Electronic structure of the (130) symmetrical tilt grain boundary in an fcc metal

Abstract

We discuss the electronic structure of a grain boundary in a metal, using a tight-bindings $s$-like Hamiltonian. We consider the symmetrical tilt boundary in an fcc crystal, with a misorientation angle of 36°52′ between the $〈100〉$ axis of the grains. Two different microscopic models, obtained by computer simulation techniques, and corresponding to the same macroscopic boundary parameters, are studied. The calculation indicates the presence of localized states associated with the boundary. Rudimentary relaxation is introduced to restore charge neutrality at the boundary. The band-energy contribution to the specific boundary energy is evaluated.