Molecular Dynamics Study of Mechanical Properties of Copper

摘要

Mechanical properties of copper have been studied using effective-medium theoryand Molecular Dynamics simulations. At room temperature we calculate the tensile stiffnesses of systems that are elongated along different crystal orientations. These stiffnesses are in very good agreement with the experimental values, the error being less than 5%. The elastic constants obtained frpm 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 have 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.