First-principles study of Zn-doping effects on phase stability and magnetic anisotropy of Ni-Mn-Ga alloys

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dc.contributor.authorJanovec, Jozefcs
dc.contributor.authorStraka, Ladislavcs
dc.contributor.authorSozinov, Alexeics
dc.contributor.authorHeczko, Olegcs
dc.contributor.authorZelený, Martincs
dc.coverage.issue2cs
dc.coverage.volume7cs
dc.date.issued2020-02-04cs
dc.description.abstractThe effect of Zn doping on Ni-Mn-Ga magnetic shape memory alloy was studied by the first-principles calculations using exact muffin-tin orbital method in combination with the coherent-potential approximation and projector augmented-wave method. Trends in martensitic transformation temperature T-M and Curie temperature T-C were predicted from calculated energy differences between austenite and nonmodulated martensite, Delta EA-NM, and energy differences between paramagnetic and ferromagnetic state, Delta EPM-FM. Doping upon the Ga-sublattice results in stabilization of martensitic phase which indicates the increase in T-M. T-C is affected only weakly or slightly decreases, because Delta EPM-FM of martensite does not change significantly with doping. The substitution of Mn atoms by Zn causes the decrease in both T-M and T-C. Comparing to Cu-doped Ni-Mn-Ga alloys, we predict that doping with Zn results in smaller decrease in T-C but also in smaller increase in T-M. Moreover, Cu doping upon the Ga-sublattice strongly decreases the magnetic anisotropy energy of martensite, whereas such strong effect was not observed for Zn doping. Based on the calculations of Zn-doped Ni-Mn-Ga alloys we suggest that simultaneous doping with Zn and an element increasing T-C can result in significant increase in both transformation temperatures without strong decrease of magnetic anisotropy.en
dc.formattextcs
dc.format.extent026101--cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationMaterials Research Express. 2020, vol. 7, issue 2, p. 026101--.en
dc.identifier.doi10.1088/2053-1591/ab6925cs
dc.identifier.issn2053-1591cs
dc.identifier.orcid0000-0001-6715-4088cs
dc.identifier.other163950cs
dc.identifier.researcheridC-5602-2013cs
dc.identifier.scopus57076741200cs
dc.identifier.urihttp://hdl.handle.net/11012/193417
dc.language.isoencs
dc.publisherIOP Publishingcs
dc.relation.ispartofMaterials Research Expresscs
dc.relation.urihttps://iopscience.iop.org/article/10.1088/2053-1591/ab6925cs
dc.rightsCreative Commons Attribution 4.0 Internationalcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/2053-1591/cs
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/cs
dc.subjectmagnetic shape memory alloyen
dc.subjectab initio calculationsen
dc.subjectdopingen
dc.subjectphase stabilityen
dc.subjectmartensitic transformationen
dc.subjectCurie temperatureen
dc.subjectmagnetic anisotropyen
dc.titleFirst-principles study of Zn-doping effects on phase stability and magnetic anisotropy of Ni-Mn-Ga alloysen
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-163950en
sync.item.dbtypeVAVen
sync.item.insts2025.02.03 15:49:00en
sync.item.modts2025.01.17 15:17:21en
thesis.grantorVysoké učení technické v Brně. Fakulta strojního inženýrství. Ústav materiálových věd a inženýrstvícs
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