Radiation shielding performance of PbO–B2O3–SiO2 glass–ceramics: insights from molecular dynamics, theoretical analyses, and Monte Carlo simulations

Abstract This study investigates twelve PbO–B 2 O 3 –SiO 2 (PBS) glass–ceramic systems with varying boron and lead oxide ratios for radiation shielding applications. An integrated framework combining theoretical calculations, Monte Carlo simulations, and molecular dynamic was employed to evaluate their performance against gamma rays, neutrons, electrons, protons, and alpha particles and to link composition, atomic structure, and shielding efficiency. Radial distribution function analysis confirms the amorphous structure of the all glasses and reveals composition-dependent Pb dispersion. PBS6 exhibits a more uniform Pb–Pb environment, with peaks at 0.10, 0.25, and 0.41 Å. In addition, the position of the first Pb–Pb peak shifts from 0.05 Å (PBS1) to 0.10 Å (PBS6), consistent with a more homogeneous Pb dispersion. Shielding calculations show that Pb-rich, denser glasses provide superior photon and neutron protection. In particular, PBS6 exhibits the best overall performance, with the highest attenuation and the highest fast-neutron removal capability (~ 0.093 cm −1 ), compared with PBS12 (~ 0.050 cm −1 ). Consistently, the GATE-XCOM deviation decreases systematically with increasing photon energy across all representative compositions, confirming strong agreement in the medium to high energy region. Shielding behavior was primarily governed by bulk density and PbO content, while atomic-scale structure influenced isotropic response. This integrated approach provides a quantitative framework for optimizing glass-based shielding materials.