Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part II: Structure

Lu, Xiaonan; Reiser, Joelle T.; Parruzot, Benjamin; Deng, Lu; Gussev, Igor M.; Neuefeind, Jörg C.; Graham, Trent R.; Liu, Hongshen; Ryan, Joseph V.; Kim, Seong H.; Washton, Nancy; Lang, Maik; Du, Jincheng; Vienna, John D.

doi:10.1111/jace.17447

Title: Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part II: Structure

Journal Article · Sun Sep 27 00:00:00 EDT 2020 · Journal of the American Ceramic Society

DOI:https://doi.org/10.1111/jace.17447· OSTI ID:1787121

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Energy and Environment Directorate Pacific Northwest National Laboratory Richland WA USA
Department of Materials Science and Engineering University of North Texas Denton TX USA
Department of Nuclear Engineering University of Tennessee Knoxville TN USA
Neutron Science Division Spallation Neutron Source Oak Ridge National Laboratory Oak Ridge TN USA
Physical and Computational Science Directorate Pacific Northwest National Laboratory Richland WA USA
Department of Chemical Engineering Materials Research Institute Pennsylvania State University University Park PA USA

Abstract High‐alumina containing high‐level waste (HLW) will be vitrified at the Waste Treatment Plant at the Hanford Site. The resulting glasses, high in alumina, will have distinct composition‐structure‐property (C‐S‐P) relationships compared to previously studied HLW glasses. These C‐S‐P relationships determine the processability and product durability of glasses and therefore must be understood. The main purpose of this study is to understand the detailed structural changes caused by Al:Si and (Al + Na):Si substitutions in a simplified nuclear waste model glass (ISG, international simple glass) by combining experimental structural characterizations and molecular dynamics (MD) simulations. The structures of these two series of glasses were characterized by neutron total scattering and ²⁷ Al, ²³ Na, ²⁹ Si, and ¹¹ B solid‐state nuclear magnetic resonance (NMR) spectroscopy. Additionally, MD simulations were used to generate atomistic structural models of the borosilicate glasses and simulation results were validated by the experimental structural data. Short‐range (eg, bond distance, coordination number, etc) and medium‐range (eg, oxygen speciation, network connectivity, polyhedral linkages) structural features of the borosilicate glasses were systematically investigated as a function of the degree of substitution. The results show that bond distance and coordination number of the cation‐oxygen pairs are relatively insensitive to Al:Si and (Al + Na):Si substitutions with the exception of the B‐O pair. Additionally, the Al:Si substitution results in an increase in tri‐bridging oxygen species, whereas (Al + Na):Si substitution creates nonbridging oxygen species. Charge compensator preferences were found for Si‐[NBO] (Na ⁺ ), ^[3] B‐[NBO] (Na ⁺ ), ^[4] B (mostly Ca ²⁺ ), ^[4] Al (nearly equally split Na ⁺ and Ca ²⁺ ), and ^[6] Zr (mostly Ca ²⁺ ). The network former‐BO‐network former linkages preferences were also tabulated; Si‐O‐Al and Al‐O‐Al were preferred at the expense of lower Si‐O‐ ^[3] B and ^[3] B‐O‐ ^[3] B linkages. These results provide insights on the structural origins of property changes such as glass‐transition temperature caused by the substitutions, providing a basis for future improvements of theoretical and computer simulation models.

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Sponsoring Organization:: USDOE

OSTI ID:: 1787121

Journal Information:: Journal of the American Ceramic Society, Journal Name: Journal of the American Ceramic Society Vol. 104 Journal Issue: 1; ISSN 0002-7820

Publisher:: Wiley-BlackwellCopyright Statement

Country of Publication:: United States

Language:: English

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Journal Article · Thu Jun 17 00:00:00 EDT 2021 · International Journal of Applied Glass Science · OSTI ID:1787121

Reiser, Joelle T.; Parruzot, Benjamin; Gin, Stéphane; +5 more

Title: Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part II: Structure

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