Atomistic simulations of the dislocation core showed that atomic misfit was often concentrated in the glide plane. It was pointed out that, instead of using a step function to describe the displacement (as in a classical Volterra dislocation), a better description was obtained by assuming a Peierls-type dislocation for which the displacement had an arctan-like shape. The slope at the center was determined by requiring that the total energy had to be a minimum. The elastic energy could be expressed in closed form, and the atomic misfit energy in the glide plane could easily be calculated by using standard numerical integration. When the Peierls model was extended to 2 dimensions, the resultant line energy, line tension and resistance to bowing-out of straight dislocations could be obtained realistically without introducing any adjustable parameters. The manner in which these quantities were affected by the interplanar atomic potential could also be studied. It was noted that, in addition to undergoing the familiar dissociation process, a mixed dislocation could lower its energy via so-called deviation; in which the displacement vector deviated from the direction of the crystallographic Burgers vector, even when this ran along a path of lowest misfit energy.

The Peierls Dislocation - Line Energy, Line Tension, Dissociation and Deviation. G.Schoeck: Acta Materialia, 1997, 45[6], 2597-605