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!