High Velocity and Temperature Effects on the Bending Behavior of Nickel Nanowire: A Large-Scale Molecular Dynamics Simulation Study

Abstract

Abstract We performed classical molecular dynamics (MD) simulation of bending of large-size nickel nanowire (NW) of size 28a (x-axis) by 284a (y-axis) by 28a (z-axis) comprising of 925,965 atoms (where a = 3.52 Å). Embedded atom method potential is used for modeling the interactions between nickel atoms. Bending studies have been carried out at temperatures in the range of 300 K–1,500 K. A rigid diamond tip is used to apply force on the NW at a velocity of 100 m/s along z-direction [0 0 −1]. The load time results show that as the temperature increases the yield load decreases as expected and is more significant at temperatures higher than 900 K. The structural studies are carried out by centro-symmetry parameter (CSP) and radial distribution function (RDF) analysis. The CSP analysis reveals the formation of stacking faults in the NW regions below the indenter tip, indicating localized plastic deformation. The RDF analysis reveals that with an increase in temperature the regions in the NW below the indenter tip become disordered. Dislocation extraction algorithm analysis carried out for understanding the plastic deformation mechanism reveals that the deformation mechanism is by slip by Shockley partial dislocations. We also observed twins in a few regions of the NW. The fracture features of the NW suggest ductile nature.