Ab initio study of Ni2MnGa under shear deformation

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dc.contributor.authorZelený, Martincs
dc.contributor.authorStraka, Ladislavcs
dc.contributor.authorSozinov, Alexeics
dc.coverage.volume33cs
dc.date.issued2015-12-07cs
dc.description.abstractThe effect of shear deformation on Ni2MnGa magnetic shape memory alloy has been investigated using ab initio electronic structure calculations. We used the projector-augmented wave method for the calculations of total energies and stresses as functions of applied affine shear deformation. The studied nonmodulated martensite (NM) phase exhibits a tetragonally distorted L21 structure with c/a > 1. A large strain corresponding to simple shears in <100>{001}, <001>{100} and <010>{100} systems was applied to describe a full path between two equivalent NM lattices. We also studied <10-1>{101} shear which is related to twining of NM phase. Twin reorientation in this system is possible, because applied positive shear results in path with significantly smaller energetic barrier than for negative shear and for shears in other studied systems. When the full relaxation of lattice parameters is allowed, the barriers further strongly decrease and the structures along the twinning path can be considered as orthorhombic.en
dc.description.abstractThe effect of shear deformation on Ni2MnGa magnetic shape memory alloy has been investigated using ab initio electronic structure calculations. We used the projector-augmented wave method for the calculations of total energies and stresses as functions of applied affine shear deformation. The studied nonmodulated martensite (NM) phase exhibits a tetragonally distorted L21 structure with c/a > 1. A large strain corresponding to simple shears in <100>{001}, <001>{100} and <010>{100} systems was applied to describe a full path between two equivalent NM lattices. We also studied <10-1>{101} shear which is related to twining of NM phase. Twin reorientation in this system is possible, because applied positive shear results in path with significantly smaller energetic barrier than for negative shear and for shears in other studied systems. When the full relaxation of lattice parameters is allowed, the barriers further strongly decrease and the structures along the twinning path can be considered as orthorhombic.en
dc.formattextcs
dc.format.extent05006-1-05006-6cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationMATEC web of conferences. 2015, vol. 33, p. 05006-1-05006-6.en
dc.identifier.doi10.1051/matecconf/20153305006cs
dc.identifier.isbn978-2-7598-1925-6cs
dc.identifier.issn2274-7214cs
dc.identifier.orcid0000-0001-6715-4088cs
dc.identifier.other119227cs
dc.identifier.researcheridC-5602-2013cs
dc.identifier.scopus57076741200cs
dc.identifier.urihttp://hdl.handle.net/11012/201033
dc.language.isoencs
dc.publisherEDP Sciencescs
dc.relation.ispartofMATEC web of conferencescs
dc.relation.urihttp://www.esomat.org/articles/matecconf/abs/2015/14/matecconf_esomat2015_05006/matecconf_esomat2015_05006.htmlcs
dc.rightsCreative Commons Attribution 4.0 Internationalcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/2274-7214/cs
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/cs
dc.subjectMagnetic shape memory alloysen
dc.subjectmartensitic phase transitionsen
dc.subjectshear deformationen
dc.subjectab initio calculationsen
dc.subjectMagnetic shape memory alloys
dc.subjectmartensitic phase transitions
dc.subjectshear deformation
dc.subjectab initio calculations
dc.titleAb initio study of Ni2MnGa under shear deformationen
dc.title.alternativeAb initio study of Ni2MnGa under shear deformationen
dc.type.driverconferenceObjecten
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-119227en
sync.item.dbtypeVAVen
sync.item.insts2025.10.14 14:52:09en
sync.item.modts2025.10.14 10:07:56en
thesis.grantorVysoké učení technické v Brně. Fakulta strojního inženýrství. Ústav materiálových věd a inženýrstvícs
thesis.grantorVysoké učení technické v Brně. . Masarykova Univerzita v Brněcs
thesis.grantorVysoké učení technické v Brně. . Helsinki University of Technologycs
thesis.grantorVysoké učení technické v Brně. . Lappeenranta University of Technologycs
thesis.grantorVysoké učení technické v Brně. Fakulta strojního inženýrství. Divize progresívních kovových materiálůcs
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