Effect of temperature on mechanical properties of zirconium nanowire using MD simulations

Abstract

The future generation nanodevices require a brief knowledge of mechanical properties of the metallic nanowires for various applications. To investigate the mechanical properties from atomic level, molecular dynamics (MD) simulations have been performed on Zirconium (Zr) nanowire at different temperatures ranging from 10 K to 700 K with second nearest modified embedded atomic method (2NN-MEAM) potential. Stress–strain graphs are obtained at each temperature for a 2 nano-meter diameter nanowire at a strain rate of 0.0005 ps−1. The features of deformation, Young’s modulus and other mechanical properties are extracted from the stress–strain curves. The stress–strain curves are observed to have three regions such as elastic, plastic and fracture region. These curves illustrate that Young’s modulus and the ultimate tensile strengths gradually decrease with an increase in temperature due to thermal-softening effect in the elastic region. It is also observed that with increase in temperature deformations occurred rapidly due to the easy slip of dislocated atoms in the plastic region. The Young’s modulus of zirconium crystal has also been calculated using the same potential, which has a good match with the experimental value.