The atomic structures and energies of symmetrical <001> tilt grain boundaries were calculated, for a wide range of misorientation angles, by using a many-body analytical potential. Calculations were also performed, for some selected short-period boundaries, by using tight-binding and first-principles density-functional methods. The grain boundary energies which were derived from the tight-binding and first-principles methods were about 75% of those calculated using the analytic bond-order potential. The energy rankings of the boundaries which were calculated using the empirical potential were similar to those calculated using the tight-binding and density functional approaches. Atomic-level energy and stress distributions which were calculated using the bond-order potential revealed relationships between local interface reconstruction and the extent and magnitude of hydrostatic and shear stresses.

Atomistic Simulations of Structures and Mechanical Properties of Polycrystalline Diamond: Symmetrical <001> Tilt Grain Boundaries. O.A.Shenderova, D.W.Brenner, L.H.Yang: Physical Review B, 1999, 60[10], 4043-52