Size-dependent bending modulus of nanotubes induced by the imperfect boundary conditions

J Zhang, SCIENTIFIC REPORTS, 6, 38974 (2016).

DOI: 10.1038/srep38974

The size-dependent bending modulus of nanotubes, which was widely observed in most existing three-point bending experiments e.g., J. Phys. Chem. B 117, 4618-4625 (2013), has been tacitly assumed to originate from the shear effect. In this paper, taking boron nitride nanotubes as an example, we directly measured the shear effect by molecular dynamics (MD) simulations and found that the shear effect is not the major factor responsible for the observed size-dependent bending modulus of nanotubes. To further explain the size-dependence phenomenon, we abandoned the assumption of perfect boundary conditions (BCs) utilized in the aforementioned experiments and studied the influence of the BCs on the bending modulus of nanotubes based on MD simulations. The results show that the imperfect BCs also make the bending modulus of nanotubes size-dependent. Moreover, the size-dependence phenomenon induced by the imperfect BCs is much more significant than that induced by the shear effect, which suggests that the imperfect BC is a possible physical origin that leads to the strong size-dependence of the bending modulus found in the aforementioned experiments. To capture the physics behind the MD simulation results, a beam model with the general BCs is proposed and found to fit the experimental data very well.

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