Atomistic simulation of thermomechanical properties of β-SiC

A classical bond-order interatomic potential function developed by Tersoff has been applied to study the structural, mechanical, thermal, vibrational, and surface properties of -SiC. The potential has been modified to eliminate the unphysical effects associated with large volumetric deformation. Fundamental bulk properties, e. g. , phonon dispersion curves, thermal expansion coefficient, equation of state, elastic constants, as well as surface relaxation and reconstruction have been studied. Comparisons with available literature data indicate that the modified Tersoff potential gives a reasonably good description of the interatomic forces in -SiC, including angle-dependent interactions, provided only nearest-neighbor interactions are allowed.