Structure & Micromechanics of Fracture VIII
ISBN
1012-0394
Periodical
Solid State Phenomena
Year of study
258
Number
State
Swiss Confederation
Pages from
37
Pages to
40
Pages count
4
URL
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"
}