The Effect of 555-777 Defect on Mechanical Properties of Graphene Nanoribbon

Abstract:

In this study, the effects of 555-777 defect on Young’s modulus, fracture strength and fracture strain of armchair graphene nanoribbons (AGNRs) and zigzag graphene nanoribbons (ZGNRs) were investigated by using Molecular Dynamics simulations under uniaxial tension. The simulation results show that 555-777 defect significantly reduces the fracture strength and fracture strain of AGNRs and ZGNRs, but has little effect on Young's modulus. The influence of 555-777 defect on the mechanical properties of AGNRs is greater than that of ZGNRs. This study provides a better understanding of mechanical properties of graphene nanoribbons.

• Periodical: Materials Science Forum (Volume 1032)
• Pages: 67-72
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.1032.67
• Online since: May 2021
• Authors: Xiao Fei Ma, Xue Mei Sun, Rui Wang, Shuai Li*
• Keywords: Graphene Nanoribbons, Mechanical Properties, Molecular Dynamic

References

[1] Novoselov, Kostya S, Andre K Geim, Sergei V Morozov, D Jiang, Y Zhang, Sergey V Dubonos, Irina V Grigorieva, and Alexandr A Firsov. Electric Field Effect in Atomically Thin Carbon Films., science 306, no. 5696 (2004): 666-69.

DOI: 10.1126/science.1102896

[2] Liu, Fang, Pingbing Ming, and Ju Li. Ab Initio Calculation of Ideal Strength and Phonon Instability of Graphene under Tension., Physical Review B 76, no. 6 (2007): 064120.

DOI: 10.1103/physrevb.76.064120

[3] Lee, Changgu, Xiaoding Wei, Jeffrey W Kysar, and James Hone. Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene., science 321, no. 5887 (2008): 385-88.

DOI: 10.1126/science.1157996

[4] Wang, Shuaiwei, Baocheng Yang, Shouren Zhang, Jinyun Yuan, Yubing Si, and Houyang Chen. Mechanical Properties and Failure Mechanisms of Graphene under a Central Load., ChemPhysChem 15, no. 13 (2014): 2749-55.

DOI: 10.1002/cphc.201402258

[5] Wei, Y., J. Wu, H. Yin, X. Shi, R. Yang, and M. Dresselhaus. The Nature of Strength Enhancement and Weakening by Pentagon-Heptagon Defects in Graphene., Nat Mater 11, no. 9 (2012): 759-63.

DOI: 10.1038/nmat3370

[6] Zhou, Qingxiao, Yongjian Tang, Chaoyang Wang, Zhibing Fu, and Hong Zhang. Electronic and Magnetic Properties of Transition-Metal Atoms Absorbed on Stone–Wales Defected Graphene Sheet: A Theory Study., Computational Materials Science 81 (2014): 348-52.

DOI: 10.1016/j.commatsci.2013.08.032

[7] Fu, Yin, Tarek Ragab, and Cemal Basaran. The Effect of Stone-Wales Defects on the Mechanical Behavior of Graphene Nano-Ribbons., Computational Materials Science 124 (2016): 142-50.

DOI: 10.1016/j.commatsci.2016.07.022

[8] Sun, Linlin, Liu Chu, Jiajia Shi, and Eduardo Souza de Cursi. The Impacts of Random Distributed Vacancy Defects in Steady-State Thermal Conduction of Graphene., Applied Sciences 9, no. 11 (2019).

DOI: 10.3390/app9112363

[9] Xie, Lu, Tingwei Sun, Chenwei He, Haojie An, Qin Qin, and Qing Peng. Effect of Angle, Temperature and Vacancy Defects on Mechanical Properties of Psi-Graphene., Crystals 9, no. 5 (2019).

DOI: 10.3390/cryst9050238

[10] Yazyev, Oleg V, and Steven G Louie. Topological Defects in Graphene: Dislocations and Grain Boundaries., Physical Review B 81, no. 19 (2010): 195420.

DOI: 10.1103/physrevb.81.195420

[11] [11] Balasubramanian, K., T. Biswas, P. Ghosh, S. Suran, A. Mishra, R. Mishra, R. Sachan, M. Jain, M. Varma, R. Pratap, and S. Raghavan. Reversible Defect Engineering in Graphene Grain Boundaries., Nat Commun 10, no. 1 (2019): 1090.

DOI: 10.1038/s41467-019-09000-8

[12] Jeong, Byoung Wook, Jisoon Ihm, and Gun-Do Lee. Stability of Dislocation Defect with Two Pentagon-Heptagon Pairs in Graphene., Physical Review B 78, no. 16 (2008).

DOI: 10.1103/physrevb.78.165403

[13] Cretu, O., A.V. Krasheninnikov, J.A. Rodriguez-Manzo, L. Sun, R.M. Nieminen, and F. Banhart. Migration and Localization of Metal Atoms on Strained Graphene., Phys Rev Lett 105, no. 19 (2010): 196102.

DOI: 10.1103/physrevlett.105.196102

[14] Wang, Lu, Jianfeng Jin, Jingyi Cao, Peijun Yang, and Qing Peng. Interaction of Edge Dislocations with Graphene Nanosheets in Graphene/Fe Composites., Crystals 8, no. 4 (2018): 160.

DOI: 10.3390/cryst8040160

[15] Zandiatashbar, Ardavan, Gwan-Hyoung Lee, Sung Joo An, Sunwoo Lee, Nithin Mathew, Mauricio Terrones, Takuya Hayashi, Catalin R Picu, James Hone, and Nikhil Koratkar. Effect of Defects on the Intrinsic Strength and Stiffness of Graphene., Nature Communications 5 (2014): 3186.

DOI: 10.1038/ncomms4186

[16] Zhang, Ji, Tarek Ragab, and Cemal Basaran. Comparison of Fracture Behavior of Defective Armchair and Zigzag Graphene Nanoribbons., International Journal of Damage Mechanics 28, no. 3 (2019): 325-45.

DOI: 10.1177/1056789518764282

[17] Cao, Qiang, Xiao Geng, Huaipeng Wang, Pengjie Wang, Aaron Liu, Yucheng Lan, and Qing Peng. A Review of Current Development of Graphene Mechanics., Crystals 8, no. 9 (2018): 357.

DOI: 10.3390/cryst8090357

[18] Lei, Shuting, Qiang Cao, Xiao Geng, Yang Yang, Sheng Liu, and Qing Peng. The Mechanical Properties of Defective Graphyne., Crystals 8, no. 12 (2018): 465.

DOI: 10.3390/cryst8120465

[19] Wu, Guo-xun, Chenliang Li, Yu-hang Jing, Chao-ying Wang, Yong Yang, and Zhen-qing Wang. Electronic Transport Properties of Graphene Nanoribbon Heterojunctions with 5–7–5 Ring Defect., Computational Materials Science 95 (2014): 84-88.

DOI: 10.1016/j.commatsci.2014.07.023

[20] Mortazavi, Bohayra, and Saïd Ahzi. Thermal Conductivity and Tensile Response of Defective Graphene: A Molecular Dynamics Study., Carbon 63 (2013): 460-70.

DOI: 10.1016/j.carbon.2013.07.017

[21] Li, Maoyuan, Tianzhengxiong Deng, Bing Zheng, Yun Zhang, Yonggui Liao, and Huamin Zhou. Effect of Defects on the Mechanical and Thermal Properties of Graphene., Nanomaterials 9, no. 3 (2019): 347.

DOI: 10.3390/nano9030347

[22] Robertson, Alex W, and Jamie H Warner. Atomic Resolution Imaging of Graphene by Transmission Electron Microscopy., Nanoscale 5, no. 10 (2013): 4079-93.

DOI: 10.1039/c3nr00934c