A review was presented of the development and current status of ab initio methods that were used to model the core structures of dislocations in elemental refractory metals and intermetallic alloys. Methods which used flexible boundary conditions or dislocation dipoles permitted the direct simulation of dislocations, while methods which were based upon the Peierls–Nabarro approximation used the generalized stacking-fault energy to model the restoring force across the lattice discontinuity produced by the dislocation. This energy function could be derived from first-principles reference calculations. Emphasis was placed on methods and applications where plastic deformation was complex and Schmid’s law was violated.

First-Principles Simulations of Dislocation Cores. C.Woodward: Materials Science and Engineering A, 2005, 400-401, 59-67