Mesoscale simulations of radiation damage effects in Materials: A SEAKMC perspective

Abstract

Radiation damage presents a unique challenge for material simulations, with processes ranging from picoseconds to decades in time and nanometers to meters in length. Particularly, the understanding of many processes and fundamental mechanisms at the mesoscale are still lacking. In this paper, the self-evolving kinetic Monte Carlo (SEAKMC) method and its application to study mesoscale defect interaction is presented. SEAKMC is an off-lattice atomistic kinetic Monte Carlo approach which conducts ‘on-the-fly’ saddle point searches (SPS) using selective active volumes. The main components of SEAKMC are examined with focus on the comparative benefits of this method. Future areas of improvement are outlined, including suggestions for general improvements to SPS methods by reducing redundant searching and making predictive initial guesses for point defect migration events. Previous applications of SEAKMC to radiation effects in materials are briefly reviewed. Some potential applications of SEAKMC are given, including discussion of dislocation bias, and the further study of interaction between dislocation loops and point defects, which provide useful insights to understand void swelling, radiation induced segregation, and other important radiation damage processes.