Molecular Dynamics Simulations of Tensile Behavior of Copper

Abstract

Molecular dynamics simulations on tensile deformation of initially defect free single crystal copper nanowire oriented in <001>{100} has been carried out at 10 K under adiabatic and isothermal loading conditions. The tensile behaviour was characterized by sharp rise in stress in elastic regime followed by sudden drop at the point of dislocation nucleation. The important finding is that the variation in dislocation density is correlated with the observed stress-strain response. Several interesting micro- structural features were observed during tensile deformation such as slip, phase transformation and pentagonal structure in necking region affecting the plastic deformation behaviour of single crystal copper nanowire.