Comparing calculated and measured grain boundary energies in nickel

Recent experimental and computational studies have produced two large grain boundary energy data sets for Ni. Using these results, we perform the first large-scale comparison between measured and computed grain boundary energies. While the overall correlation between experimental and computed energies is minimal, there is excellent agreement for the data in which we have themost confidence, particularly the experimentally prevalent R3 and R9 boundary types. Other CSL boundaries are infrequently observed in the experimental system and show little correlation with computed boundary energies. Because they do not depend on observation frequency, computed grain boundary energies aremore reliable than the experimental energies for low population boundary types. Conversely, experiments can characterize high population boundaries that are not included in the computational study. Together the experimental and computational data provide a comprehensive catalog of grain boundary energies in Ni that can be used with confidence by microstructural scientists. ! 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.