The semi-discrete variational generalized Peierls-Nabarro model was used to study dislocation properties. The generalized stacking-fault energy surface in this model was calculated by using first-principles density functional theory and the embedded-atom method. Core properties, including the width, dissociation behavior, energetics and Peierls stress were investigated for various dislocations. The correlation between core energetics and Peierls stress was considered. The results revealed a simple relationship between the Peierls stress and the ratio of the core width to the atomic spacing. It was found that, although the embedded-atom method revealed the general trends in various dislocation properties, it failed to predict the correct finer core structure. This, in turn, could affect the Peierls stress by about an order of magnitude.

Generalized Stacking-Fault Energy Surface and Dislocation Properties of Aluminium. G.Lu, N.Kioussis, V.V.Bulatov, E.Kaxiras: Physical Review B, 2000, 62[5], 3099-108