Impact of Grain Boundary Structure on Defect Evolution of Polycrystal Aluminum Under Irradiation Through Molecular Dynamics Simulations

High-energy atomic interaction processes are fundamental to a wide range of advanced material technologies, including semiconductor processing, electron microscopy and nuclear power generation. In this study, we employ Molecular Dynamics (MD) simulations to investigate the impact of the primary knock-on atom (PKA) approach on aluminum, focusing on defect evolution resulting from radiation damage. We provide insights into the high-temperature behavior of radiation cascade in aluminum and quantify the extent of damage as a function of the deposited energy using the Norgett−Robinson−Torrens displacements per atom (NRT-dpa) model. We also evaluate defect formation energies for systems containing various grain boundaries and characterize defect evolution and migration. Additionally, we quantify the impact of the distance of the PKA from the grain boundary on microstructure evolution. Our findings provide valuable insights into the effects of radiation damage on aluminum.