Abstract
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. Nanocrystalline 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 coarsegrained 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.