title: Computer simulations of the mechanical properties of metals.
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. 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.
authors.affiliation: Technical University of Denmark, DK-2800, Lyngby, Denmark.
authors.forename: J
authors.initials: J
authors.lastname: Schiøtz
authors.forename: T
authors.initials: T
authors.lastname: Vegge
mesh_terms: D003198:Computer Simulation; D003300:Copper; D008422:Materials Testing; D019563:Mechanics; D008670:Metals; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D008670:Metals; D003300:Copper