Dependence of simulated radiation damage on crystal structure and atomic misfit in metals

Abstract

This study investigates the evolution of radiation damage in three metals in the low temperature and high radiant flux regime using molecular statics and a Frenkel pair accumulation method to simulate up to 2.0 displacements per atom. The metals considered include Fe, equiatomic CrCoNi, and a fictitious metal with similar bulk properties to the CrCoNi composed of a single atom type referred to as an A-atom. CrCoNi is found to sustain higher concentrations of dislocations than either the Fe or A-atom systems and more stacking faults than the A-atom system. The results suggest that the difference between the concentrations of vacancies and interstitials is substantially smaller for CrCoNi than the A-atom system, perhaps reflecting that the sink capture radius is smaller in CrCoNi due to the roughened potential energy landscape. A model that partitions the major contributions from defects to the stored energy is described, and serves to highlight a general need for higher fidelity approaches to point defect identification.