Deformation Behavior of Radiation Damaged Nano Copper Single Crystal:A Molecular Dynamics Simulation Study

Abstract

This project work presents a Molecular dynamics(MD) simulation study on radiation damage of Nano copper single crystal and its effect on the deformation behavior and underlying deformation mechanism.At first,perfect Nano copper models will be created using MD simulations.Then the models will be subjected to radiation and the damaged samples will be tested for mechanical characterization by tensile studies at a temperature 300K and strain rate 1010s-1.The MD simulation was performed by using LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator).In this,we studied Irradiated Nano copper-cascade interactions caused by 0.2KeV to 3KeV primary knock-on atoms(PKA)respectively.We found the displacement of atoms(dpa) from its lattice structure that caused for the creation of various defects within the lattice structure.The mechanical properties of the Irradiated Nano copper single crystal are analyzed and both the elastic properties and yields under tension is analyzed.Defects like point(vacancy) and stacking faults,appears in the irradiated Nano copper depending on the incident energy. The Young modulus is significantly reduced by the incident irradiation energy,and the reduction magnitude depends on the vacancy number,which is determined by the incident radiation energy.The mechanism for these changes are also discussed.