The Effects of Potential Function of MD on Uniaxial Deformation Behaviour of Ni Nano-crystal by Molecular Dynamics

Abstract

Molecular dynamics simulation of nickel single nanocrystal in the uniaxial tensile and compressive deformation is performed using three kinds of potentials (EAM, Finnis Sinclair and Morse potential) to investigate the effect of potential on the deformation mode. The effect of potential was observed under tensile loading; crystallinity was broken down in the case of Morse potential, phase transformation (fcc→hcp) was caused in the case of FS potential, and (111) [101] slip was observed in the case of EAM potential. Similar development of twin deformation, (111) [112], was observed in all the cases under compressive loading.