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Coexistence Of Two Carbon Phases At Grain Boundaries In Polycrystalline Diamond

  • O. Shenderova (a1) and D. W. Brenner (a1)

Abstract

Energies and structures for two models of <001> tilt grain boundaries in diamond have been calculated using a many-body empirical bond-order potential. The first model contains all four-fold coordinate atoms. The second model is a two-phase system in which a graphitic region connects the diamond grains. At selected misorientation angles we predict that the two-phase structures are energetically competitive with the sp 3 bonded structures when the width of the graphitic regions exceed 10–15Å.

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