Generalized stacking-fault curves along the [121] and [110] directions were calculated from first principles. The curves were used, in the classic Peierls-Nabarro model, in order to calculate the Peierls barriers and stresses for Shockley partials and unsplit edge dislocations. The stresses which were predicted by using relaxed generalized stacking-fault curves agreed well with experiment. The numerical results were also compared with a new analytical expression for the Peierls stress. The generalized stacking-fault curves were calculated via a pseudopotential implementation of density functional theory. The accuracy of the method was tested by calculating stacking fault energies for various metals. These values compared favourably with other theoretical and experimental data.

Peierls Barriers and Stresses for Edge Dislocations in Pd and Al Calculated from First Principles J.Hartford, B.Von Sydow, G.Wahnström, B.I.Lundqvist: Physical Review B, 1998, 58[5], 2487-96