Energies and Atomic Structures of Grain Boundaries in Diamond: Comparison With Grain Boundaries in Silicon

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<jats:title>ABSTRACT</jats:title><jats:p>Fairly different features of grain boundaries in diamond from those in Si were experimentally observed in diamond thin films. As the first step in order to understand the fundamental properties of grain boundaries in diamond, the energy and atomic structure of the {122} σ=9 tilt boundary have been calculated for the first time by using the tight-binding electronic theory. The results have been compared with the calculations of the same boundary and the {111} σ=3 boundary in Si. It has been shown that the σ=9 boundary in diamond has a very large interfacial energy caused by the large bond rigidity as compared with the boundaries in Si and the {111}σ=3 boundary in diamond. This point should be related to the observation that the {122}σ =9 boundary is rarely found in diamond thin films.</jats:p>

Journal

  • MRS Proceedings

    MRS Proceedings 339 1994-01-01

    Springer Science and Business Media LLC

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