Molecular dynamics simulations and continuum modeling of temperature and strain rate dependent fracture strength of graphene with vacancy defects

Journal of Applied Mechanics, Transactions ASME

Volumn 81, Issue 8, 2014, Pages

  Dewapriya, M A N ^a   Rajapakse, R K N D ^a  

^a SIMON FRASER UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; FRACTURE MECHANICS; GRAPHENE; MOLECULAR DYNAMICS; STRAIN RATE; VACANCIES;

CONTINUUM FRACTURE; CONTINUUM MODELING; ELEVATED TEMPERATURE; ENERGY DISSIPATION RATE; MOLECULAR DYNAMICS SIMULATIONS; SINGULAR STRESS FIELD; STRAIN-RATE-DEPENDENT; VACANCY CONCENTRATION;

FRACTURE TOUGHNESS;

EID: 84901990033     PISSN: 00218936     EISSN: 15289036     Source Type: Journal    
DOI: 10.1115/1.4027681     Document Type: Article

References (39)

1. Lee, C., Wei, X., Kysar, J. W., and Hone, J., 2008, "Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene," Science, 321(5887), pp. 385-388. (Pubitemid 352029970)
2. Singh, V., Irfan, B., Subramanian, G., Solanki, H. S., Sengupta, S., Dubey, S., Kumar, A., Ramakrishnan, S., and Deshmukh, M. M., 2012, "Coupling Between Quantum Hall State and Electromechanics in Suspended Graphene Resonator," Appl. Phys. Lett., 100(23), p. 233103.
3. Klimov, N. N., Jung, S., Zhu, S. Z., Li, T., Wright, C. A., Solares, S. D., Newell, D. B., Zhitenev, N. B., and Stroscio, J. A., 2012, "Electromechanical Properties of Graphene Drumheads," Science, 336(6088), pp. 1557-1561.
4. Espinosa-Ortega, T., Luk'yanchuk, I. A., and Rubo, Y. G., 2013, "Magnetic Properties of Graphene Quantum Dots," Phys. Rev. B, 87(20), p. 205434.
5. Chen, C., Rosenblatt, S., Bolotin, K. I., Kalb, W., Kim, P., Kymissis, I., Stormer, H. L., Heinz, T. F., and Hone, J., 2009, "Performance of Monolayer Graphene Nanomechanical Resonators With Electrical Readout," Nat. Nanotechnol., 4(12), pp. 861-867.
6. Chen, C. Y., Lee, S., Deshpande, V. V., Lee, G. H., Lekas, M., Shepard, K., and Hone, J., 2013, "Graphene Mechanical Oscillators With Tunable Frequency," Nat. Nanotechnol., 8(12), pp. 923-927.
7. Novoselov, K. S., Fal'ko, V. I., Colombo, L., Gellert, P. R., Schwab, M. G., and Kim, K., 2012, "A Roadmap for Graphene," Nature, 490(7419), pp. 192-200.
8. Banhart, F., Kotakoski, J., and Krasheninnikov, A. V., 2011, "Structural Defects in Graphene," ACS Nano, 5(1), pp. 26-41.
9. Gao, L. B., Ni, G. X., Liu, Y. P., Liu, B., Neto, A. H. C., and Loh, K. P., 2014, "Face-To-Face Transfer of Wafer-Scale Graphene Films," Nature, 505(7482), pp. 190-194.
10. Zandiatashbar, A., Lee, G. H., An, S. J., Lee, S., Mathew, N., Terrones, M., Hayashi, T., Picu, C. R., Hone, J., and Koratkar, N., 2014, "Effect of Defects on the Intrinsic Strength and Stiffness of Graphene," Nat. Commun., 5, p. 3186.
11. Kotakoski, J., Krasheninnikov, A. V., Kaiser, U., and Meyer, J. C., 2011, "From Point Defects in Graphene to Two-Dimensional Amorphous Carbon," Phys. Rev. Lett., 106(10), p. 105055.
12. Datta, D., Li, J. W., and Shenoy, V. B., 2014, "Defective Graphene as a High-Capacity Anode Material for Na- and Ca-Ion Batteries," ACS Appl. Mater. Interfaces, 6(3), pp. 1788-1795.
13. Rafiee, M. A., Rafiee, J., Srivastava, I., Wang, Z., Song, H. H., Yu, Z. Z., and Koratkar, N., 2010, "Fracture and Fatigue in Graphene Nanocomposites," Small, 6(2), pp. 179-183.
14. Zhu, S., and Li, T., 2014, "Wrinkling Instability of Graphene on Substrate-Supported Nanoparticles," ASME J. Appl. Mech., 81(6), p. 061008.
15. Carpenter, C., Maroudas, D., and Ramasubramaniam, A., 2013, "Mechanical Properties of Irradiated Single-Layer Graphene," Appl. Phys. Lett., 103(1), p. 013102.
16. Xu, L. Q., Wei, N., and Zheng, Y. P., 2013, "Mechanical Properties of Highly Defective Graphene: From Brittle Rupture to Ductile Fracture," Nanotechnology, 24(50), p. 505703.
17. Zhao, H., and Aluru, N. R., 2010, "Temperature and Strain-Rate Dependent Fracture Strength of Graphene," J. Appl. Phys., 108(6), p. 064321.
18. Jhon, Y. I., Jhon, Y. M., Yeom, G. Y., and Jhon, M. S., 2014, "Orientation Dependence of the Fracture Behavior of Graphene," Carbon, 66, pp. 619-628.
19. Cao, A. J., and Qu, J. M., 2013, "Atomistic Simulation Study of Brittle Failure in Nanocrystalline Graphene Under Uniaxial Tension," Appl. Phys. Lett., 102(7), p. 071902.
20. Kim, K., Artyukhov, V. I., Regan, W., Liu, Y. Y., Crommie, M. F., Yakobson, B. I., and Zettl, A., 2012, "Ripping Graphene: Preferred Directions," Nano Lett., 12(1), pp. 293-297.
21. Zhang, B., Mei, L., and Xiao, H. F., 2012, "Nanofracture in Graphene Under Complex Mechanical Stresses," Appl. Phys. Lett., 101(12), p. 121915.
22. Yi, L. J., Yin, Z. N., Zhang, Y. Y., and Chang, T. C., 2013, "A Theoretical Evaluation of the Temperature and Strain-Rate Dependent Fracture Strength of Tilt Grain Boundaries in Graphene," Carbon, 51, pp. 373-380.
23. Dewapriya, M. A. N., Rajapakse, R. K. N. D., and Phani, A. S., 2014, "Atomistic and Continuum Modelling of Temperature-Dependent Fracture of Graphene," Int. J. Fract., 187(2), pp. 199-212.
24. Dewapriya, M. A. N., Phani, A. S., and Rajapakse, R. K. N. D., 2013, "Influence of Temperature and Free Edges on the Mechanical Properties of Graphene," Modell. Simul. Mater. Sci. Eng., 21(6), p. 065017.
25. Rokni, H., and Lu, W., 2013, "Surface and Thermal Effects on the Pull-In Behavior of Doubly-Clamped Graphene Nanoribbons Under Electrostatic and Casimir Loads," ASME J. Appl. Mech., 80(6), p. 061014.
26. Plimpton, S., 1995, "Fast Parallel Algorithms for Short-Range Molecular-Dynamics," J. Comp. Phys., 117(1), pp. 1-19.
27. Stuart, S. J., Tutein, A. B., and Harrison, J. A., 2000, "A Reactive Potential for Hydrocarbons With Intermolecular Interactions," J. Chem. Phys., 112(14), pp. 6472-6486.
28. Brenner, D. W., 1990, "Empirical Potential for Hydrocarbons for Use in Simulating the Chemical Vapor-Deposition of Diamond Films," Phys. Rev. B, 42(15), pp. 9458-9471.
29. Shenderova, O. A., Brenner, D. W., Omeltchenko, A., Su, X., and Yang, L. H., 2000, "Atomistic Modeling of the Fracture of Polycrystalline Diamond," Phys. Rev. B, 61(6), pp. 3877-3888.
30. Dewapriya, M. A. N., 2012, "Molecular Dynamics Study of Effects of Geometric Defects on the Mechanical Properties of Graphene," M.A.Sc. thesis, The University of British Columbia, Vancouver, Canada.
31. Nose, S., 1984, "A Molecular-Dynamics Method for Simulations in the Canonical Ensemble," Mol. Phys., 52(2), pp. 255-268.
32. Hoover, W. G., 1985, "Canonical Dynamics-Equilibrium Phase-Space Distributions," Phys. Rev. A, 31(3), pp. 1695-1697.
33. Humphrey, W., Dalke, A., and Schulten, K., 1996, "VMD: Visual Molecular Dynamics," J. Mol. Graphics Modell., 14(1), pp. 33-38. (Pubitemid 26152973)
34. Tsai, D. H., 1979, "The Virial Theorem and Stress Calculation in Molecular Dynamics," J. Chem. Phys., 70(3), pp. 1375-1382.
35. Bailey, J., 1939, "An Attempt to Correlate Some Tensile Strength Measurements on Glass: III," Glass Ind., 20, pp. 95-99.
36. Freed, A. D., and Leonov, A. I., 2002, "The Bailey Criterion: Statistical Derivation and Applications to Interpretations of Durability Tests and Chemical Kinetics," Z. Angew. Math. Phys., 53(1), pp.160-166.
37. Arrhenius, S., 1889, "On the Reaction Rate of the Inversion of the Non-Refined Sugar Upon Souring," Z. Phys. Chem., 4, pp. 226-248.
38. Kuo, T. L., Garcia-Manyes, S., Li, J. Y., Barel, I., Lu, H., Berne, B. J., Urbakh, M., Klafter, J., and Fernandez, J. M., 2010, "Probing Static Disorder in Arrhenius Kinetics by Single-Molecule Force Spectroscopy," PNAS, 107(25), pp. 11336-11340.
39. Anderson, T. L., 1991, Fracture Mechanics: Fundamentals and Applications, CRC Press, Boca Raton, FL, Chap. II.