Study of axial strain induced torsion of single wall carbon nanotubes by 2D continuum anharmonic anisotropic elastic model

TL;DR

This paper develops a 2D continuum anharmonic elastic model to analyze axial strain induced torsion in chiral single wall carbon nanotubes, capturing size, chirality, and anharmonic effects beyond traditional isotropic theories.

Contribution

It introduces a parameter-free, analytical continuum model based on lattice energy for predicting torsion responses of SWNTs with arbitrary size and chirality, aligning well with molecular dynamics results.

Findings

Model accurately predicts a-SIT responses for various SWNTs.

Asymmetric torsion behavior observed under tension and compression.

Results agree with recent molecular dynamics simulations.

Abstract

Recent molecular dynamic simulations have found chiral single wall carbon nanotubes (SWNTs) twist during stretching, which is similar to the motion of a screw. Obviously this phenomenon, as a type of curvature-chirality effect, can not be explained by usual isotropic elastic theory of SWNT. More interestingly, with larger axial strains (before buckling), the axial strain induced torsion (a-SIT) shows asymmetric behaviors for axial tensile and compressing strains, which suggests anharmonic elasticity of SWNTs plays an important role in real a-SIT responses. In order to study the a-SIT of chiral SWNTs with actual sizes, and avoid possible deviations of computer simulation results due to the finite-size effect, we propose a 2D analytical continuum model which can be used to describe the the SWNTs of arbitrary chiralities, curvatures, and lengths, with the concerning of anisotropic and anharmonic elasticity of SWNTs. This elastic energy of present model comes from the continuum limit of lattice energy based on Second Generation Reactive Empirical Bond Order potential (REBO-II), a well-established empirical potential for solid carbons. Our model has no adjustable parameters, except for those presented in REBO-II, and all the coefficients in the model can be calculated analytically. Using our method, we obtain a-SIT responses of chiral SWNTs with arbitrary radius, chiralities and lengthes. Our results are in reasonable agreement with recent molecular dynamic simulations. [Liang {\it et. al}, Phys. Rev. Lett, ${\bf 96}$, 165501 (2006).] Our approach can also be used to calculate other curvature-chirality dependent anharmonic mechanic responses of SWNTs.