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
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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].

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Fig. 2

Illustration of a CG model for CNT

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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

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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

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Fig. 5

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

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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

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Fig. 7

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

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Fig. 8

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

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Fig. 9

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

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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

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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

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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)




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