Meshless simulation for thermo-mechanical properties of single-walled carbon nanotubes based on the thermal-related higher order Cauchy-Born rule

TL;DR

This paper introduces a temperature-dependent meshless simulation framework based on an advanced Cauchy-Born rule to predict the thermo-mechanical behavior of single-walled carbon nanotubes, capturing curvature effects efficiently.

Contribution

It develops a novel meshless numerical method incorporating a higher order Cauchy-Born rule for accurate thermo-mechanical modeling of SWCNTs at finite temperatures.

Findings

Simulation results agree well with molecular dynamics data.

The method effectively captures curvature effects in CNTs.

Fewer nodes are needed compared to traditional methods.

Abstract

In the present paper, a temperature-dependent meshless numerical framework based on the thermo-related quasi-continuum constitutive model is developed for predicting the thermal mechanical properties of single-walled carbon nanotubes (SWCNTs) at finite temperature. The extended thermal-related higher order Cauchy-Born (THCB) rule included second order deformation gradient relates the deformation of bond vectors of the atomic system and that of the continuous medium, which can capture the curvature effect of carbon nanotubes (CNTs) conveniently. Helmholtz free energy is employed to allow for the thermal effect of SWCNTs. In the meshless numerical implementations of the theory, the Newton iteration method is applied to find the equilibrium configuration of a SWCNT subjected to large deformation at a prescribed temperature only with the nodal displace parameters as optimization variables. The finite deformation behaviors of armchair and zigzag SWCNTs under axial compression and torsion are tested. It is shown that the simulation results are in good agreement with those obtained by molecular dynamic methods even with fewer meshless nodes used.