Temperature Dependence of the Tensile Properties of Single Walled Carbon Nanotubes: O(N) Tight Binding MD Simulation

TL;DR

This study investigates how temperature affects the structural stability and mechanical properties of single-walled carbon nanotubes using O(N) tight binding molecular dynamics simulations, revealing temperature-dependent variations in elasticity and strength.

Contribution

It introduces an O(N) tight binding MD simulation approach to analyze temperature effects on SWCNTs' mechanical properties, providing detailed temperature-dependent behavior insights.

Findings

Young's modulus decreases with temperature up to 900K

Tensile strength decreases as temperature increases

SWCNTs soften and deform at higher temperatures

Abstract

This paper examines the effect of temperature on the structural stability and mechanical properties of 20 layered (10,10) single walled carbon nanotubes (SWCNTs) under tensile loading using an O(N) tight binding molecular dynamics (TBMD) simulation method. We observed that (10,10) tube can sustain its structural stability for the strain values of 0.23 in elongation and 0.06 in compression at 300K. Bond breaking strain value decreases with increasing temperature under streching but not under compression. The elastic limit, Young's modulus, tensile strength and Poisson ratio are calculated as 0.10, 0.395 TPa, 83.23 GPa, 0.285, respectively, at 300K. In the temperature range from 300K to 900K; Young's modulus and the tensile strengths are decreasing with increasing temperature while the Poisson ratio is increasing. At higher temperatures, Young's modulus starts to increase while the Poisson ratio and tensile strength decrease. In the temperature range from 1200K to 1800K, the SWCNT is already deformed and softened. Applying strain on these deformed and softened SWCNTs do not follow the same pattern as in the temperature range of 300K to 900K.