Structural role of ZrO2 and its impact on properties of boroaluminosilicate nuclear waste glasses

Lu, Xiaonan; Deng, Lu; Kerisit, Sebastien; Du, Jincheng

doi:10.1038/s41529-018-0041-6

Structural role of ZrO₂ and its impact on properties of boroaluminosilicate nuclear waste glasses

Journal Article · Fri Jun 22 00:00:00 EDT 2018 · npj Materials Degradation

DOI:https://doi.org/10.1038/s41529-018-0041-6· OSTI ID:1668035

Lu, Xiaonan ^[1]; Deng, Lu ^[2]; Kerisit, Sebastien ^[3]; ^[2]

Univ. of North Texas, Denton, TX (United States); University of North Texas
Univ. of North Texas, Denton, TX (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Addition of zirconia (ZrO₂) to nuclear waste glasses, even in small amount, significantly affects physical properties such as chemical durability, density, viscosity, and glass transition temperature. Hence ZrO₂ plays an important role in the development of nuclear waste glass compositions. It was found recently that addition of zirconia decreases the initial dissolution rate but increases long-term dissolution by changing the protective properties such as porosity of alteration layers. In this study, the International Simple Glass (ISG) with different amounts of ZrO₂/SiO₂ substitution was simulated using classical molecular dynamics (MD) simulations and recently developed composition-dependent potential sets. Local structural descriptors such as bond distances, bond angle distributions, and coordination numbers were systematically studied and compared with experimental values. Zr K-edge extended X-ray absorption fine structure spectra were also calculated and compared with experiment to resolve the local coordination environment around Zr. Medium-range structural information (e.g., Qn distribution, network connectivity, and ring-size distribution) showed that ZrO₂/SiO₂ substitution increases the overall network connectivity and the amount of smaller sized rings, which will decrease the initial dissolution rate by strengthening the glass network and limiting water diffusivity. Finally, diffusion and dynamic properties of the ions were studied and discussed to develop a better understanding of the chemical durability of these glasses.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Performance and Design of Nuclear Waste Forms and Containers (WastePD); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Univ. of North Texas, Denton, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0016584

OSTI ID:: 1668035

Journal Information:: npj Materials Degradation, Journal Name: npj Materials Degradation Journal Issue: 1 Vol. 2; ISSN 2397-2106

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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