Computer simulation of a 10 keV Si displacement cascade in SiC

The threshold energy for atomic displacement and the evolution of high-energy displacement cascades in beta-SiC have been examined using molecular dynamics simulations. A modified form of the Tersoff potential was used in combination with a repulsive potential obtained from density functional theory to describe the interactions between the atoms. The evolution of lattice damage in a 10 keV Si cascade was studied for about 10 ps. The system size varied from 8000 atoms for the displacement energy calculations to 192,000 atoms for the cascade simulations. The results indicate that the minimum displacement energy is about 36 eV for Si and 28 eV for C. The cascade lifetime was found to be of the order of 0.1 ps, and the surviving C vacancies and interstitials outnumbered the corresponding Si defects by a factor of about 3. These results are discussed in light of previous theoretical and experimental studies of radiation damage in SiC. (C) 1998 Elsevier Science B.V. All rights reserved.