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Open AccessArticle

Phase Transition of Single-Layer Molybdenum Disulfide Nanosheets under Mechanical Loading Based on Molecular Dynamics Simulations

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School of Mechanical Engineering and Automation, Fuzhou University, Fuzhou 350108, China
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Fujian Key Laboratory of Medical Instrumentation and Pharmaceutical Technology, Fuzhou 350108, China
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Fujian Collaborative Innovation Center of High-End Manufacturing Equipment, Fuzhou 350108, China
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Fujian Province Special Equipment Inspection Institute, Fuzhou 35002, China
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BAK Power Battery Company, Shenzhen 518000, China
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School of Mechano-Electronic Engineering, Xidian University, Xi’an 710071, China
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Authors to whom correspondence should be addressed.
Materials 2018, 11(4), 502; https://doi.org/10.3390/ma11040502
Received: 11 February 2018 / Revised: 10 March 2018 / Accepted: 22 March 2018 / Published: 27 March 2018
The single-layer molybdenum disulfide (SLMoS2) nanosheets have been experimentally discovered to exist in two different polymorphs, which exhibit different electrical properties, metallic or semiconducting. Herein, molecular dynamics (MD) simulations of nanoindentation and uniaxial compression were conducted to investigate the phase transition of SLMoS2 nanosheets. Typical load–deflection curves, stress–strain curves, and local atomic structures were obtained. The loading force decreases sharply and then increases again at a critical deflection under the nanoindentation, which is inferred to the phase transition. In addition to the layer thickness, some related bond lengths and bond angles were also found to suddenly change as the phase transition occurs. A bell-like hollow, so-called residual deformation, was found to form, mainly due to the lattice distortion around the waist of the bell. The effect of indenter size on the residual hollow was also analyzed. Under the uniaxial compression along the armchair direction, a different phase transition, a uniformly quadrilateral structure, was observed when the strain is greater than 27.7%. The quadrilateral structure was found to be stable and exhibit metallic conductivity in view of the first-principle calculation. View Full-Text
Keywords: MoS2; phase transition; molecular dynamics; nanoindentation; uniaxial compression MoS2; phase transition; molecular dynamics; nanoindentation; uniaxial compression
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MDPI and ACS Style

Pang, H.; Li, M.; Gao, C.; Huang, H.; Zhuo, W.; Hu, J.; Wan, Y.; Luo, J.; Wang, W. Phase Transition of Single-Layer Molybdenum Disulfide Nanosheets under Mechanical Loading Based on Molecular Dynamics Simulations. Materials 2018, 11, 502.

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