The atomic structure of a  = 5 (310)[001] grain boundary was determined by using a synergistic approach that involved high-resolution electron microscopy and atomistic structure calculations. The effect and distribution of point defects at the grain boundary were determined by using molecular statics calculations and N-body empirical potentials to estimate the relaxed grain-boundary structures and energies that resulted from various initial structures and stoichiometries. Monte Carlo calculations confirmed the stability of the lowest-energy structure, which contained Ni antisite defects that were adjacent to the grain-boundary plane. It was found that multi-slice image simulations of the structure were in good agreement with experimental high-resolution electron microscopic images.

R.W.Fonda, M.Yan, D.E.Luzzi: Philosophical Magazine A, 1997, 75[6], 1689-714