Centro-symmetry Parameter Studies of Defects in Deformed
Copper Single Crystal

Abstract

Molecular Dynamics (MD) simulations of uniaxial tension at nano-scale was carried out for strain rate of 0.0001ps-1 and at temperatures of 10K and 50K respectively on perfect Cusingle crystal and having a horizontal and vertical surface defects in order to investigate the stress-strain response. Also the mechanical properties were investigated at the above stated temperatures. It was seen that mechanical properties were significantly influenced with respect to temperature and with respect to defects. The engineering stress-strain diagram observed for all the specimens showed a zig-zag behavior after the first drop. The first drop in the stress-strain curve is due to the yielding of the material and subsequent drops could be due to formation of deformation mechanism dominated by twins.The sub-structural features such as twins are observed using centro symmetry parameter studies with the help of Ovito software.