Validating computed grain boundary energies in fcc metals using the grain boundary character distribution

Abstract

The grain boundary character distribution (GBCD) is a direct measurement that can be determined from a single planar section. Since the GBCD is inversely related to the grain boundary energy distribution, it offers a useful metric for validating grain boundary energy calculations. Comparisons between the measured GBCD and calculated energies for 388 grain boundaries in Al show that, for boundaries with a statistically reliable number of observations, including general, Σ3, Σ7, Σ11 and 〈1 1 1〉 twist boundaries, the GBCD and calculated grain boundary energy have weighted correlation coefficients of approximately 0.9, reproducing both qualitative and quantitative trends seen in simulations. GBCDs for Ni and Al are positively correlated, as predicted by simulation. By combining GBCD measurements with simulation results, we validate grain boundary energy simulations in both low and high stacking fault energy metals.