Molecular-dynamics study of mechanical properties of copper

Mechanical properties of copper have been studied using effective-medium theory and Molecular-Dynamics simulations. At room temperature we calculate the tensile moduli of systems that are elongated along different crystal orientations. These moduli are in very good agreement with the experimental values, the difference being less than $6\%$. The elastic constants obtained from simulations were also in good agreement with 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 micro-voids are seen to generate near the crack tip. Crack propagation is found to be a result of coalescing micro-voids.