Abstract
An atomistic simulation model for evaluating the stability of crystal under uniaxial tensile force is presented for diamond. The method is based upon the tight-binding approximation, and an interatomic potential which explicitly has an additive cutoff term having a directional dependence is proposed. In the static relaxation procedure for this model, a rigid tetrahedron placed at each atomic position is moved toward the equilibrium configuration by six driving forces, where three are translational and three rotational. As a result, there exists a critical strain of the crystal stability under the uniaxial tensile strain of the [111] direction in diamond. In crystals including vacancies, the strength of the crystal decreased as predicted by Griffith's theoretical treatment. The critical strength of the perfect diamond crystal is found to be about 80 GPa. The nonlinear relationship between stress and strain of diamond under larger external forces is obtained from the results for equilibrium states. The functional form in a cubic polynomial of strain reproduces very well the calculated plots.
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