PNNL

Abstract

Molecular dynamics simulations are used to study the statistics of damage production in 3C-SiC due to C, Si and Au primary knock-on atoms (PKAs) over energies from 0.25 to 50 keV. In order to account for the different displacement energies on the Si and C sublattices and accurately assess the damage efficiency, a modified version of the SRIM (Stopping and Range of Ions in Matter) code, with the electronic stopping turned off to duplicate the molecular dynamics conditions, was used to calculate the statistics of damage production for the same PKAs over the energy range from 0.1 to 400 keV under the binary collision approximation using threshold displacement energies of 20 and 35 eV for C and Si, respectively. Using the modified SRIM predictions as a reference, the efficiencies of total damage production are determined for C, Si and Au PKAs as functions of energy. The efficiency for production of C displacements is similar for all PKAs; however, C PKAs have a much lower efficiency for producing stable Si displacements than Si and Au PKAs, which leads to a much higher ratio of C to Si displacements for C PKAs. These results are consistent with the experimental damage production behavior observed in SiC irradiated with C, Si and Au ions at 150 K.