Grain boundary self-diffusion and point defect interactions in α-U via molecular dynamics

Though metallic U-Zr fuel has been used in nuclear reactors since the 1960s, many of its fundamental and thermodynamic properties are still unknown. The α-U phase, which has a highly anisotropic crystal structure and physical properties, is present in U-Zr fuel. The character and behavior of α-U grain boundaries will strongly impact fuel thermophysical performance under irradiation. We study the interaction of point defects with grain boundaries, diffusion along grain boundaries, and the predicted diffusional creep behavior of α-U via molecular dynamics. We calculate the segregation energy of vacancies and interstitials to grain boundaries and quantify the biased sink strength of the grain boundaries, and observe that this sink strength is not strongly dependent on the grain boundary orientation. We also find that grain boundary diffusivity is strongly dependent on the grain boundary energy and grain boundary orientation. The presence of point defects within the grain boundary can induce diffusion in grain boundaries with low formation energies and can enhance diffusion in high-energy grain boundaries. We also find that diffusional creep of α-U at prototypical metallic fuel operation conditions is extremely high and could help explain observed metallic fuel swelling behaviors.