Computation of Five-Dimensional Grain Boundary Energy

Abstract

A broken-bond type computational method has been developed for the calculation of the five-dimensional grain boundary energy. The model allows quick quantification of the unrelaxed five-dimensionally specified grain boundary energy in arbitrary orientations. It has been validated on some face-centred cubic metals. The stereo projections of grain boundary energy of Σ3, Σ5, Σ7, Σ9, Σ11, Σ17b and Σ31a have been studied. The results of Ni closely resemble experimentally determined grain boundary energy distribution figures, suggesting the overall anisotropy of grain boundary energy can be reasonably approximated by the present simple model. Owing to the overlooking of relaxation matter, the absolute values of energy calculated in present model are found to be higher than molecular dynamic based results by a consistent magnitude, which is 1Jm −2 for Ni. The coverage of present method forms a bridge between atomistic and meso-scale simulations regarding polycrystalline microstructure.