Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide

We present an analytical bond-order potential for silicon, carbon, and silicon carbide that has been optimized by a systematic fitting scheme. The functional form is adopted from a preceding work [Phys. Rev. B 65, 195124 (2002)] and is built on three independently fitted potentials for $\mathrm{Si}\mathrm{Si}$, $\mathrm{C}\mathrm{C}$, and $\mathrm{Si}\mathrm{C}$ interaction. For elemental silicon and carbon, the potential perfectly reproduces elastic properties and agrees very well with first-principles results for high-pressure phases. The formation enthalpies of point defects are reasonably reproduced. In the case of silicon stuctural features of the melt agree nicely with data taken from literature. For…

• UD
  Universität Duisburg-Essen