Abstract Scope |
In recent years, computational techniques, e.g., AI, machining learning, ab initio computation and high-throughput modeling, have been offering a great deal of new opportunities in materials design. On the other hand, the advances in characterization techniques are also providing a deeper and more insightful view of the crystal structure of functional materials. To reveal the structure-property relationship of functional materials and develop rational design strategies, it is important to bridge up advanced characterizations, computation, and materials design. Here we will report a couple of case studies, where the in-depth crystal structure characterization offers new understanding on the ionic diffusion mechanism in solids and leads to the successful development of a group of high-performance solid electrolyte and electrode materials, which can be used in promising next-gen all-solid-state Li-ion batteries. |