Molecular Dynamics Simulation Of Nano-single Crystal Copper And Performance

Surface effect, tension and bending of nano single-crystal copper are researched on the basis of molecular dynamics using the EAM (embedded atom method) potential.The basic methods of molecular dynamics are summarized. Implement ways of molecular dynamics are studied. A simple molecular dynamics program is given. Some examples are shown on the basis of molecular dynamics using the L-J potential.A relaxation surface effect is simulated on the basis of a molecular dynamics using the EAM (embedded atom method) potential by applying a periodic boundary condition for copper. Surface atom's potential, stress and position changes are presented. Tension stress and strain relation along the z direction is researched about single copper pole near the zero temperature. The elastic modulus is computed. The size of cross change is remarkable under tension. Some explains are given about internal deformations under tension. The two strain rates are applied. The bending of nano-single copper pole is studied also. It proves that nano single-crystal of copper pole has the difference deformation compared with macroscale. The dislocations are seen from the atom snapshot.It is found that surface effect is obvious in the nanoscale. Nanometer material stress is not zero without force. The stress-strain curves are different from macroscale situation. Varied strain rates have different effects to nanometer material deformation. Compared with macroscale, nanoscale mechanical behaviour of bending is dissimilarity.