Role of defect trapping in the enhanced corrosion resistance of Ni–Mo alloys with yttrium and yttrium oxide additions

Abstract Corrosion of structural alloys remains a critical challenge for advanced molten salt reactors, where aggressive fluoride salts promote continuous dissolution at the salt–metal interface. While most mitigation strategies emphasize thermodynamic stability, kinetic control of atomic transport has received comparatively less attention. Here, we propose a corrosion mitigation strategy based on diffusion control and vacancy trapping by dilute yttrium (Y) solutes and yttrium oxide (Y 2 O 3 ) dispersions in Ni alloys. A combined computational and experimental approach integrates density functional theory (DFT), self-consistent mean-field (SCMF) diffusion modeling, and an impurity trapping model to quantify the impact of defect trapping on effective vacancy mobility. Strong first-nearest-neighbor vacancy–Y binding, off-lattice vacancy configurations, and elevated rotational and dissociation barriers result in pronounced suppression of vacancy diffusivity, while Y 2 O 3 -associated sites treated as fixed traps in the model further reduce the mobile vacancy population. Ni–Mo (NM), Y-modified (NMY), and Y 2 O 3 -containing (NMYO) alloys were tested in molten fluoride salt at 750 ∘ C. Corrosion penetration decreases systematically from NM to NMY to NMYO, consistent with the predicted reduction in vacancy-mediated transport. The same trend is observed in mass change, with net weight loss decreasing from 0.52% for NM to 0.23% for NMY and 0.09% for NMYO. These results are consistent with an alloy-side transport contribution from defect trapping and reduced atomic transport. This study therefore suggests point defect engineering as a promising alloy design strategy for extreme nuclear environments.