Atomistic understanding of the impact of radiation on the aqueous leaching of sodium borosilicate glass matrix

The effect of ballistic cascades on the aqueous corrosion of sodium borosilicate glass is investigated by conducting massive molecular dynamics simulations. The simulations disclose BO₄ to BO₃ structural transition and a shift in Na⁺ roles from charge compensators to network modifiers. Irradiated glass exhibited higher disorder, with a rise of 4.87% and 35% in total and configurational entropy, respectively. The sharpening of the Q⁴ band and increased BO₃ content reveal heterogeneity of the glass, supported by creation of more small-sized rings. Radiation led to a 2% density rise, 8.66% drop in Young’s modulus, 5.8% decrease in Tg, and 17.7% higher leach rates. VDOS displays red-shifts in Na modes and altered B–O modes for irradiated glasses. Overlapping structural profiles below 10 keV PKA suggest feasible structural recovery at low recoil energies. Results demonstrate the long-term stability of the glass despite moderate degradation and support use in nuclear waste immobilization.