Using a Peierls model which was generalized to 2 dimensions, the core structure of dislocations having a Burgers vector of a[111] was determined. The results were compared with published atomic computer simulations which had used an empirical interatomic potential. When the elastic constants and the γ-surface which resulted from this potential were used in the generalized Peierls model, the results showed close agreement. This showed that the generalized Peierls model was a useful alternative to the extensive calculations which were required by atomic simulation. When the γ-surface was available from ab initio electron density functional theory, the generalized Peierls model could give more realistic results than simulations which relied upon empirical potentials.

The Core Structure of Dissociated Dislocations in NiAl. G.Schoeck: Acta Materialia, 2001, 49[7], 1179–87