A family of embedded atom model potentials, all based upon accurate quantum-mechanical calculations, was used to study the relationship between the Peierls stress and the core properties of the a/2<111> screw dislocation in body-centered cubic Ta. It was found that the Peierls stress was a function of the core-polarization curvature near to the

equilibrium core configuration. The results suggested that the computationally available core-polarization curvature was a useful criterion for designing high-performance materials.

Role of Core Polarization Curvature of Screw Dislocations in Determining the Peierls Stress in BCC Ta - a Criterion for Designing High-Performance Materials. G.Wang, A.Strachan, T.Çağłn, W.A.Goddard: Physical Review B, 2003, 67[14], 140101 (4pp)