Mechanical properties of oxygen-functionalized silicon carbide nanotubes: A molecular dynamics study

Abstract

In this paper, a molecular dynamics approach is used to characterize the mechanical characteristics of oxygen-functionalized single-walled silicon carbide nanotubes. The influences of different parameters including the nanotube length, diameter and functionalization percentage on the mechanical properties of the oxygen-functionalized nanotubes are investigated. The evaluated mechanical properties include elastic modulus, maximum stress, maximum strain and the value of toughness. It is seen that increasing the diameter and length-to-diameter ratio leads to decrease in the modulus of elasticity of zigzag and armchair nanotubes. Besides, Young's modulus, maximum stress, maximum strain and toughness of armchair and zigzag oxygen-functionalized silicon carbide nanotubes decrease by increasing the functionalization percentage. In the last step, the effect of functionalization pattern on the mechanical properties is studied. © 2021