This is a review/case study of ZrO2-containing silicate and borosilicate glasses studied by computer simulations. ZrO2 is an important component in glass technology, which is added in silicate or borosilicate glasses to enhance properties such as chemical durability, mechanical strength and crystal precipitations. ZrO2 is also a well-known element of nuclear waste glasses as it can be introduced unintentionally in glasses from the walls of glass melter using zirconia-based refractory material, as well as the fines formed after spent fuel reprocessing. ZrO2-containing silicate and borosilicate glasses have been studied experimentally on their structural information, physical properties and dissolution behavior. On the other hand, computer simulations such as molecular dynamics (MD) simulation and Monte Carlo (MC) simulation have also be utilized to study the effect of ZrO2 on the structural and properties of silicate and borosilicate glasses.
Published: September 22, 2022
Du J., M. Montorsi, S. Barbi, and X. Lu. 2022.Rare Earth and Transition Metal Containing Glasses. In Atomistic Simulations of Glasses: Fundamentals and Applications, edited by J. Du and A.N. Cormack. 367-438.PNNL-SA-161582.doi:10.1002/9781118939079.ch12