Atomic-scale simulation of displacement cascades and amorphization in β-SiC

Molecular dynamics (MD) methods with a modified Tersoff potential have been used to simulate Si displacement cascades with energies up to 50 keV and to compare clustering behavior for Si and Au recoils in β-SiC (3C). The results show that the lifetime of the thermal spike is very short compared to that in metals, and that the surviving defects are dominated by C interstitials and vacancies for Si displacement cascades. Only 19% of the interstitial population is contained in clusters, with the largest cluster containing only four interstitial atoms for energetic Si recoils. The energy dependence of stable defect formation exhibits a power-law relationship. The high energy Si recoil generates multiple sub-cascades and forms dispersed defect configurations. These results suggest that in-cascade amorphization in SiC does not occur with any high degree of probability during the lifetime of Si cascades. On the other hand, large disordered domains are created in the cascades produced by 10 keV Au recoils. Structure analysis indicates that these highly disordered regions have amorphous characteristics. The data for the cluster spectra have been used to calculate the relative cross-sections for in-cascade amorphization (or clustering) and defect-stimulated amorphization. The ratios of these cross-sections for Si and Au are in excellent agreement with those derived from a fit of the direct-impact/defect-stimulated model to experimental data.