Influence of orientation and temperature on the mechanical properties and deformation behavior of nickel nanowire under bending: A large scale molecular dynamics simulation

Abstract

The present work reports the mechanical properties of Ni nanowire (NW) of different orientations ([0 1 0] (orientation −1); [1 1 1] (orientation-2); [1–10] (orientation-3)) and temperatures (10 K, 100 K and 300 K) via molecular dynamics (MD) simulations using a three-point bending test. For the above studies Ni NW of size 100 Å (x-axis) × 1000 Å (y-axis) × 100 Å (z-axis) is considered. Embedded atom method potential is used for Ni-Ni atomic interaction. From the load–displacement curves, Young’s modulus and yield strength are calculated. With the increase of NW temperature, a decrease in Young’s modulus and yield strength values are noticed. Twisting of NW is observed only at orientation-2 NW at 300 K and orientation-3 NW at all three temperatures under bending. Fracture of NW at the left rigid region is noticed only at 100 K samples for orientation-2 and orientation-3.