Survey of computed grain boundary properties in face-centered cubic metals: I. Grain boundary energy

The energies of a set of 388 distinct grain boundaries have been calculated based on embedded-atom method interatomic potentials for Ni and Al. The boundaries considered are a complete catalog of the coincident site lattice boundaries constructible in a computational cell of a prescribed size. Correlations of the boundary energy with other boundary properties (disorientation angle, Σ value, excess boundary volume and proximity of boundary normals to 〈1 1 1〉) are examined. None of the usual geometric properties associated with grain boundary energy are useful predictors for this data set. The data set is incorporated as supplementary material to facilitate the search for more complex correlations. The energies of corresponding boundaries in Ni and Al are found to differ by approximately a scaling factor related to the Voigt average shear modulus or C44. Crystallographically close boundaries have similar energies; hence a table of grain boundary energies could be used for interpolation.