Novel nonlinear coarse-grained potentials of carbon nanotubes

JC Ji and JH Zhao and WL Guo, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 128, 79-104 (2019).

DOI: 10.1016/j.jmps.2019.03.023

Centimetres-long carbon nanotube (CNT) bundles with tensile strength over 80 GPa have been fabricated and tested recently Nat. Nanotechnol. 13,589-595 (2018), but it is still a tremendous challenge to predict their nonlinear mechanical behaviors by full-atom molecular dynamics (MD) due to the huge computational cost, particularly for carbon nanotube networks. We completely established here the explicit expressions of the chirality-dependent higher-order nonlinear coarse- grained stretching and bending potentials based on the full-atom Reactive Empirical Bond-Order interatomic potential of second generation (REBO potential). In particular, the coarse-grained non-bonded potentials are improved by using the 18-24 Lennard-Jones potential. By comparison with available experimental results and full-atom MD simulations as well as our analytical results, the present nonlinear coarse-grained potentials have high accuracy. The obtained nonlinear coarse-grained potentials can be used to efficiently characterize the nonlinear mechanical behaviors and understand the failure mechanism of the CNT bundles and networks with 2-5 orders of magnitude reduction in computing time, which should be of great help for designing and assembling CNT-based flexible microdevices. (C) 2019 Elsevier Ltd. All rights reserved.

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