Electronic Effects on Grain Boundary Structure in Bcc Metals

Abstract

AbstractThe dominant factor in determining the atomic structure of grain boundaries is the crystal structure of the material, e.g. FCC vs. BCC. However, for a given crystal structure, the structure of grain boundaries can be influenced by electronic effects unique to the element comprising the crystal. Understanding and modeling the influence of electronic structure on defect structures is a key ingredient for successful atomistic simulations of materials with more complicated crystal structures than FCC. We have found that grain boundary structure is a critical test for interatomic potentials. To that end, we have fabricated the nominally identical Σ5 (310)/[001] symmetric tilt grain boundary in three different BCC metals (Nb, Mo, and Ta) by diffusion bonding precisely oriented single crystals. The structure of these boundaries have been determined by high resolution transmission electron microscopy. The boundaries have been found to have different atomic structures. The structures of these boundaries have been modeled with atomistic simulations using inter-atomic potentials incorporating angularly dependent d–state interactions, as obtained from Model Generalized Pseudopotential Theory. We report here new experimental and theoretical results for Ta