Structures of Vanadium-Containing Silicate and Borosilicate Glasses: Vanadium Potential Development and MD Simulations

Vanadium-containing multi-component oxide glasses have found a variety of applications ranging from energy storage, sensing, to nuclear waste disposal. However, their complex structures, partly caused by the co-existence of multi-oxidation states of vanadium ions, lead to the challenges in experiments to understand the structural features and structural origin of the property change of these glasses. In this work, we aimed to develop compatible vanadium-related parameters for a widely used effective partial charge potential set to enable the simulations of the vanadium-containing multi-component oxide glasses (Deng and Du, J. Am. Ceram. Soc. 102(2019)2482). Various vanadium containing oxide crystal structures and model glass compositions (with vanadium in different oxidation states) have been used as targets to fit and refine the newly developed parameters. Both the experimental crystal structures and mechanical properties were used in the fitting process. Glass structures were characterized by performing cation coordination number, pair distribution function, and bond angle distribution analysis. The obtained parameters have been shown to be able to simulate the vanadium-containing aluminosilicate, phosphate, and borate glasses and describe the local environments of vanadium ions with various oxidation states with reasonable accuracy in comparison with available experimental data. This development thus enables atomistic simulations of vanadium containing oxide glasses to understand the structural role of vanadium ions in these glasses and how the struacture features affect various glass properties hence assist the design of vanadium containing glasses for various technological applications.