Exploring long-time response to radiation damage in MgO

Abstract

Using a variety of computational modeling and simulation methods, we examine the production and long-time evolution of damage created in irradiated MgO. We find that the damage produced in low energy (order 1keV) collision cascades typically consists of point defects and small defect clusters. Over long times, interstitials annihilate with vacancies and aggregate with other interstitials, forming larger clusters that exhibit surprising behavior. For example, a six-atom interstitial cluster is found to have extremely high mobility. The implications of highly-mobile large clusters are explored via a rate theory model and comparison to other materials. We conclude that successful modeling of radiation damage evolution in MgO requires explicit treatment of large interstitial clusters.