Finite-temperature first-principles calculations of Al 〈100〉 symmetric tilt grain-boundary energy

Abstract

ABSTRACT The energies of small-angle tilt grain-boundaries have been predicted using the Read–Shockley model based on dislocation theory. However, experimentally observed energies have been inconsistent with the Burgers vector-dependent values derived from this theory. Finite-temperature predictions of grain-boundary energies, performed via first-principles calculations, show consistency with the experimental results, unlike energies determined by the Read–Shockley model.