Research Papers

Mechanical Behavior and Structural Evolution of Carbon Nanotube Films and Fibers Under Tension: A Coarse-Grained Molecular Dynamics Study

[+] Author and Article Information
Weibang Lu

Department of Mechanical Engineering
and Center for Composite Materials,
University of Delaware,
Newark, DE 19716
e-mail: weibang@udel.edu

Xia Liu

Department of Mechanical Engineering
and Center for Composite Materials,
University of Delaware,
Newark, DE 19716;
Department of Engineering Mechanics,
Beijing University of Technology,
Beijing 100124, China

Qingwen Li

Suzhou Institute of Nano-Tech
and Nano-Bionics,
Suzhou 215123, China

Joon-Hyung Byun

Composite Materials Group,
Korean Institute of Materials Science,
Changwon 641773, Korea

Tsu-Wei Chou

Department of Mechanical Engineering
and Center for Composite Materials,
University of Delaware,
Newark, DE 19716
e-mail: chou@udel.edu

1Corresponding author.

Manuscript received November 21, 2012; final manuscript received December 31, 2012; accepted manuscript posted February 14, 2013; published online July 18, 2013. Editor: Yonggang Huang.

J. Appl. Mech 80(5), 051015 (Jul 18, 2013) (9 pages) Paper No: JAM-12-1528; doi: 10.1115/1.4023684 History: Received November 21, 2012; Revised December 31, 2012; Accepted February 14, 2013

Coarse-grained molecular dynamics simulations have been performed to investigate the tensile behavior of CNT films. It is found that CNT entanglements greatly degrade the tensile load-bearing capability of CNT films. The effect of twisting on the tensile behavior of CNT fibers spun from CNT films has also been investigated. Results indicate that twisting can make either positive or negative contributions to the mechanical properties of the film, depending on the microstructure. The structural and energy evolution of CNT films and fibers, as well as the stress distributions of CNTs which cannot be easily determined experimentally, have been illustrated. This study provides an effective means of revealing the structure/property relationships of CNT films/fibers, which are essential in designing high performance CNT fibers.

Copyright © 2013 by ASME
Your Session has timed out. Please sign back in to continue.


Chae, H. G., and Kumar, S., 2008, “Making Strong Fibers,” Science, 319, pp. 908–909. [CrossRef]
Baughman, R. H., Zakhidov, A. A., and de Heer, W. A., 2002, “Carbon Nanotubes—The Route Toward Applications,” Science, 297, pp. 787–792. [CrossRef]
Lu, W. B., Zu, M., Byun, J. H., Kim, B. S., and Chou, T. W., 2012, “State of the Art of Carbon Nanotube Fibers: Opportunities and Challenges,” Adv. Mater., 24, pp. 1805–1833. [CrossRef]
Vigolo, B., Penicaud, A., Coulon, C., Sauder, C., Pailler, R., Journet, C., Bernier, P., and Poulin, P., 2000, “Macroscopic Fibers and Ribbons of Oriented Carbon Nanotubes,” Science, 290, pp. 1331–1334. [CrossRef]
Dalton, A. B., Collins, S., Munoz, E., Razal, J. M., Ebron, V. H., Ferraris, J. P., Coleman, J. N., Kim, B. G., and Baughman, R. H., 2003, “Super-Tough Carbon-Nanotube Fibres,” Nature, 423, p. 703. [CrossRef]
Jiang, K. L., Li, Q. Q., and Fan, S. S., “Spinning Continuous Carbon Nanotube Yarns,” Nature, 419, pp. 801–802. [CrossRef]
Zhang, M., Atkinson, K. R., and Baughman, R. H., 2004, “Multifunctional Carbon Nanotube Yarns by Downsizing an Ancient Technology,” Science, 204, pp. 1358–1361. [CrossRef]
Zhang, X. F., Li, Q. W., Holesinger, T. G., Arendt, P. N., Huang, J. Y., Kirven, P. D., Clapp, T. G., DePaula, R. F., Liao, X. Z., Zhao, Y. H., Zheng, L. X., Peterson, D. E., and Zhu, Y. T., 2007, “Ultrastrong, Stiff, and Lightweight Carbon-Nanotube Fibers,” Adv. Mater., 19, pp. 4198–4201. [CrossRef]
Li, Y. L., Kinloch, I. A., and Windle, A. H., 2004, “Direct Spinning of Carbon Nanotube Fibers From Chemical Vapor Deposition Synthesis,” Science, 304, pp. 276–278. [CrossRef]
Zhong, X. H., Li, Y. L., Liu, Y. K., Qiao, X. H., Feng, F., Liang, J., Jin, J., Zhu, L., Hou, F., and Li, J. Y., 2010, “Continuous Multilayered Carbon Nanotube Yarns,” Adv. Mater., 22, pp. 692–696. [CrossRef]
Zhang, M., Fang, S. L., Zakhidov, A. A., Lee, S. B., Aliev, A. E., Williams, C. D., Atkinson, K. R., and Baughman, R. H., 2005, “Strong, Transparent, Multifunctional, Carbon Nanotube Sheets,” Science, 309, pp. 1215–1219. [CrossRef]
Zhu, C., Cheng, C., He, Y. H., Wang, L., Wong, T. L., Fung, K. K., and Wang, N., 2011, “A Self-Entanglement Mechanism for Continuous Pulling of Carbon Nanotube Yarns,” Carbon, 49, pp. 4996–5001. [CrossRef]
Miao, M. H., McDonnell, J., Vuckovic, L., and Hawkins, S. C., 2010, “Poisson's Ratio and Porosity of Carbon Nanotube Dry-Spun Yarns,” Carbon, 48, pp. 2802–2811. [CrossRef]
Di, J. T., Hu, D. M., Chen, H. Y., Yong, Z. Z., Chen, M. H., Feng, Z. H., Zhu, Y. T., and Li, Q. W., 2012, “Ultrastrong, Foldable, and Highly Conductive Carbon Nanotube Film,” ACS Nano, 6, pp. 5457–5464. [CrossRef]
Pohls, J. H., Johnson, M. B., White, M. A., Malik, R., Ruff, B., Jayasinghe, C., Schulz, M. J., and Shanov, V., 2012, “Physical Properties of Carbon Nanotube Sheets Drawn From Nanotube Arrays,” Carbon, 50, pp. 4175–4183. [CrossRef]
Koziol, K., Vilatela, J., Moisala, A., Motta, M., Cunniff, P., Sennett, M., and Windle, A., 2007, “High-Performance Carbon Nanotube Fiber,” Science, 318, pp. 1892–1895. [CrossRef]
Wu, A. S., Nie, X., Hudspeth, M. C., Chen, W. W., Chou, T. W., Lashmore, D. S., Schauer, M. W., Tolle, E., and Rioux, J., 2012, “Strain Rate-Dependent Tensile Properties and Dynamic Electromechanical Response of Carbon Nanotube Fibers,” Carbon, 50, pp. 3876–3881. [CrossRef]
Wu, A. S., Chou, T. W., Gillespie, J. W., Lashmore, D. S., and Rioux, J., 2012, “Electromechanical Response and Failure Behaviour of Aerogel-Spun Carbon Nanotube Fibres Under Tensile Loading,” J. Mater. Chem., 22, pp. 6792–6798. [CrossRef]
Deng, F., Lu, W. B., Zhao, H. B., Zhu, Y. T., Kim, B. S., and Chou, T. W., 2011, “The Properties of Dry-Spun Carbon Nanotube Fibers and Their Interfacial Shear Strength in an Epoxy Composite,” Carbon, 49, pp. 1752–1757. [CrossRef]
Zu, M., Li, Q. W., Zhu, Y. T., Dey, M., Wang, G. J., Lu, W. B., Deitzel, J. M., Gillespie, J. W., Byun, J. H., and Chou, T. W., 2012, “The Effective Interfacial Shear Strength of Carbon Nanotube Fibers in an Epoxy Matrix Characterized by a Microdroplet Test,” Carbon, 50, pp. 1271–1279. [CrossRef]
Zu, M., Lu, W. B., Li, Q. W., Zhu, Y. T., Wang, G. J., and Chou, T. W., 2012, “Characterization of Carbon Nanotube Fiber Compressive Properties Using Tensile Recoil Measurement,” ACS Nano, 6, pp. 4288–4297. [CrossRef]
Beyerlein, I. J., Porwal, P. K., Zhu, Y. T., Hu, K., and Xu, X. F., 2009, “Scale and Twist Effects on the Strength of Nanostructured Yarns and Reinforced Composites,” Nanotechnology, 20, p. 485702. [CrossRef]
Vilatela, J. J., Elliott, J. A., and Windle, A. H., 2011, “A Model for the Strength of Yarn-Like Carbon Nanotube Fibers,” ACS Nano, 5, pp. 1921–1927. [CrossRef]
Liu, X., Lu, W. B., Ayala, O. M., Wang, L. P., Karlsson, A. M., Yang, Q. S., and Chou, T. W., 2013, “Microstructural Evolution of Carbon Nanotube Fibers: Deformation and Strength Mechanism,” Nanoscale, 5(5), pp. 2002–2008. [CrossRef]
Buehler, M. J., 2006, “Mesoscale Modeling of Mechanics of Carbon Nanotubes: Self-Assembly, Self-Folding, and Fracture,” J. Mater. Res., 21, pp. 2855–2869. [CrossRef]
Cranford, S. W., and Buehler, M. J., 2010, “In Silico Assembly and Nanomechanical Characterization of Carbon Nanotube Buckypaper,” Nanotechnology, 21, p. 265706. [CrossRef]
Xie, B., Liu, Y. L., Ding, Y. T., Zheng, Q. S., and Xu, Z. P., 2001, “Mechanics of Carbon Nanotube Networks: Microstructural Evolution and Optimal Design,” Soft Matter, 7, pp. 10039–10047. [CrossRef]
Li, Y., and Kroger, M., 2012, “A Theoretical Evaluation of the Effects of Carbon Nanotube Entanglement and Bundling on the Structural and Mechanical Properties of Buckypaper,” Carbon, 50, pp. 1793–1806. [CrossRef]
Li, Y., and Kroger, M., 2012, “Viscoelasticity of Carbon Nanotube Buckypaper: Zipping–Unzipping Mechanism and Entanglement Effects,” Soft Matter, 8, pp. 7822–7830. [CrossRef]
Plimpton, S., 1995, “Fast Parallel Algorithms for Short-Range Molecular-Dynamics,” J. Comput. Phys., 117, pp. 1–19. [CrossRef]
Humphrey, W., Dalke, A., and Schulten, K., 1996, “VMD: Visual Molecular Dynamics,” J. Molec. Graphics, 14, pp. 33–38. [CrossRef]
Yu, M., Files, B. S., Arepalli, S., and Ruoff, R. S., 2000, “Tensile Loading of Ropes of Single Wall Carbon Nanotubes and Their Mechanical Properties,” Phys. Rev. Lett., 84, pp. 5552–5555. [CrossRef]
Sun, G. Z., Zheng, L. X., Zhou, J. Y., Zhang, Y. N., Zhan, Z. Y., and Pang, J. H. L., 2012, “Load-Transfer Efficiency and Mechanical Reliability of Carbon Nanotube Fibers Under Low Strain Rates,” Int. J. Plasticity, 40, pp. 56–64. [CrossRef]
Min, J., Cai, J. Y., Sridhar, M., Easton, C. D., Gengenbach, T. R., McDonnell, J., Humphries, W., and Lucas, S., 2013, “High Performance Carbon Nanotube Spun Yarns From a Crosslinked Network,” Carbon, 52, pp. 520–527. [CrossRef]
Zhang, Y. N., Zheng, L. X., Sun, G. Z., Zhan, Z. Y., and Liao, K., 2012, “Failure Mechanisms of Carbon Nanotube Fibers Under Different Strain Rates,” Carbon, 50, pp. 2887–2893. [CrossRef]
Lu, Q., and Bhattacharya, B., 2005, “Effect of Randomly Occurring Stone–Wales Defects on Mechanical Properties of Carbon Nanotubes Using Atomistic Simulation,” Nanotechnology, 16, pp. 555–566. [CrossRef]
Zhang, Z. Q., Liu, B., Chen, Y. L., Jiang, H., Hwang, K. C., and Huang, Y., 2008, “Mechanical Properties of Functionalized Carbon Nanotubes,” Nanotechnology, 19, p. 395702. [CrossRef]


Grahic Jump Location
Fig. 1

SEM micrographs showing CNT structures formed during the dry-drawing process. (a)–(b) CNT film drawing process [11], (c) CNT entanglements formed during the process [12], (d) as produced CNT films [13].

Grahic Jump Location
Fig. 2

Illustration of a CG model for CNT

Grahic Jump Location
Fig. 3

Simulation model for ET-CNT film: (a) a schematic diagram of the model, an overview of the (b) initial and (c) equilibrated state of the film, and a zoom-in view of the detailed structure of (a) in the (d) initial and (e) equilibrated state

Grahic Jump Location
Fig. 4

Simulation model for ST–CNT film: (a) a schematic diagram of the model, an overview of the (b) initial and (c) equilibrated state of the film, and a zoom-in view of the detailed structure of (a) in the (d) initial and (e) equilibrated state

Grahic Jump Location
Fig. 5

Morphologies of (a) an ET–CNT fiber and (b) a ST–CNT fiber

Grahic Jump Location
Fig. 6

Variations of (a) tensile force and energy components, such as (b) vdW energy, (c) stretching energy, and (d) bending energy, during the tensile loading of CNT films and fibers

Grahic Jump Location
Fig. 7

Snapshots of the structural evolution of an ET–CNT film segment under tensile loading

Grahic Jump Location
Fig. 8

Snapshots of the structural evolution of ST–CNT film segment under tension

Grahic Jump Location
Fig. 12

Structural evolution of a representative CNT in (a) ET–CNT fiber and (b) ST–CNT fiber under tension (left and right sides of each figure are two different views of a same CNT)

Grahic Jump Location
Fig. 11

Snapshots of ST–CNT film under tension: (a) overall view of the broken fiber, (b) initial state, (c) lateral shrinking, (d) CNT sliding, and (e) fiber breaking

Grahic Jump Location
Fig. 10

Snapshots of ET-CNT fibers under tension: (a) overall view of the broken fiber, (b) initial state, (c) CNT unwinding and lateral shrinking, (d) fiber untwisting, (e) CNT sliding, and (g) fiber breaking

Grahic Jump Location
Fig. 9

The stress component of individual CNTs along the films (a) and fibers (b) loading direction



Some tools below are only available to our subscribers or users with an online account.

Related Content

Customize your page view by dragging and repositioning the boxes below.

Related Journal Articles
Related eBook Content
Topic Collections

Sorry! You do not have access to this content. For assistance or to subscribe, please contact us:

  • TELEPHONE: 1-800-843-2763 (Toll-free in the USA)
  • EMAIL: asmedigitalcollection@asme.org
Sign In