Universality of point defect structure in body-centered cubic metals

Abstract

Density functional theory calculations show that the lowest energy structure of a self-interstitial atom defect is universal to all the nonmagnetic bcc metals. The defects adopt linear configurations with the orientation of their axes. The formation and migration energies, elastic dipole tensors, and relaxation volumes of all the point defects in all the bcc metals are tabulated in a form suitable for macroscopic simulations, for example, for predicting radiation-induced swelling. The authors also show how elastic relaxation parameters vary along the defect migration pathways.