Computer simulation was used to investigate the structure and properties of extrinsic grain-boundary defects in the S11 <101>{131} symmetrical tilt boundary. An embedded-atom method potential was used to represent Al. Standard molecular dynamics relaxation techniques were used to calculate equilibrium structures near to 0K. Extrinsic grain boundary dislocations were introduced into the models by applying the exact anisotropic elastic displacement field for a bicrystal interface. Some dislocations were accompanied by geometrically necessary steps (in which case the pair formed a disconnection) to avoid the formation of grain boundary faults. The structure and properties of the equilibrium grain boundary were compared with those of grain boundaries which contained steps, dislocations and disconnections.

Computer Simulation of Extrinsic Grain-Boundary Defects in the S11, <101>{131} Symmetric Tilt Boundary. R.J.Kurtz, R.G.Hoagland, J.P.Hirth: Philosophical Magazine A, 1999, 79[3], 683-703