Transformation Paths from Cubic to Low-Symmetry Structures in Heusler Ni2MnGa Compound

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dc.contributor.authorZelený, Martincs
dc.contributor.authorStraka, Ladislavcs
dc.contributor.authorSozinov, Alexeics
dc.contributor.authorHeczko, Olegcs
dc.coverage.issue1cs
dc.coverage.volume8cs
dc.date.accessioned2020-08-04T11:03:13Z
dc.date.available2020-08-04T11:03:13Z
dc.date.issued2018-05-08cs
dc.description.abstractIn order to explain the formation of low-temperature phases in stoichiometric Ni2MnGa magnetic shape memory alloy, we investigate the phase transformation paths from cubic austenite with Heusler structure to low-symmetry martensitic structures. We used ab initio calculations combined with the generalized solid state nudged elastic band method to determine the minimum energy path and corresponding changes in crystal lattice. The four-, five-, and seven-layered modulated phases of martensite (4O, 10M, and 14M) are built as the relaxed nanotwinned non-modulated (NM) phase. Despite having a total energy larger than the other martensitic phases, the 10M phase will spontaneously form at 0 K, because there is no energy barrier on the path and the energy decreases with a large negative slope. Moreover, a similar negative slope in the beginning of path is found also for the transformation to the 6M premartensite, which appears as a local minimum on the path leading further to 10M martensite. Transformation paths to other structures exhibit more or less significant barriers in the beginning hindering such a transformation from austenite. These findings correspond to experiment and demonstrates that the kinetics of the transformation is decisive for the selection of the particular low-symmetry structure.en
dc.formattextcs
dc.format.extent1-8cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationScientific Reports. 2018, vol. 8, issue 1, p. 1-8.en
dc.identifier.doi10.1038/s41598-018-25598-zcs
dc.identifier.issn2045-2322cs
dc.identifier.other147302cs
dc.identifier.urihttp://hdl.handle.net/11012/179548
dc.language.isoencs
dc.publisherSpringer Naturecs
dc.relation.ispartofScientific Reportscs
dc.relation.urihttps://www.nature.com/articles/s41598-018-25598-zcs
dc.rightsCreative Commons Attribution 4.0 Internationalcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/2045-2322/cs
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/cs
dc.subjectMagnetic shape memory alloyen
dc.subjectmartensitic transformationen
dc.subjectab initio calculationen
dc.titleTransformation Paths from Cubic to Low-Symmetry Structures in Heusler Ni2MnGa Compounden
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-147302en
sync.item.dbtypeVAVen
sync.item.insts2020.08.04 13:03:13en
sync.item.modts2020.08.04 12:15:13en
thesis.grantorVysoké učení technické v Brně. Fakulta strojního inženýrství. Ústav materiálových věd a inženýrstvícs
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