Effect of ZrO2 on structural, mechanical, and durability of nuclear waste from MD, DFT, and studies

A Shahboub, CERAMICS INTERNATIONAL, 51, 18178-18190 (2025).

DOI: 10.1016/j.ceramint.2025.01.592

This study investigates the impact of zirconia (ZrO2) on the structural, mechanical, and durability of boroaluminosilicate nuclear waste glasses with composition xZrO2.(55-x)SiO2.14B2O3.18Na2O.8Al2O3.5CaO, where x ranges from 0 to 8 mol%. Through a combination of molecular dynamics (MD) simulations, density functional theory (DFT), solid-state nuclear magnetic resonance (SSNMR), and leaching experiments, we assess the role of ZrO2 as a network former in these multicomponent glasses. MD simulations reveal that ZrO2 influences the glass network's dynamic behavior and mechanical properties, including bulk, shear, and Young's moduli. SSNMR results show stable aluminum and silicon coordination but reveal changes in boron structure with added ZrO2, consistent with enhanced network connectivity. DFT calculations provide insights into the effect of ZrO2 on the stability of the glass structure when a single water molecule is absorbed within it. This study provides a comprehensive understanding of how ZrO2 enhances nuclear waste glasses' stability, durability, and structural integrity, highlighting its role in optimizing glass formulations for long-term nuclear waste containment.

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