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The operation of particle accelerators subjects shielding materials to high thermomechanical and irradiation stresses. This study offers a theoretical and computational investigation of the radiation-tolerant properties of TiO₂–ZrO₂ nano-oxide composites. The combination of defect-sensitive TiO₂ (high efficiency for charge trapping) and phase-stable ZrO₂ (transformation toughening) would enhance the irradiation stability of the material. DFT+U and MD simulations were used to investigate equimolar ZrTiO₄ and ZrO₂-enriched (1:9) compositions. Classical MD calculations and DFT relaxation of resulting displacement cascades enabled the evaluation of defect formation energy, evolution of electronic structure and band gap, and stability under realistic accelerator irradiation conditions (fluences up to 5 MeV electron irradiation). It was found that the ZrO₂-enriched composition exhibits better radiation stability characterized by higher oxygen vacancies formation energies, negligible bandgap narrowing, and lower morphological degradation. The role of TiO₂ is related to defect trapping whereas ZrO₂ contributes to mechanical stability, thus showing the presence of synergism. Results could form the predictive basis for future experiments at the CANDLE synchrotron employing irradiation with high-dose X-rays and 5 MeV electrons, followed by SEM/EDS and photoluminescence analyses.
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