Understanding the structure of Li/Ca/Mg Pyrophosphate glass

Phosphate-based glasses are currently receiving a lot of interest since they have potential application as solid electrolytes in batteries. Although solid state electrolytes have many advantages over liquid equivalents, for example they have higher energy destiny and are safer, an understanding of their mechanical properties and how this relates to the underlying atomic and molecular-scale structure is required if practical cells are to be developed beyond thin films. In this study we will look at a series of five phosphate glasses based on P2O7 with different modifiers. We are particularly interested in how the intermediate range ordering correlated with their mechanical properties, how the small angle signal changes as clusters develop (seen in preliminary simulations) and also, on a shorter length scale, how P-O distances with terminal and bridging oxygens vary with composition and modifier species.