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<p>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 <i>T</i><sub>g</sub>, 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.</p>

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

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年2月26日

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  • Pooja Sahu,
  • Sk. Musharaf Ali

摘要

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.