Atomistic-continuum modeling for mechanical properties of single-walled carbon nanotubes

International Journal of Solids and Structures

Volumn 46, Issue 7-8, 2009, Pages 1695-1704

  Cheng, Hsien Chie ^a   Liu, Yang Lun ^b   Hsu, Yu Chen ^b   Chen, Wen Hwa ^b  

^a FENG CHIA UNIVERSITY   (Taiwan)

^b NATIONAL TSING HUA UNIVERSITY   (Taiwan)

Author keywords

Atomistic continuum modeling; Equivalent continuum modeling; Mechanical properties; Molecular dynamics; Single walled carbon nanotubes

Indexed keywords

BUCKLING; CONTINUUM MECHANICS; DYNAMICS; ELASTIC MODULI; MECHANICAL PROPERTIES; MOLECULAR DYNAMICS; NANOCOMPOSITES; NANOTUBES; SINGLE-WALLED CARBON NANOTUBES (SWCN); STEREOCHEMISTRY; VAN DER WAALS FORCES; VIBRATIONS (MECHANICAL);

ATOMISTIC INTERACTIONS; ATOMISTIC MODELING; ATOMISTIC-CONTINUUM MODELING; CRITICAL BUCKLING LOADS; EQUILIBRIUM STATE; EQUIVALENT-CONTINUUM MODELING; EXPERIMENTAL DATUM; EXPERIMENTAL VALUES; FINITE ELEMENT APPROXIMATIONS; LITERATURE DATUM; MATERIAL BEHAVIORS; MODELING APPROACHES; SHEAR MODULUS; SINGLE-WALLED CARBON NANOTUBES; SURFACE EFFECTS; YOUNG'S MODULUS;

CARBON NANOTUBES;

EID: 60349132199     PISSN: 00207683     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijsolstr.2008.12.013     Document Type: Article

References (36)

1. Basinski Z.S., Duesberry M.S., and Taylor R. Influence of shear stress on screw dislocations in a model sodium lattice. Canadian Journal of Physics 49 (1971) 2160-2180
2. Brenner D.W. Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films. Physical Review B 42 (1990) 9458-9471
3. Burkert U., and Allinger N.L. Molecular Mechanics (1982), American Chemical Society
4. Chang T.C., and Gao H.J. Size-dependent elastic properties of a single-walled carbon nanotube via a molecular mechanics model. Journal of the Mechanics and Physics of Solids 51 (2003) 1059-1074
5. Chen W.F., and Lui E.M. Structural Stability Theory and Implementation (1987), Elseriver Science Publishing Co. Inc., New York
6. Chen W.H., Cheng H.C., and Hsu Y.C. Mechanical properties of carbon nanotube using molecular dynamics simulations. CMES: Computer Modeling in Engineering and Sciences 20 (2007) 123-145
7. Cornell W.D., Cieplak P., Bayly C.I., Gould I.R., Merz Jr. K.M., Ferguson D.M., Spellmeyer D.C., Fox T., Caldwell J.W., and Kollman P.A. A second generation force field for the simulation of proteins, nucleic acids, and organic molecules. Journal of the American Chemical Society 117 (1995) 5179-5197
8. Cuenot S., Frétigny C., Demoustier-Champagne S., and Nysten B. Surface tension effect on the mechanical properties of nanomaterials measured by atomic force microscopy. Physical Review B 69 (2004) 165410
9. Falvo M.R., Clary G.J., Taylor II R.M., Chi V., Brooks Jr. F.P., Washbum S., and Superfine R. Bending and buckling of carbon nanotubes under large strain. Nature 389 (1997) 582-584
10. Gao G.H., Cagin T., and Goddard III W.A. Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes. Nanotechnology 9 (1998) 184-191
11. z composite nanotubes. Physical Review Letters 80 (1998) 4502-4505
12. Iijima S. Helical microtubules of graphitic carbon. Nature 354 (1991) 56-58
13. Iijima S., Brabec C., Maiti A., and Bernholc L. Structural flexibility of carbon nanotubes. Journal of Chemical Physics 104 (1996) 2089-2092
14. Jing G.Y., Duan H.L., Sun X.M., Zhang Z.S., Xu J., Li Y.D., Wang J.X., and Yu D.P. Surface effects on elastic properties of silver nanowires: contact atomic-force microscopy. Physical Review B 73 (2006) 235409
15. Krishnan A., Dujardin E., Ebbesen T.W., Yianilos P.N., and Treacy M.M.J. Young's modulus of single-walled nanotubes. Physical Review B 58 (1998) 14013-14019
16. Lennard-Jones J.E. Cohesion. Proceedings of the Physical Society 43 (1931) 461-482
17. Li C.Y., and Chou T.W. A structural mechanics approach for the analysis of carbon nanotubes. International Journal of Solid and Structures 40 (2003) 2487-2499
18. Li C.Y., and Chou T.W. Elastic moduli of multi-walled carbon nanotubes and the effect of van der Waals forces. Composite Science and Technology 63 (2003) 1517-1524
19. Li C.Y., and Chou T.W. Vibrational behavior of multiwalled-carbon-nanotube-based nanomechanical resonators. Applied Physics Letters 84 (2004) 121-123
20. Li C.Y., and Chou T.W. Modeling of elastic buckling of carbon nanotubes by molecular structural mechanics approach. Mechanics of Materials 36 (2004) 1047-1055
21. Lier G.V., Alsenoy C.V., Doran V.V., and Geerlings P. Ab intitio study of the elastic properties of single-walled carbon nanotubes and grapheme. Chemical Physics Letters 326 (2000) 181-185
22. Lu J.P. Elastic properties of carbon nanotubes and nanoropes. Physical Review Letters 79 (1997) 1297-1300
23. Meirovich L. Elements of Vibration Analysis. second ed. (1986), McGraw-Hill, New York
24. Odegard G.M., Gates T.S., Nicholson L.M., and Wise K.E. Equivalent-continuum modeling of nano-structured materials. Composites Science and Technology 62 (2002) 1869-1880
25. Popov V.N., and Van Doren V.E. Elastic properties of single-walled carbon nanotubes. Physical Review B 61 (2000) 3078-3084
26. Rappe A.K., and Casewit C.J. Molecular Mechanics Across Chemistry (1997), University Science Books
27. Ru C.Q. Effect of van der Waals forces on axial buckling of a double-walled carbon nanotube. Journal of Applied Physics 87 (2000) 7227-7231
28. Shen S., and Atluri S.N. Atomic-level stress calculation and continuum-molecular system equivalence. CMES: Computer Modeling in Engineering and Science 6 (2004) 91-104
29. Stillinger F.H., and Weber T.A. Computer simulation of local order in condensed phase of silicon. Physical Review B 31 (1985) 5262-5271
30. Tersoff J. New empirical approach for the structure and energy of covalent systems. Physical Review B 37 (1988) 6991-7000
31. Treacy M.M.J., Ebbesen T.W., and Gibson J.M. Exceptionally high Young's modulus observed for individual carbon nanotubes. Nature 381 (1996) 678-680
32. Wong E.W., Sheehan P.E., and Lieber C.M. Nanobeam mechanics: elasticity, strength, and toughness of nanorods and nanotubes. Science 277 (1997) 1971-1975
33. Xiao J.R., Gama B.A., and Gillespie Jr. J.W. An analytical molecular structural mechanics model for the mechanical properties of carbon nanotubes. International Journal of Solid and Structures 42 (2005) 3075-3092
34. Yakobson B.I., Brabec C.J., and Bernholc J. Nanomechanics of carbon tubes: instabilities beyond linear range. Physical Review Letters 76 (1996) 2511-2514
35. Yu M., Lourie O., Dyer M., Moloni K., Kelly T., and Ruoff R. Strength and breaking mechanism of multiwalled carbon nanotubes under tensile load. Science 287 (2000) 637-640
36. Zhou G., Duan W., and Gu B. First-principles study on morphology and mechanical properties of single-walled carbon nanotube. Chemical Physics Letters 333 (2001) 344-349