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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Haque, Aman
in Cooperation with on an Cooperation-Score of 37%
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Publications (6/6 displayed)
- 2023Heavy ion irradiation induced failure of gallium nitride high electron mobility transistors: effects of in-situ biasingcitations
- 2023Effect of simultaneous electrical and mechanical stressing on porosity of Ti<sub>3</sub>C<sub>2</sub>T <sub>x</sub> MXene films
- 2022Band Alignment of Al<sub>2</sub>O<sub>3</sub> on α-(Al<sub>x</sub>Ga<sub>1-x</sub>)<sub>2</sub>O<sub>3</sub>citations
- 2022Non-destructive depth-resolved characterization of residual strain fields in high electron mobility transistors using differential aperture x-ray microscopycitations
- 2021Defects and grain boundary effects in MoS<SUB>2</SUB>: A molecular dynamics studycitations
- 2020In Situ Transmission Electron Microscopy Observations of Forward Bias Degradation of Vertical Geometry β-Ga<sub>2</sub>O<sub>3</sub> Rectifierscitations
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article
Defects and grain boundary effects in MoS<SUB>2</SUB>: A molecular dynamics study
Abstract
Mechanical properties of low-temperature large area chemical vapor deposited (CVD) transition metal dichalcogenides such as MoS<SUB>2</SUB> are a function of crystallinity, which tends to deteriorate with the presence of grain boundaries (GBs) and defects. In this study, we report mechanical properties of polycrystalline as well as single crystal MoS<SUB>2</SUB> containing defects and dopant atoms. To investigate mechanical properties we adopted computational approach using classical molecular dynamics (MD) simulation. Our calculated mechanical properties such as tensile strength, Young's modulus of single-crystal MoS<SUB>2</SUB> are in good agreement with the existing literature and alter with the appearance of GBs and defects. Polycrystalline MoS<SUB>2</SUB> samples exhibit GB strengthening i.e., Hall-Petch effects. A detailed investigation of a specific type of GB tilted sample also shows GBs insensitive fracture behavior. A small amount of sulfur vacancy and oxygen doping (<2%) exhibit ductility in the sample at the expense of failure strength. We also notice local plastic deformation which yields ductility in the sample. Our present study shows the detailed mechanism behind the plastic deformation behavior of single as well as polycrystalline sample....