Monte Carlo simulation and comprehensive analysis of bismuth borate glasses: Structural, elastic, optical, and radiation shielding properties for radioactive waste management applications

Nuclear shielding efficacy of novel bismuth borate glass matrices was examined by methodically varying the altering proportions of Ca²⁺ and Ba²⁺ cations within a multicomponent glass composition: 60B₂O₃+15Na₂O+5Bi₂O₃+(20-x)CaO + xBaO (where x = 0, 5, 10, 15, and 20 wt%). The radiation protecting ability has been estimated and validated using Phy-X and Monte Carlo simulations using FLUKA algorithm to predict radiation attenuation behaviour under realistic conditions. Structural alterations in the glass specimens were identified and validated using FTIR and XRD investigations, indicating the influence of Ca²⁺ ions replacement with the Ba²⁺ modifiers onto the glass structure. Physical characteristics, including density and molar volume, influenced estimations of structural and elastic features, with the impact of modifiers highlighting the endurance and efficacy of the glass matrix as a possible shielding material. The addition of Ba²⁺ in place of Ca²⁺ improves the physical properties of these bismuth borate glasses by increasing rigidity and elastic behavior at moderate concentrations, while higher BaO content tends to decrease hardness and promote a more open network structure. Optical bandgap and Urbach energy values were determined from absorption spectra, whereas Urbach energy values showed the minimal structural disorder and increased homogeneity of the glass structure. The Monte Carlo simulation findings, together with actual Phy-X data, underline the improved efficiency of the synthesized bismuth borate glasses with the combination of Ba²⁺ and Ca²⁺ ions in radiation attenuation over a wider range of energy, presenting a possible path for enhanced nuclear radiation screening in numerous scenarios.