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Theoretical study on the hydrogen capture and damage mechanisms of PuO 2 nanograin boundary

Journal of Solid State Chemistry, ISSN: 0022-4596, Vol: 313, Page: 123314
2022
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The hydriding corrosion is harmful to the long-term storage of plutonium (Pu). Since the defect-free PuO 2 overlayer has been proved to resistance hydrogen attack, Pu hydriding is mainly related to such penetrating defects as the grain boundaries (GBs) of PuO 2. We perform comprehensive DFT+ U -D3 calculation and tensile-test simulation to investigate the incorporation and dissolution behaviors of H in PuO 2 GB, and the induced hydrogen damage. The exothermic incorporation and dissolution of H confirm the capture effect of PuO 2 GB, which are contrary to endothermic behaviors of H in PuO 2 bulk. The predicted saturation solubility of H demonstrates that GB is the active site that promotes H dissolution, which is one of the important factors to Pu hydriding. The dissolved H can further weaken the Pu–O bonds in GB and facilitate the intergranular fracture of PuO 2 overlayer. Our study provides key mechanistic insights towards interpreting of Pu hydriding corrosion, which is critical for predictive modeling of the induction time.

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