吉林大学学报(工学版) ›› 2013, Vol. 43 ›› Issue (06): 1558-1565.doi: 10.7964/jdxbgxb201306021

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Molecular dynamics simulation of nanoindentation of single-layer graphene sheet

ZHANG Lin, ZHAO Hong-wei, YANG Yi-han, MA Zhi-chao, HUANG Hu, MA Zhi-chao   

  1. College of Mechanical Science and Engineering, Jilin University, Changchun 130022, China
  • Received:2012-12-13 Online:2013-11-01 Published:2013-11-01

Abstract:

The nanoindentation of single-layer graphene sheets is simulated using molecular dynamics simulation. The nano-mechanical properties and failure mechanisms of single-layer graphene sheets are investigated at atomic scale. A typical load-displacement curve is obtained and the influences of the radii of indenter and graphene, temperature and different boundary conditions on the simulation results are analyzed. Observation of the deformation process shows that, when the indenter displacement reaches a critical depth, hc, the single-layer graphene sheet undergoes plastic ripping damage due to the atomic bond breaking beneath the indenter. Further analysis of the stress distribution on the graphene around the destruction area reveals that, when a gap is generated on the graphene, the maximum stress decreases rapidly and a homogenization distribution occurs. In addition, repeated loading-unloading processes are performed on the graphene sheet. When the penetration depth is less than the critical value, hc, the sheet undergoes an entire elastic deformation. However, when penetration depth is larger than hc, the deformed hexagon beneath the indenter can not be fully restored to the original state. Easier deformation of graphene may initiate from these bonds, which in turn, results in significant decrease in strength and deformation of the graphene. In addition, the elastic modulus and deformation mechanism of the graphene sheet are strongly dependent on the temperature. The rise of temperature leads to the decrease in the elastic modulus and the failure limit to some extent. Different radii of the single-layer graphene sheets affect the critical penetration depth on nanoindentation. This is due to the homogenization distribution of deformation in a wide range on graphene sheet. But it has a little effect on the elastic modulus and failure stress.

Key words: non-metallic material mechanical properties, single grapheme sheet, molecular dynamics, nanoindentation, stress distribution

CLC Number: 

  • TB332

[1] Geim A K, Novoselov K S. The rise of graphene[J]. Nature Materials, 2007, 6(3):183-191.

[2] 中国科学院. 2008科学发展报告[M]. 北京: 科学出版社, 2008: 33-38.

[3] 韩同伟, 贺鹏飞, 王健, 等. 石墨烯拉伸力学性能温度相关性的数值模拟[J]. 同济大学学报:自然科学版, 2009(12): 1638-1672. Han Tong-wei, He Peng-fei, Wang Jian, et al. Numerical simulation of temperature dependence of tensile mechanical properties for single graphene sheet[J]. Journal of Tongji University (Natural Science), 2009(12): 1638-1672.

[4] Sakhaee-Pour A.Elastic properties of single-layered graphene sheet[J].Solid State Commun,2009,149(1-2):91-95.

[5] Sakhaee-Pour A. Elastic buckling of single-layered graphene sheet[J]. Computational Materials Science, 2009, 45(2): 266-270.

[6] Shen L, Shen H S, Zhang C L. Temperature-dependent elastic, properties of single layer graphene sheets[J]. Materials & Design, 2010, 31(9): 4445-4449.

[7] Frank I W,Tanenbaum D M, Van der zande A M,et al.Mechanical properties of suspended graphene sheets[J].Journal of Vacuum Science & Technology B:Microelectronics and Nanometer Structures,2007,25(6):2558-2561.

[8] Novoselov K S, Geim A K, Morozov S V, et al. Electric field effect in atomically thin carbon films[J]. Science, 2004, 306(5696): 666-669.

[9] Jones J E.On the determination of molecular fields.II.From the equation of state of a gas[J].Proceedings of the Royal Society of London,Series A,Containing Papers of a Mathematical and Physical Character,1924,106(738):463-477.

[10] Tersoff J. Empirical interatomic potential for carbon with applications to amorphous carbon[J]. Physical Review Letter, 1988, 61(25): 2879-2882.

[11] Zhou M. A new look at the atomic level virial stress: on continuum-molecular system equivalence[J]. R Soc Lond Proc A,2003, 459(2037): 2347-2392.

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