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Publication Type : Conference Paper
Publisher : Springer
Source : International Conference on Applied Mechanical Engineering Research (ICAMER 2019), NIT Warangal, 2019
Url : https://link.springer.com/chapter/10.1007/978-981-15-1201-8_60
Campus : Coimbatore
School : School of Artificial Intelligence - Coimbatore
Center : Computational Engineering and Networking
Year : 2019
Abstract : The present study uses the molecular dynamics approach to study the various defects available in graphene sheet and also to record its effect on the strength and stiffness of graphene. The graphene sheet is uniaxially deformed in its armchair and zigzag direction. In order to examine the fracture behaviour of defective graphene, molecular dynamics (MD) simulations based on AIREBO interatomic potential field and Nose-Hoover thermostat and barostat techniques are implemented. The present study shows that with the introduction of the defects, the fracture/yield strength of graphene reduces up to some extent in both of its direction. However, the presence of crack reduces the strength of graphene significantly more. Further, the study also concludes that the graphene withholds much higher stress when loaded in its zigzag direction in comparison with loading it in armchair direction.
Cite this Research Publication : Kritesh Kumar Gupta, Aditya Roy & Sudip Dey, "Comparative study of various defects in monolayer graphene using molecular dynamics simulation," International Conference on Applied Mechanical Engineering Research (ICAMER 2019), NIT Warangal, 2019