Crystal reorientation and plastic deformation of single-layer MoS2 and MoSe2 under uniaxial stress
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Universidade Federal de Minas Gerais
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Resumo
We 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.
Abstract
Assunto
Ligas, Teoria do funcional da densidade
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Alloys, Density functional theory, Strain
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https://iopscience.iop.org/article/10.1088/1361-648X/abd5f5