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Comparing calculated and measured grain boundary energies in nickel

Authors
Journal
Acta Materialia
1359-6454
Publisher
Elsevier
Publication Date
Volume
58
Issue
15
Identifiers
DOI: 10.1016/j.actamat.2010.05.042
Keywords
  • Grain Boundary Energy
  • Grain Boundary Junctions
  • Md-Simulations
  • Ebsd
  • Serial Sectioning
Disciplines
  • Computer Science

Abstract

Abstract 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 the most confidence, particularly the experimentally prevalent Σ3 and Σ9 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 are more 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.

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