Zhi Deng, Zhenbin Wang and Iek-Heng Chu have just published their paper on “Elastic Properties of Alkali Superionic Conductor Electrolytes from First Principles Calculations” in the Journal of the Electrochemical Society. This work examines the elastic properties of ceramic alkali superionic conductor that are of interest in enabling safer, more energy dense all-solid-state batteries. Elastic properties have a critical influence on the fabrication, operation, and design of a battery.
Prof Ong is a co-author on a new paper on “Design principles for solid-state lithium superionic conductors” just been published in Nature Materials! This work reveal a fundamental relationship between anion packing and ionic transport in fast Li-conducting materials and expose the desirable structural attributes of good Li-ion conductors, and provide important insight towards the understanding of ionic transport in Li-ion conductors.
Zhi Deng has just published his first paper titled “Rational Composition Optimization of the Lithium-Rich Li3OCl1–xBrx Anti-Perovskite Superionic Conductors” in Chemistry of Materials! In this work, we present a rational composition optimization strategy for maximizing the Li+ conductivity in the lithium-rich anti-perovskites (LRAPs) guided by a combination of first-principles calculations and percolation theory. We predict that the Li3OCl0.75Br0.25 to have a higher Li+ conductivity than Li3OCl0.5Br0.5, the highest conductivity LRAP identified experimentally thus far. These results highlight that there is scope for further enhancing the conductivity in the LRAP chemistry. The general approach developed can potentially be extended to other ion-conducting systems, such as the structurally similar perovskite oxygen-ion conductors of interest in solid-oxide fuel cells as well as other superionic conductors.
We have two new publications! The first is on the Materials API, a flexible interface to access materials data based on REpresentational State Transfer principles. The second is a high-throughput study of safety in Li-ion battery cathode materials, with insights on design limits of high voltage electrodes. Check them out on our publication page.
Our recent paper on “The Materials Project: A materials genome approach to accelerating materials innovation” has been selected for the front cover of the inaugural issue of Applied Physics Letters Materials!