Ternary phase diagram of Ni-Mn-Ga: insights from ab initio calculations

Ternary phase diagram of Ni-Mn-Ga: insights from ab initio calculations

In this work we perform a wide-range systematic study of the family off-stoichiometric Ni-Mn-Ga alloys by using the supercell approach in the framework of density functional theory. Our goal is to explore the compositional variations of the structural stability and magnetic properties of Ni-Mn-Ga co...

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Main Authors: Sokolovskaya Yulia, Zagrebin Mikhail, Buchelnikov Vasiliy, Zayak Alexey
Format: Article
Language:English
Published: EDP Sciences 2018-01-01
Series:EPJ Web of Conferences
Online Access:https://doi.org/10.1051/epjconf/201818505012
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spelling doaj-d8e222a308bb4a3ab32da3d035c3269e2021-08-02T18:39:49ZengEDP SciencesEPJ Web of Conferences2100-014X2018-01-011850501210.1051/epjconf/201818505012epjconf_mism2017_05012Ternary phase diagram of Ni-Mn-Ga: insights from ab initio calculationsSokolovskaya YuliaZagrebin MikhailBuchelnikov VasiliyZayak AlexeyIn this work we perform a wide-range systematic study of the family off-stoichiometric Ni-Mn-Ga alloys by using the supercell approach in the framework of density functional theory. Our goal is to explore the compositional variations of the structural stability and magnetic properties of Ni-Mn-Ga compositions. As a result equilibrium lattice parameters, bulk moduli, total magnetic moments, and formation energies of a wide range of Heusler alloys have been mapped on compositional ternary diagrams.https://doi.org/10.1051/epjconf/201818505012
collection DOAJ
language English
format Article
sources DOAJ
author Sokolovskaya Yulia
Zagrebin Mikhail
Buchelnikov Vasiliy
Zayak Alexey
spellingShingle Sokolovskaya Yulia
Zagrebin Mikhail
Buchelnikov Vasiliy
Zayak Alexey
Ternary phase diagram of Ni-Mn-Ga: insights from ab initio calculations
EPJ Web of Conferences
author_facet Sokolovskaya Yulia
Zagrebin Mikhail
Buchelnikov Vasiliy
Zayak Alexey
author_sort Sokolovskaya Yulia
title Ternary phase diagram of Ni-Mn-Ga: insights from ab initio calculations
title_short Ternary phase diagram of Ni-Mn-Ga: insights from ab initio calculations
title_full Ternary phase diagram of Ni-Mn-Ga: insights from ab initio calculations
title_fullStr Ternary phase diagram of Ni-Mn-Ga: insights from ab initio calculations
title_full_unstemmed Ternary phase diagram of Ni-Mn-Ga: insights from ab initio calculations
title_sort ternary phase diagram of ni-mn-ga: insights from ab initio calculations
publisher EDP Sciences
series EPJ Web of Conferences
issn 2100-014X
publishDate 2018-01-01
description In this work we perform a wide-range systematic study of the family off-stoichiometric Ni-Mn-Ga alloys by using the supercell approach in the framework of density functional theory. Our goal is to explore the compositional variations of the structural stability and magnetic properties of Ni-Mn-Ga compositions. As a result equilibrium lattice parameters, bulk moduli, total magnetic moments, and formation energies of a wide range of Heusler alloys have been mapped on compositional ternary diagrams.
url https://doi.org/10.1051/epjconf/201818505012
work_keys_str_mv AT sokolovskayayulia ternaryphasediagramofnimngainsightsfromabinitiocalculations
AT zagrebinmikhail ternaryphasediagramofnimngainsightsfromabinitiocalculations
AT buchelnikovvasiliy ternaryphasediagramofnimngainsightsfromabinitiocalculations
AT zayakalexey ternaryphasediagramofnimngainsightsfromabinitiocalculations
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