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Effective coarse-grained simulations of super-thick multi-walled carbon nanotubes under torsion
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10.1063/1.3074285
/content/aip/journal/jap/105/3/10.1063/1.3074285
http://aip.metastore.ingenta.com/content/aip/journal/jap/105/3/10.1063/1.3074285

Figures

Image of FIG. 1.
FIG. 1.

Twisted 37.67 nm long (30,30) nanotube: comparison between the atomistic model and the FCE model for two twisting angles. The atomistic system has 54 000 degrees of freedom while the continuum model has only 5070. The computational time with the continuum approach is seven times smaller than the full atomistic simulations, while the strain energy predicted by FCE calculations is only different from full atomistic simulations at 75° twisting and can be lower with a refined mesh. (a) Superimposed deformation configurations for atomistic (black spheres) and FCE (gray surface) calculations and (b) map of the strain energy density on the finite element computational mesh (red is high, blue is low).

Image of FIG. 2.
FIG. 2.

Rippling morphologies of a ten-walled MWCNT under torsion obtained by FCE simulations (Ref. 22) can be approximated by a simple sinusoidal function. (a) Longitudinal-section view of the deformation morphology. (b) Radial coordinates of the sample points (red symbols) in the outermost layer (50,50) as a function of axial coordinates fitted by a sinusoidal function (black curve). (c) Cross-sectional view. (d) Radial coordinates of the sample points (red symbols) as a function of the polar angle fitted by a sinusoidal function (black curve).

Image of FIG. 3.
FIG. 3.

Evolution of rippling amplitude for the layer ( for the innermost and for the outermost) in a ten-walled MWCNT as a function of torsional deformation. The innermost two layers always have vanishing acting as the hard core in the entire torsional process due to the strong confinement by the outer layers. The insets depict the evolution of the cross sections from the initial circular shape to an oval and eventually to a hexagon with rounded corners.

Image of FIG. 4.
FIG. 4.

Rippling deformation of a ten-walled CNT under torsion with 34 nm in length and 3.4 nm in radius. (a) Longitudinal view. (b) Cross-sectional view. (c) Deformation map (green for ridges and blue for furrows). (d) Gaussian curvature map (white for zero, blue for negative, and red for positive Gaussian curvature). (e) Energy density map (red for higher energy state and blue for lower).

Image of FIG. 5.
FIG. 5.

Energetics and mechanical responses of a ten-walled MWCNT under torsion calculated by the present model. For comparisons, an idealized case is also depicted, where the deformation of the MWCNT is constrained to the perfect cylindrical shape without rippling (by fixing for all the layers) throughout the entire loading process. (a) As compared with the idealized deformation mode, the rippling deformation (actual) beyond the bifurcation point releases the in-plane strain energy, penalized by the increase in the interlayer van der Waals energy. The undeformed configuration is taken as the reference energy state. In the idealized case, the interlayer van der Waals energy is nearly constant throughout the entire loading process, and thus the change in nonbonding energy (blue curve) almost coincides with the horizontal axis. (b) Applied torque as a function of the torsional deformation (torsional angle per unit length). The rippling deformation regime corresponds to a lower but nearly constant torsional rigidity than the idealized deformation mode . The torsion of bifurcation predicted by the present model is larger than that of the FCE model . The post-buckling torsional rigidity predicted by the present model is also slightly higher than that of the FCE calculation , owing to the over-constrained sinusoidal shape function.

Image of FIG. 6.
FIG. 6.

The scaling law of the twisted MWCNTs with up to 100 layers. Results from the FCE simulations are also presented for comparisons. (a) The scaled torsional rigidities in the pre- and post-buckling regimes as a function of number of layers in a MWCNT, respectively. Both the scaled torsional rigidities are nearly constants. (b) The ratio between the torsional rigidities in the pre- and post-buckling regimes is nearly a constant of . Results from the FCE model reveal that the ratio is . (c) The torsion of bifurcation scales with .

Image of FIG. 7.
FIG. 7.

Rippling morphology of -walled CNTs under torsion with , respectively. (a) The cross-sectional deformation morphologies. (b) The circumferential wave number increases nearly linearly with the number of layers and tube radius . Correspondingly, the wavelength in circumferential direction monotonically increases with an upper limit of as the tube radius approaches infinity.

Tables

Generic image for table
Table I.

Structural and mechanical properties of MWCNTs with different number of layers. is the number of layers in a MWCNT. is tube radius. is the torsion of bifurcation. and are torsional rigidities in the pre- and post-buckling regimes, respectively. Note that is nearly constant.

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/content/aip/journal/jap/105/3/10.1063/1.3074285
2009-02-10
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effective coarse-grained simulations of super-thick multi-walled carbon nanotubes under torsion
http://aip.metastore.ingenta.com/content/aip/journal/jap/105/3/10.1063/1.3074285
10.1063/1.3074285
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