Effects of Difference in Molecular Dynamics Potential on Uniaxial Deformation Behaviour of Ni Nano-Crystal
Takashi ISHIBA, Moritaka HIDA and Akira SAKAKIBARA
Abstract:Molecular dynamics simulation of nickel single nanocrystal composed of 1550 atoms in the uniaxial tensile and compressive deformation was performed using three kinds of potentialsiMorse, Finnis-Sinclair and EAM potentialj to investigate the effect of potential on the deformation mode. The effect of potential was observed under tensile loading ; phase transformationifcc¨hcpjoccurred above the elastic limit of elongation in the case of Morse and Finnis-Sinclair 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. Key Words:Molecular Dynamics, Morse potential, Finnis-Sinclair potential, EAM potential, Structural Change