This study investigates the radiation shielding capabilities of Ba2TiSi2O8 (B1), (BaTiSiO3)3 (B2), and BaTiFe2(SiO5)2 (B3) materials synthesized using ChemDraw. Comprehensive theoretical analyses employing software tools, like Phy-X/PSD, MRCsC, EpiXS, Auto-Zeff, SRIM, and ESTAR, and simulation platforms, such as the Geant4 Application for Tomographic Emission (GATE/Geant4) and MATLAB, were conducted to assess their performance against gamma rays, charged particles, and neutrons.

For gamma-ray shielding, parameters such as the mass attenuation coefficient, the mean free path, the half-value layer, the effective atomic number, the equivalent atomic number, and the effective accumulation factors were computed. Fast neutron shielding performance was evaluated by determining the fast neutron removal cross section for all samples. Furthermore, GATE simulations were used to model the behavior of thermal, slow, and fast neutron absorbers, providing deeper insights into the performance of the materials under varying neutron flux conditions. Characteristics such as mass stopping power, predicted range, and radiation efficiency were calculated for the charged particle shielding.

The results indicate that B1 exhibited strong gamma-ray attenuation properties, making it a promising candidate for gamma radiation shielding applications. Meanwhile, B3 demonstrated superior effectiveness in fast neutron absorption, suggesting its suitability for neutron shielding environments. These findings highlight the potential of these materials for use in radiation protection applications, particularly in scenarios requiring tailored shielding solutions for different types of radiation.

This study presents the first comprehensive evaluation of the gamma-ray, neutron, and charged particle shielding performance of B1, B2, and B3 glass compositions. A novel approach integrating Monte Carlo simulations with empirical and theoretical models ensures a more accurate and holistic assessment of shielding capabilities.