Abstract
Safe and robust battery is urgently requested today for power sources of (hybrid) electric vehicles (HEV and EV), and thus an increasing interest developed around all solid-state lithium ion battery (LIB). One of critical internal cell resistance stems from electrode composite, where Li ion and electron conduction is required. In the conventional LIB using liquid electrolyte, electrolytes in the micro-pore and carbon-particle additive in electrodes are responsible for ionic and electronic conduction, respectively. Here, we suggest that the mixed ionic and electronic conductor as an additive for electrodes to reduce internal cell resistance and increase energy density. To realize above concept, materials exploration for mixed conductors are required. In this paper, efficient and high-throughput computational approach for materials exploration is presented with an aid of informatics techniques. Li and Zn containing oxides (Li-Zn-X-O) are targeted for the demonstration purpose, in which Li and Zn ions are chosen for ionic and electronic conduction function, respectively. We calculate ionic conductivities and phase stability (decomposition energy) of above materials by materials simulation technique, and apply Bayesian-optimization approach to find the best materials that satisfy ionic conduction and phase stability. The results showed largely improved efficiency comparing with random search algorithm.
