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Structural origin of hardness decrease in irradiated sodium borosilicate glass.

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Irradiation softens sodium borosilicate (NBS) glasses by altering their network structure. Molecular dynamics simulations reveal that xenon irradiation breaks B-O bonds, leading to decreased hardness consistent with experimental findings.

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Area of Science:

  • Materials Science
  • Nuclear Engineering
  • Solid State Chemistry

Background:

  • Mechanical properties of sodium borosilicate (NBS) glasses are crucial for applications involving irradiation.
  • Previous studies show NBS glass hardness decreases and stabilizes with increasing heavy ion irradiation dose.
  • Network structure variations are proposed as the cause for hardness changes, but details remain unclear.

Purpose of the Study:

  • To investigate network structure variations in NBS glass under xenon irradiation.
  • To simulate and understand the changes in hardness of NBS glass after irradiation.
  • To elucidate the atomic-level mechanisms behind irradiation-induced softening.

Main Methods:

  • Molecular dynamics simulations were employed to model NBS glass.
  • Simulations focused on network variations and hardness changes following xenon irradiation.
  • Analysis included boron coordination, Si-O-B bonds, and non-bridging oxygen content.

Main Results:

  • Simulated hardness variation followed an exponential decay with increasing fluence, matching experimental data.
  • The study identified the breaking of Biv-O links as the primary cause of hardness reduction.
  • Specific structural changes include decreased boron average coordination number, fewer Si-O-Biv bonds, and increased non-bridging oxygen.

Conclusions:

  • Molecular dynamics simulations successfully replicate experimental observations of NBS glass softening under irradiation.
  • The breaking of Biv-O links, driven by specific network rearrangements, is the key mechanism for irradiation-induced hardness decrease.
  • Understanding these structural changes is vital for predicting and mitigating the effects of irradiation on glass materials.