Topological connectivity analysis of accumulated radiation damage from multiple molecular dynamics recoil cascades

Abstract

ABSTRACTThe results of sequential large-scale molecular dynamics (MD) simulations of radiation damage cascades in Gd2Ti2O7 and Gd2Zr2O7 are presented. Twelve alpha recoil cascades, each due to a recoil atom with 40 keV of kinetic energy, are performed in both materials and a stark contrast in behaviour observed. Topological connectivity analysis is used to analyse the structural evolution of the two systems. Our results provide important insight into accumulation of disorder in pyrochlore-structured ceramics.