Silicon carbide nanowires under external loads: An atomistic simulation study

Abstract

The nanomechanical response properties of $3\mathrm{C}\text{\ensuremath{-}}\mathrm{SiC}$ nanowires are investigated using molecular dynamics simulation with Tersoff bond-order interatomic potential. Under axial compression and tensile strain, the computed Young's modulus and structural changes at elastic limit do not depend appreciably on the diameter of the nanowire except for the nanowire of the smallest diameter $(\ensuremath{\approx}1\phantom{\rule{0.3em}{0ex}}\mathrm{nm})$ under compression. The elastic modulus and structural failure near the elastic limit regime, for nonaxial bending and torsional strains, are found to depend strongly on the nanowire diameters through a power-law behavior. The exponent of the power-law behavior and mechanisms of the material failure under different types of loading strains are described in this work.