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Please use this identifier to cite or link to this item: http://hdl.handle.net/1843/64157
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dc.creatorAnanias Borges Alencarpt_BR
dc.creatorAlan Barros de Oliveirapt_BR
dc.creatorHelio Chachampt_BR
dc.date.accessioned2024-02-19T12:54:59Z-
dc.date.available2024-02-19T12:54:59Z-
dc.date.issued2021-
dc.citation.volume33pt_BR
dc.citation.issue12pt_BR
dc.citation.spage1pt_BR
dc.citation.epage6pt_BR
dc.identifier.doihttps://doi.org/10.1088/1361-648x/abd5f5pt_BR
dc.identifier.issn1361-648Xpt_BR
dc.identifier.urihttp://hdl.handle.net/1843/64157-
dc.description.resumoWe investigate theoretically, through of first-principles calculations, the effect of the application of large in-plane uniaxial stress on single-layer of MoS2 , MoSe 2 , and MoSSe alloys. For stress applied along the zigzag (zz) direction, we predict an anomalous behavior near the point fracture. This behavior is characterized by the reorientation of the MoS2 structure along the applied stress from zz to armchair due to the formation of transient square-lattice regions in the crystal, with an apparent crystal rotation of 30 degrees. After reorientation, a large plastic deformation ε = √3 − 1 remains after the stress is removed. This behavior is also observed in MoSe2 and in MoSSe alloys. This phenomenon is observed both in stress-constrained geometry optimizations and in ab initio molecular dynamics simulations at finite temperature and applied stress.pt_BR
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológicopt_BR
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Geraispt_BR
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superiorpt_BR
dc.description.sponsorshipINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)pt_BR
dc.languageengpt_BR
dc.publisherUniversidade Federal de Minas Geraispt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.departmentICX - DEPARTAMENTO DE FÍSICApt_BR
dc.publisher.initialsUFMGpt_BR
dc.relation.ispartofJournal of Physics: Condensed Matter-
dc.rightsAcesso Restritopt_BR
dc.subjectAlloyspt_BR
dc.subjectDensity functional theorypt_BR
dc.subjectStrainpt_BR
dc.subject.otherLigaspt_BR
dc.subject.otherTeoria do funcional da densidadept_BR
dc.titleCrystal reorientation and plastic deformation of single-layer MoS2 and MoSe2 under uniaxial stresspt_BR
dc.typeArtigo de Periódicopt_BR
dc.url.externahttps://iopscience.iop.org/article/10.1088/1361-648X/abd5f5pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-9060-534Xpt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-6803-2223pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-5041-9094pt_BR
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