On Modeling the Evolution of Radiation Damage in Silicon Carbide

Abstract

Experimental charged-particle irradiations and multi-scale computer simulations have been used to investigate the primary damage state and evolution of damage in silicon carbide as functions of temperature and charged-particle mass and energy. Atomistic simulations of energetic C and Si collision cascades, similar to those created by reactor neutrons, indicate that single interstitials, vacancies, antisite defects, and small defect clusters are produced. The point defects are dominated by close Frenkel pairs, and atomistic simulations indicate that the activation energies for recombination of most close pairs range from 0.24 to 0.38 eV, which suggest significant reduction in defect survivability at room temperature. Atomistic simulations have also determined that the activation energies for long-range diffusion of C and Si interstitials are 0.7 and 1.5 eV, respectively. Using these activation energies and ab initio results as input parameters, a kinetic Monte Carlo (MC) simulation model has been developed to study isochronal annealing of defects in SiC between cascade events. The defects are produced by a 10 keV Si cascades in a molecular dynamics (MD) simulation cell, and these defects are then accurately transferred to defect lattice sites in the Monte Carlo model to investigate defect recovery. By transferring defects states back and forth between the MD and MC environments, damage accumulation can be investigated as a function of temperature. Charged particle irradiations are often used to simulate radiation damage from neutrons and radioactive decay; however, at extreme charged-particle fluxes used in irradiation studies to simulate radiation damage in nuclear materials, the ratio of ionization rate to displacement rate can have a significant impact on observed temperature-dependent processes, which can affect both interpretation and model development. At high charged-particle fluxes, the defect recovery rates in SiC increase nearly linearly with the ratio of ionization rate to displacement rate. A fundamental understanding of these ionization effects is needed if charged particle irradiation results are to be used to develop predictive models of damage evolution in nuclear materials, such as SiC, as functions of time, temperature and dose rates.