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Published online by Cambridge University Press: 15 February 2011
Molecular dynamics simulations using a bond-order potential were carried out to investigate the behavior under load of several <001> and <011> symmetrical tilt grain boundaries in diamond. Cohesive energies, work for fracture, maximum stresses and strains as functions of the type of grain boundary were evaluated. It was found that special short-periodic GBs possess higher strength and resistance to a crack propagation than GBs in the nearby misorientation range. Crack behavior in polycrystalline diamond samples under an applied load was also simulated, and found to be predominantly transgranular.