The atomic structures, energies and stress distributions of symmetrical <011> tilt grain boundaries and selected triple-junctions in diamond, and in a multiply-twinned diamond particle, were calculated by using an analytical bond order potential function. In general, the energies of <011> tilt grain boundaries were about 1J/m2 lower than those of <001> tilt grain boundaries, as calculated using the same analytical potential. The energy ordering for 2 models of the Σ = 3 (2¯11) grain boundary, as obtained using the present bond-order potential, was consistent with results of a tight-binding model. The atomic structures of selected triple-junctions of <011> grain boundaries were modelled and atomic reconstructions within triple-junction cores were suggested that eliminated dangling bonds. In spite of a perfect geometrical matching of structural units within the triple-junction cores, excess energies and stresses existed in the vicinity of these structures. The characteristics of the atomic stress distributions in multiply twinned particles agreed with the predictions of continuum disclination theory.

Atomistic Simulations of Structures and Mechanical Properties of <011> Tilt Grain Boundaries and their Triple Junctions in Diamond. O.A.Shenderova, D.W.Brenner: Physical Review B, 1999, 60[10], 7053-61