The effect of Stone–Thrower–Wales defects on mechanical properties of graphene sheets – A molecular dynamics study |
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| Affiliation: | 1. School of Mechanical and Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798, Singapore;2. International Center for Applied Mechanics, State Key Laboratory for Strength and Vibration of Mechanical Structures, Xi’an Jiaotong University, Xi’an 710049, People’s Republic of China;1. State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University, Changsha 410082, China;2. Department of Engineering Mechanics, College of Mechanical and Vehicle Engineering, Hunan University, Changsha 410082, China;3. College of Aerospace Engineering, Chongqing University, Chongqing 400044, China;4. Department of Mechanical Engineering, Chiba University, Chiba City 263-8522, Japan;5. Department of Nanomechanics, Tohoku University, Sendai 980-8579, Japan;1. School of Engineering, Brown University, Providence, RI 02912, United States;2. Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, PA 19104, United States;3. Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180, United States;4. Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180, United States;5. Department of Mechanical Engineering and Applied Mechanics, University of Pennsylvania, Philadelphia, PA 19104, United States |
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| Abstract: | The mechanical properties of graphene may be strongly affected by defects. In our work, the effects of the orientation and tilting angles of Stone–Thrower–Wales (STW, 5-7-7-5) defects on the mechanical properties of graphene have been investigated based on molecular dynamics simulations. When there is one centred STW defect including STW-1 defect and STW-2 defect, our study reveals that the orientation with respect to the chirality governs the mechanical properties of graphene. For STW-1 defective graphene, the strength of the armchair direction is much lower than that of zigzag direction. While the circumstance for STW-2 defective graphene is opposite, the strength of the armchair direction is much higher than the strength of the zigzag direction. Furthermore, when there is more than one STW defect, the mechanical properties of graphene depends on the tilting angle of STW defects. The breaking strength of graphene decreases with the increasing tilting angle. Our present work could provide significant insights into the effect of STW defects on the mechanical properties of graphene. |
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