PNNL

Abstract

The integration of experimental and computer simulation studies is providing atomic-level understanding of the nature of ion-beam modification in SiC. Density functional theory calculations and molecular dynamics simulations are used to determine stable defect configurations, defect production, and cascade-overlap effects. These studies show that ion implantation in SiC results primarily in the creation of interstitials, vacancies, antisite defects, and small defect clusters that interact to produce long-range structural disorder. The accumulation of damage and defect configurations on both the Si and C sublattices have been determined for a range of ions using multi-axial channeling measurements. The consistent agreement of the experimental and computational results provides atomic-level insights into the interpretation of experimentally observed features.