Inelastic relaxation processes in amorphous sodium silicates

Rimsza, Jessica M.; Jones, Reese E.

doi:10.1111/jace.19435

Title: Inelastic relaxation processes in amorphous sodium silicates

Journal Article · 30 August 2023 · Journal of the American Ceramic Society

DOI: https://doi.org/10.1111/jace.19435 · OSTI ID:2311446

^[1];

^[2]

Sandia National Laboratory (SNL-NM), Albuquerque, NM (United States)
Sandia National Laboratory (SNL-CA), Livermore, CA (United States)

During fracture amorphous oxides exhibit irreversible processes, including inelastic and nonrecoverable relaxation effects in the process zone surrounding the crack tip. Here, classical molecular dynamics simulations were used with a reactive forcefield to evaluate inelastic relaxation processes in five amorphous sodium silicate compositions. Overall, the 20% Na₂O-SiO₂(NS20) composition exhibited the most inelastic relaxation, followed by the 15% Na₂O-SiO₂(NS15) composition, the 25% Na₂O-SiO₂(NS25) composition, and finally the 10% (NS10) and 30% (NS30) Na₂O-SiO₂ compositions. Coordination analysis of the Na⁺ ions identified that during inelastic relaxation the Na+ ions were increasingly coordinated by nonbridging oxygens (NBOs) for the NS10 and NS15 compositions, which was supported by radial analysis of the O-Na-O bond angles surrounding the crack tip. Across the sodium silicate compositional range, two different inelastic relaxation mechanism were identified based on the amount of bridging oxygens (BOs) and NBOs in the Na+ ion coordination shell. At lower (NS10) and higher (NS30) sodium compositions, the entire structured relaxed toward the crack tip. In contrast at intermediate sodium concentrations (NS20) the Na⁺ ion migrates toward the crack tip separately from the network structure. By developing a fundamental understanding of how modified silica systems respond to static stress fields, we will be able to predict how varying amorphous silicate systems exhibit slow crack growth.

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Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003525

OSTI ID:: 2311446

Report Number(s):: SAND--2024-00752J

Journal Information:: Journal of the American Ceramic Society, Journal Name: Journal of the American Ceramic Society Journal Issue: 3 Vol. 107; ISSN 0002-7820

Publisher:: American Ceramic SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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