Lattice mismatch induced curved configurations of hybrid boron nitride-carbon nanotubes

A unique curved configuration is observed in freestanding hybrid boron nitride carbon nanotubes (BN-CNTs) based on molecular dynamics simulations, which, in previous studies, was tacitly assumed as a straight configuration. The physical fundamentals of this phenomenon are explored by using the continuum mechanics theory, where the curved configuration of BN-CNTs is found to be induced by the bending effect due to the lattice mismatch between the C domain and the BN domain. In addition, our results show that the curvature of the curved BN-CNTs is determined by their radius and composition. The curvature of BN-CNTs decreases with growing radius of BN-CNTs and becomes ignorable when their radius is relatively large. A non-monotonic relationship is detected between the curvature and the composition of BN-CNTs. Specifically, the curvature of BN-CNTs increases with growing BN concentration when the molar fraction of BN atoms is smaller than a critical value 0.52, but decreases with growing BN concentration when the molar fraction of BN atoms is larger than this critical value. (C) 2016 Elsevier B.V. All rights reserved.