Molecular dynamics simulations based on the empirical Tersoff potential were performed to examine the structure of the polycrystalline SiC containing antisite defects. To locate the defects, 2 types of crystallite were used as a model of the grain in polycrystalline SiC: the model structure I contains the defects located randomly in the crystallite; the structure II contains the defects located only on the surface of the crystallite. As a result of calculating the lattice parameters, the strain in structure I was one to two orders larger than that in structure II. The comparison between the simulation results with experimental observations indicated that the C antisite defects were easily incorporated into the crystallites in C-rich polycrystalline SiC, whereas the Si antisites were difficult to locate in the crystallites in Si-rich polycrystalline SiC.

Analysis and Location of Antisite Defects in Polycrystalline SiC. T.Takeshita: Journal of Applied Physics, 2008, 103[6], 063521