Crystal reorientation and plastic deformation of single-layer MoS2 and MoSe2 under uniaxial stress

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dc.creatorAnanias Borges Alencar
dc.creatorAlan Barros de Oliveira
dc.creatorHelio Chacham
dc.date.accessioned2024-02-19T12:54:59Z
dc.date.accessioned2025-09-09T00:57:53Z
dc.date.available2024-02-19T12:54:59Z
dc.date.issued2021
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.description.sponsorshipINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)
dc.identifier.doihttps://doi.org/10.1088/1361-648x/abd5f5
dc.identifier.issn1361-648X
dc.identifier.urihttps://hdl.handle.net/1843/64157
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofJournal of Physics: Condensed Matter
dc.rightsAcesso Restrito
dc.subjectLigas
dc.subjectTeoria do funcional da densidade
dc.subject.otherAlloys
dc.subject.otherDensity functional theory
dc.subject.otherStrain
dc.titleCrystal reorientation and plastic deformation of single-layer MoS2 and MoSe2 under uniaxial stress
dc.typeArtigo de periódico
local.citation.epage6
local.citation.issue12
local.citation.spage1
local.citation.volume33
local.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.
local.identifier.orcidhttps://orcid.org/0000-0002-9060-534X
local.identifier.orcidhttps://orcid.org/0000-0002-6803-2223
local.identifier.orcidhttps://orcid.org/0000-0001-5041-9094
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://iopscience.iop.org/article/10.1088/1361-648X/abd5f5

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