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The thermodynamic description of dislocation glide in crystals dependscrucially on the shape of the Peierls barrier that the dislocation has toovercome when moving in the lattice. While the height of this barrier can beobtained unequivocally using saddle-point search algorithms such as the NudgedElastic Band (NEB) method, its exact shape depends on the chosen approximationof the transition pathway of the system. The purpose of this paper is toformulate a procedure that allows to identify the position of the dislocationdirectly from the displacements of atoms in its core. We investigate theperformance of this model by calculating curved paths of a 1/2[111] screwdislocation in tungsten from a series of images obtained recently using the NEBmethod at zero applied stress and for positive/negative shear stressesperpendicular to the slip direction. The Peierls barriers plotted along thesecurved paths are shown to be quite different from those obtained previously byassuming the straight dislocation path.

Calculation of dislocation positions and curved transition pathways in BCC crystals from atomic displacements