Ab initio based rate theory model of radiation induced amorphization in β-SiC

Abstract An ab initio informed rate theory framework for a multicomponent system is developed and used to model radiation induced amorphization in β-SiC. Based on the published modeling and experimental studies we propose three possible energy landscapes (ELs) for defect recombination in SiC. We demonstrate that defect ELs have a dramatic effect on the shape of the dose to amorphization vs. temperature curve and on the critical temperature to amorphization Tcr. In the no-barrier EL model, Tcr is correlated with the mobility of silicon interstitials, while in the recombination and trapping models Tcr is governed by the rate of defect recombination. We conclude that both the defect migration barrier and the defect recombination barrier are key parameters to consider when modeling radiation resistance of SiC, and possibly of other multi-component covalent materials.