Density functional theory studies of screw dislocation core structures in bcc metals

Abstract

The core structures of d111 screw dislocations in bcc metals are studied using density functional theory in the local-density approximation. For Mo and Fe, direct calculations of the core structures show the cores to be symmetric with respect to 180 rotations around an axis perpendicular to the dislocation line. The magnetic moment in the Fe core is shown to be reduced relative to the bulk value. Calculations of nsurfaces and the elastic constants B , C ' and c 44 are reported for Fe and all group VB and VIB metals. Using a criterion suggested by Vitek and Duesbery the calculations point to symmetric core structures for all the studied metals.