Abstract
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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
