Machine Learning on Microstructure–Property Relationship of Lithium-Ion Conducting Oxide Solid Electrolytes

Understanding the structure-property relationship of lithium-ion conducting solid oxide electrolytes is essential to accelerate their development and commercialization. However, the structural complexity of nonideal materials increases the difficulty of study. Here, we develop an algorithmic framework to understand the effect of microstructure on the properties by linking the microscopic morphology images to their ionic conductivities. We adopt garnet and perovskite polycrystalline oxides as examples and quantify the microscopic morphologies via extracting determined physical parameters from the images. It directly visualizes the effect of physical parameters on their corresponding ionic conductivities. As a result, we can determine the microstructural features of a Li-ion conductor with high ionic conductivity, which can guide the synthesis of highly conductive solid electrolytes. Our work provides a novel approach to understanding the microstructure-property relationship for solid-state ionic materials, showing the potential to extend to other structural/functional ceramics with various physical properties in other fields.