Collaborative research between first-principles calculations and atomic resolution electron microscope on the influence of grain boundary/domain boundary in the Li-ion battery materials

Abstract

The collaborative research between first-principles calculations and atomic resolution electron microscope is powerful tool for materials research to understand the origin of material property in an atomic scale and further improvement of materials properties. In this review, our recent achievements regarding collaborative research between first-principles calculations and atomic resolution electron microscope on Li-ion battery materials were explained. Two examples were presented. One is influence of grain boundary in cathode electrode material LiCoO₂ (Ref. 11) and the other is influence of domain boundary in solid-state electrolyte materials (La,Li)TiO₂ (Ref. 15) on the battery materials properties.