MOLECULAR-DYNAMICS STUDY OF MECHANICAL-PROPERTIES OF COPPER

Mechanical properties of copper have been studied using effective-medi um theory and Molecular-Dynamics simulations. At room temperature Ne c alculate the tensile moduli of systems that are elongated along differ ent crystal orientations. These moduli are in very good agreement with the experimental values, the difference being less than 6%. The elast ic constants obtained from simulations were also in good agreement wit h experiments. In addition, the point of maximum stress is found to be of the same order of magnitude as the experimental value. Also crack propagation in systems with periodic boundaries has been studied and m icro-voids are seen to generate near the crack tip. Crack propagation is found to be a result of coalescing micro-voids.