Simulation of Deformation of Ni Twinned Nanocrystal Model by Molecular Dynamics

Molecular dynamics simulation of nickel crystal under uniaxial tensile and compressive deformation was performed for single nenocrystal model and twinned nanocrystal model composed of 1550 atoms using EAM (embedded atom method) potential with the object of investigating deformation induced phase tranformation (especially twin deformation). In the case of single nanocrystal model, the evolution and development of twin deformation, (111)[11(2)], is observed under compressive loading in [001] direction, whereas either slip or twin deformation is not recognized under tensile loading. In the case of twinned nanocrystal model, twin, (111)[11(2)], decreases and disappears under tensile loading, and develops under compressive loading, It is suggested from the difference of results between single nanocrystal model and twinned nanocrystal model that it is easy for twin to induce local deformation.