Mechanical Properties of Perfect and Defective Zigzag Single-Walled
Carbon Nanotubes Under Axial Compression

doi:10.1007/s12204-012-1323-8

Abstract

Abstract: Axial buckling behavior of perfect and defective zigzag single-walled carbon nanotubes (SWCNTs) is studied by molecular dynamics (MD) simulations. Different effects of three typical categories of defect on the axial buckling properties of SWCNTs are investigated. MD simulation results show that the buckling behavior of defective tubes is quite different from the perfect tube. The critical buckling load of zigzag SWCNTs is significantly reduced with different defect appeared in the tube wall, and the effective elastic modulus are also slightly but distinguishingly influenced by individual defect. It is revealed that an Stone-Thrower-Wales defect could induce greater decrease of the rigidity a single vacancy defect or a double vacancies one. The harmful effects of defects do not depend simply on the size of the defective area, but related strongly to the buckling modes of the defective SWCNTs which specifically differ from each other due to the different defect structures.

Key words: carbon nanotubes| defect| Stone-Thrower-Wales| vacancy| molecular dynamics

摘要： Axial buckling behavior of perfect and defective zigzag single-walled carbon nanotubes (SWCNTs) is studied by molecular dynamics (MD) simulations. Different effects of three typical categories of defect on the axial buckling properties of SWCNTs are investigated. MD simulation results show that the buckling behavior of defective tubes is quite different from the perfect tube. The critical buckling load of zigzag SWCNTs is significantly reduced with different defect appeared in the tube wall, and the effective elastic modulus are also slightly but distinguishingly influenced by individual defect. It is revealed that an Stone-Thrower-Wales defect could induce greater decrease of the rigidity a single vacancy defect or a double vacancies one. The harmful effects of defects do not depend simply on the size of the defective area, but related strongly to the buckling modes of the defective SWCNTs which specifically differ from each other due to the different defect structures.

关键词: carbon nanotubes| defect| Stone-Thrower-Wales| vacancy| molecular dynamics

CLC Number:

O 34

XIN Hao1 (辛浩), HAN Qiang2,3* (韩强). Mechanical Properties of Perfect and Defective Zigzag Single-Walled Carbon Nanotubes Under Axial Compression[J]. Journal of shanghai Jiaotong University (Science), 2012, 17(5): 545-551.

References

[1] Krishnan A, Dujardin E, Ebbesen T W, et al.Young’s modulus of single-walled nanotubes [J]. Physical Review B, 1998, 58(20): 14013-14019.
[2] Lu J P. Elastic properties of carbon nanotubes and nanoropes [J]. Physical Review Letters, 1997, 79(7):1297-1300.
[3] Hashimoto A, Suenaga K, Gloter A, et al. Direct evidence for atomic defects in graphene layers [J].Nature, 2004, 430(7002): 870-873.
[4] Chowdhury S C, Okabe T. Computer simulation of carbon nanotube pull-out from polymer by the molecular dynamics method [J]. Composites. Part A: Applied Science and Manufacturing, 2007, 38(3): 747-754.
[5] Xin H, Han Q, Yao X H. Buckling and axially compressive properties of perfect and defective singlewalled carbon nanotubes [J]. Carbon, 2007, 45(13):2486-2495.
[6] Xin H, Han Q, Yao X H. Buckling of defective singlewalled and double-walled carbon nanotubes under axial compression by molecular dynamics simulation [J].Composites Science and Technology, 2008, 68(7-8):1809-1814.
[7] Xin H, Han Q. The strain rate effect of perfect and defective single-walled carbon nanotubes under axial compression [J]. Journal of Computational and Theoretical Nanoscience, 2012, 9(3): 371-378.
[8] Brenner D W. Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films [J]. Physical Review B, 1990, 42(15):9458-9471.
[9] Mayo S L, Olafson B D, GoddardW A III. Dreiding:a generic force field for molecular simulations [J].Journal of Physical Chemistry, 1990, 94(26): 8897-8909.
[10] Sears A, Batra R C. Macroscopic properties of carbon nanotubes from molecular- mechanics simulations [J]. Physical Review B, 2004, 69(23): 235406-235415.

[11] Walther J H, Jaffe R, Halicioglu T, et al. Carbon nanotubes in water: Structural characteristics and energetics [J]. Journal of Physical Chemistry B, 2001,105(41): 9980-9987.
[12] Rappe A K, Casewit C J, Golwell K S, et al. Uff,a full periodic table force field for molecular mechanics and molecular dynamics simulations [J]. Journal of the American Chemical Society, 1992, 114(25): 10024-10035.
[13] Hess B, Carsten K, Lindahl E, et al. GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation [J]. Journal of Chemical Theory and Computation, 2008, 4(3): 435-447.

[1]	Xiao Wenbo, Xiong Jiakai, Yu Lesheng, He Yinshui, Ma Guohong. Weld Defect Monitoring Based on Two-Stage Convolutional Neural Network [J]. J Shanghai Jiaotong Univ Sci, 2025, 30(2): 291-299.
[2]	Liu Weihong, Liu Qingran. Novel Compact Dual-Band Bandpass Filter Based on Multilayer Liquid Crystal Polymer Substrate [J]. J Shanghai Jiaotong Univ Sci, 2025, 30(2): 233-238.
[3]	LIU Weihong, CHEN Yuan, HUANG Qian, LIU Qingran. Compact Integrated Lumped-Element Bandpass Filter Loaded with Defected Ground Structure Based on Multilayer Liquid Crystal Polymer Substrate [J]. J Shanghai Jiaotong Univ Sci, 2025, 30(2): 227-232.
[4]	LIU Jianxin, PAN Ruru, ZHOU Jian. Unsupervised Fabric Defect Detection Based on Under-Complete Dictionary Reconstruction [J]. Journal of Shanghai Jiao Tong University, 2025, 59(2): 283-292.
[5]	Juan Zhang, Xiaofei Ji, Xiaoting Wang, Liujiang Zhang, Leyu Bi, Zhenhuang Su, Xingyu Gao, Wenjun Zhang, Lei Shi, Guoqing Guan, Abuliti Abudula, Xiaogang Hao, Liyou Yang, Qiang Fu, Alex K.-Y. Jen, Linfeng Lu. Efficient and Stable Inverted Perovskite Solar Modules Enabled by Solid-Liquid Two-Step Film Formation [J]. Nano-Micro Letters, 2024, 16(1): 190-.
[6]	Jingjing Liu, Biao Shi, Qiaojing Xu, Yucheng Li, Yuxiang Li, Pengfei Liu, Zetong SunLi, Xuejiao Wang, Cong Sun, Wei Han, Diannan Li, Sanlong Wang, Dekun Zhang, Guangwu Li, Xiaona Du, Ying Zhao, Xiaodan Zhang. Textured Perovskite/Silicon Tandem Solar Cells Achieving Over 30% Efficiency Promoted by 4-Fluorobenzylamine Hydroiodide [J]. Nano-Micro Letters, 2024, 16(1): 189-.
[7]	Fuyu Chen, Bai-Qing Zhao, Kaifeng Huang, Xiu-Fen Ma, Hong-Yi Li, Xie Zhang, Jiang Diao, Jili Yue, Guangsheng Huang, Jingfeng Wang, Fusheng Pan. Dual-Defect Engineering Strategy Enables High-Durability Rechargeable Magnesium-Metal Batteries [J]. Nano-Micro Letters, 2024, 16(1): 184-.
[8]	Yirong Wang, Yaohui Cheng, Chunchun Yin, Jinming Zhang, Jingxuan You, Jizheng Wang, Jinfeng Wang, Jun Zhang. Manipulating Crystal Growth and Secondary Phase PbI₂ to Enable Efficient and Stable Perovskite Solar Cells with Natural Additives [J]. Nano-Micro Letters, 2024, 16(1): 183-.
[9]	Yu-Ying Shi, Si-Yuan Liao, Qiao-Feng Wang, Xin-Yun Xu, Xiao-Yun Wang, Xin-Yin Gu, You-Gen Hu, Peng-Li Zhu, Rong Sun, Yan-Jun Wan. Enhancing the Interaction of Carbon Nanotubes by Metal-Organic Decomposition with Improved Mechanical Strength and Ultra-Broadband EMI Shielding Performance [J]. Nano-Micro Letters, 2024, 16(1): 134-.
[10]	WU Xingl(武星), ZHANG Qingfeng(张庆丰), WANG Jianjia(王健嘉), YAO Junfeng(姚骏峰), Guo Yike.(郭毅可). Multiple Detection Model Fusion Framework for Printed Circuit Board Defect Detection [J]. J Shanghai Jiaotong Univ Sci, 2023, 28(6): 717-727.
[11]	BAI Xiongfei, GONG Shuicheng, LI Xuesong, XU Bo, YANG Xiaoli, WANG Mingyan. Defect Classification of Weld Metallographic Structure Based on Data Augmentation of Poisson Fusion [J]. Journal of Shanghai Jiao Tong University, 2023, 57(10): 1316-1328.
[12]	WANG Bing, PI Gang, CHEN Wencheng, XIE Haifeng, SHI Xiangling. Deep Learning Based Surface Defect Detection Method of Flexible Solar Array Hinge [J]. Air & Space Defense, 2023, 6(1): 96-101.
[13]	ZHENG Gaoyuan, ZHAO Yixi, CUI Junhui. Formation Law of Surface Defects in Stretch-Bending Formamtion of Aluminum Trim Strip for Automobile Body [J]. Journal of Shanghai Jiao Tong University, 2022, 56(1): 53-61.
[14]	YAO Zhenwei. How Does the Concept of Topological Defect Advance the Understanding of Condensed Matters? [J]. Journal of Shanghai Jiao Tong University, 2021, 55(Sup.1): 106-107.
[15]	JIANG Taoran (姜陶然), YU Zheyuan (俞哲元), YUAN Jie (袁捷), XU Liang (徐梁), DUAN Huichuang (段惠川), ZHOU Sizheng (周思政), CAO Dejun(曹德君), WEI Min (韦敏). Workflow and Principles for Precisely Designing a Custom-Made Polyetheretherketone Implant Applied in Irregular Craniofacial Bone Defects [J]. J Shanghai Jiaotong Univ Sci, 2021, 26(3): 404-410.

Mechanical Properties of Perfect and Defective Zigzag Single-Walled Carbon Nanotubes Under Axial Compression

Mechanical Properties of Perfect and Defective Zigzag Single-Walled Carbon Nanotubes Under Axial Compression

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles 0

Metrics

Comments