Preparation and Density Functional Theory Studies of Aluminosilicate-Based Ceramic Solidified Products for Sr...

Strontium is a common radionuclide in radioactive waste, and its release into the environment can cause enormous damage to the ecosystem environment. In this study, the natural mineral allophane was selected as the substrate to prepare solidified ceramic products by cold pressing/sintering to solve the problem of the final disposal of radioactive strontium. Ceramic solidified products with various crystal structures were successfully prepared, and the microscopic morphology and energy-dispersive spectroscopy images of the samples showed a uniform distribution of Sr in the solidified products. Sr₂Al₂SiO₇ and SrAl₂Si₂O₈, which can stably solidify strontium, were formed in the solidified products, and the structural characteristics and stability of the above-mentioned substances were analyzed from the perspective of quantum chemical calculations using density functional theory. The calculation results showed that the overall deformation resistance of Sr₂Al₂SiO₇ was higher than that of SrAl₂Si₂O₈. Considering the isomorphic substitution effect of CaO impurities, we inferred that a mixed-crystalline structure of Ca_2-xSr_xAl₂SiO₇ may be present in the solidified products.