Phase transformation of stress-induced zinc oxide nanobelts using molecular dynamics

Abstract

A molecular dynamic method was used to simulate the mechanical response and stretching deformation of Zn–O nanobelts under a tensile process. The Buckingham-type interatomic potential was modeled to simulate the interaction between Zn–O atoms. It focused on diverse stretch process parameters including stretch rate, and substrate temperature, and it used an atomic stress to obtain the residual stress during tensile loading. During the simulations, we found the tensile loading to create reconstruction, observed the phase transformation, and computed the residual stress. From the simulation results, the failure stresses were about 6–7.5 GPa at substrate temperatures of 300–900 K when the wurtzite (WZ) transformed into a body-centered-terragonal lattice with a four-atom ring (BCT-4), which occurred through the destruction of Zn–O bonds on the cleavable [ 0 1 1 ¯ 0 ] plane in the [0 0 0 1] loading direction.