Molecular dynamic study of mechanical properties of single/double wall SiCNTs: Consideration temperature, diameter and interlayer distance

Abstract

In the current study, molecular dynamics (MD) simulations were employed for investigating the influence of interlayer distance, diameter, chirality and temperature on mechanical specifications of single and double-walled silicon carbide nanotubes (SiCNTs). Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and Visual Molecular Dynamics (VMD) visualizer were applied to evaluate the mechanical feature of SiCNTs. Obtained results demonstrated that increasing the diameter of mentioned SiCNTs increased Young's modulus of both types of SiCNTs, armchair ones, and Zigzag ones, while it had not significant effect on fracture point. Armchair single-walled SiCNTs (SWSiCNTs) possess higher values of mechanical properties compared with the zigzag ones so the zigzag structure was stiffer. In addition, with increasing the interlayer distance of armchair and zigzag double-walled SiCNTs (DWSiCNTs), the obvious decrement in Young's modulus and increment in the failure stress is observed while it did not affect failure strain clearly. So comparing between single and double walled SiCNT showed that increasing the diameter had opposite effect on SWSiCNTs compare with DWSiCNTs while it did not affect failure stress and failure strain of both single/double SiCNTs significantly. Moreover, with temperature increment, all studied mechanical properties for both single and double walled SiCNTs were decreased.