Molecular dynamics simulations were used to study the mechanisms associated with dislocation nucleation from bicrystal [001] interfaces in Al. Three interface misorientations were studied, including the Σ5 (310) boundary, which has a high density of coincident atomic sites. Molecular dynamics simulations show that full dislocation loops were nucleated from each interface during uniaxial tension. After the second partial dislocation was emitted, a ledge remains within the interface at the intersection of the slip plane and the bicrystal boundary. A disclination dipole model was proposed for the structure of the distorted interface accounting for local lattice rotations and the ledge at the nucleation site.

Nucleation of Dislocations from [001] Bicrystal Interfaces in Aluminum. D.E.Spearot, K.I.Jacob, D.L.McDowell: Acta Materialia, 2005, 53[13], 3579-89