L.-Q. Chen—contributing editor
Composition–Structure Relationships in Simplified Nuclear Waste Glasses: 2. The Effect of ZrO2 Additions
Article first published online: 3 SEP 2010
© 2010 The American Ceramic Society
Journal of the American Ceramic Society
Volume 94, Issue 1, pages 137–144, January 2011
How to Cite
Connelly, A. J., Travis, K. P., Hand, R. J., Hyatt, N. C. and Maddrell, E. (2011), Composition–Structure Relationships in Simplified Nuclear Waste Glasses: 2. The Effect of ZrO2 Additions. Journal of the American Ceramic Society, 94: 137–144. doi: 10.1111/j.1551-2916.2010.04036.x
- Issue published online: 5 JAN 2011
- Article first published online: 3 SEP 2010
- Manuscript No. 27540. Received February 9, 2010; approved July 8, 2010.
The presence of large quantities of ZrO2 in certain high-level nuclear waste streams presents a significant problem due to the relatively low solubility of ZrO2 in oxide glasses. Here, molecular dynamic modeling was used to give insights into the structure of two sodium–lithium borosilicate glasses with additions of ZrO2. The structural environment of Zr within the molecular dynamics (MD)-simulated glasses correlated well with that shown in the literature. There has been limited study previously into the changes in bulk glass structure with ZrO2 additions. This work shows that addition of ZrO2 changes the coordination of boron and the polymerization of the glass network due to the requirement for 1 mol of alkali oxide for charge compensation. The change in boron coordination is shown to be nonlinear with the addition of ZrO2. We have also shown a possible method of predicting the solubility limits of oxides within glasses from MD simulations.