Computer simulations of the mechanical properties of metals

Atomic-scale computer simulations can be used to gain a better understanding of the mechanical properties of materials. In this paper we demonstrate how this can be done in the case of nanocrystalline copper, and give a brief overview of how simulations may be extended to larger length scales. Nanocrystline metals are metals with grain sizes in the nanometre range, they have a number of technologically interesting properties such as much increased hardness and yield strength.

Our simulations show that the deformation mechanisms are different in these materials than in coarse-grained materials. The main deformation is occurring in the grain boundaries, and only little dislocation activity is seen inside the grains. This leads to a hardening of the material as the grain size is increased, and the volume fraction of grain boundaries is decreased.