Atomistic simulations were used to investigate the energy and structure of symmetrical and asymmetrical Σ3 <110> tilt grain boundaries. A non-linear conjugate gradient algorithm was used, together with an embedded-atom method potential for Cu and Al, to generate the equilibrium 0K grain-boundary structures. A total of 25 <110> grain boundary structures was explored in order to identify the various equilibrium and metastable structures. Simulation results showed that the Σ3 asymmetrical tilt grain boundaries in the <110> system were composed only of structural units of the two Σ3 symmetric tilt grain boundaries. The energies for the Σ3 grain boundaries were similar to previous experimental and calculated grain boundary energies. A structural unit and faceting model for Σ3 asymmetrical tilt grain boundaries fitted all of the calculated asymmetrical grain-boundary structures. The significance of these results was that the structural unit and facet description of all Σ3 asymmetrical tilt grain boundaries could be predicted from the structural units of the Σ3 coherent twin and incoherent twin boundaries, for both Cu and Al.

Structures and Energies of Σ3 Asymmetric Tilt Grain Boundaries in Copper and Aluminium. M.A.Tschopp, D.L.McDowell: Philosophical Magazine, 2007, 87[22], 3147-73