Crystal reorientation and plastic deformation of single-layer MoS and MoSe under uniaxial stress.

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dc.contributor.authorAlencar, Ananias Borges
dc.contributor.authorOliveira, Alan Barros de
dc.contributor.authorChacham, Helio
dc.date.accessioned2022-03-03T19:23:06Z
dc.date.available2022-03-03T19:23:06Z
dc.date.issued2021pt_BR
dc.description.abstractWe investigate theoretically, through of first-principles calculations, the effect of the application of large in-plane uniaxial stress on single-layer of MoS2, MoSe2, 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.identifier.citationALENCAR, A. B.; OLIVEIRA, A. B. de; CHACHAM, H. Crystal reorientation and plastic deformation of single-layer MoS and MoSe under uniaxial stress. Journal of Physics-Condensed Matter, v. 33, artigo 125401, 2021. Disponível em: <https://iopscience.iop.org/article/10.1088/1361-648X/abd5f5>. Acesso em: 25 ago. 2021.pt_BR
dc.identifier.doihttps://doi.org/10.1088/1361-648X/abd5f5pt_BR
dc.identifier.issn1361-648X
dc.identifier.urihttp://www.repositorio.ufop.br/jspui/handle/123456789/14628
dc.identifier.uri2https://iopscience.iop.org/article/10.1088/1361-648X/abd5f5pt_BR
dc.language.isoen_USpt_BR
dc.rightsrestritopt_BR
dc.subjectAlloyspt_BR
dc.subjectStrainpt_BR
dc.titleCrystal reorientation and plastic deformation of single-layer MoS and MoSe under uniaxial stress.pt_BR
dc.typeArtigo publicado em periodicopt_BR
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