It was pointed out that, when the Peierls model for dislocations was properly generalized to 2 dimensions, it was possible to obtain a realistic description of dislocation cores having planar extension. This was an alternative to the use of large-scale atomic simulations. Instead of balancing the acting forces by numerically solving the Peierls

integral equation, it was possible to use a variational procedure for the energy. The atomic misfit energy could be obtained from the γ-surface, as determined by using ab initio electron density functional methods. An even better description could be obtained thus, than by simulations; which had to use empirical interatomic potentials. In the case of Pd, where calculations of the γ-surface and atomic simulations were available, the core structure was determined by using the generalized Peierls model. The agreement with atomic simulations was excellent.

The Core Structure of Dislocations - Peierls Model versus Atomic Simulations in Pd. G.Schoeck: Computational Materials Science, 2001, 21[1], 124-34