Abstract
Uranium borides are currently being investigated as an accident tolerance fuel or advanced technology fuels (ATFs) to replace conventional UO2 fuel due to their high uranium density and high thermal conductivity. The surface properties of diverse facets of a crystal are pivotal for understanding different corrosion behaviors, fission gas bubble behaviors, and equilibrium morphologies. In this study, we employ density functional theory (DFT) calculations to investigate the surface properties of uranium borides. The surface orientations with maximum miller index up to 4, 1, and 2 for UB2, UB4 and UB12 were analyzed, respectively. Based on the calculated surface energies, the other surface properties of uranium borides were obtained through Wulff construction, including equilibrium morphology, dominant surface orientations, area-weighted surface energy and work function. Additionally, grain boundaries (GBs) have a significant impact on material properties, such as mechanical properties, corrosion behavior, and resistance to irradiation. Therefore, we use DFT calculations to determine the GB energies and work of separation for three low-Σ (7) symmetrical tilt GBs (STGB) and two twist GBs (TGB).
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