An investigation was made of the degree of grain boundary positional disorder in computer-generated face-centered cubic nanocrystalline Ni samples, as a function of grain size. It was found that these grain boundary atoms displayed a lack of a second peak in the pair distribution function by virtue of their classification, and find further that such a class of atoms could not be easily selected via an energy criterion. Despite being positionally disordered, atomic visualization demonstrated that even these atoms could display a certain degree of regularity by belonging to, for example, localized regions of misfit. This again confirmed that, in terms of the degree of disorder, the nature of the nanocrystalline grain boundary network was not fundamentally different to that of the polycrystalline regime.

Atomic Positional Disorder in FCC Metal Nanocrystalline Grain Boundaries. P.M.Derlet, H.Van Swygenhoven: Physical Review B, 2003, 67[1], 014202 (8pp)