We investigated the effects of tensile direction and periodic boundary condition (PBC) on the mechanical properties of single crystal diamond (SCD) under tensile loading, using MD simulations with the second-generation reactive empirical bond order (REBO) potential. We found that when the Poisson’s ratio is assumed to be constant under the canonical (NVT) ensemble and the PBC is applied to all directions of X, Y, and Z, each qualitative relation between a mechanical property such as tensile strength or Young’s modulus and the tensile direction is in agreement with both the results calculated by the first principle and by the cleavage energy method. In addition, we found that when the PBC is applied only to the Y direction under the NVT ensemble, each qualitative relation between a mechanical property and the tensile directions is in agreement with the MD results using the Tersoff potential.
Our results indicate that the second-generation REBO potential is also useful for MD simulations on the tension of diamond.
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