Publications

Halide solid electrolytes have emerged as promising candidates for all-solid-state batteries due to their high ionic conductivity and good electrochemical stability. Here, we investigate the ionic transport mechanism in Li₃YCl₆ using molecular dynamics simulations. Our results reveal a pronounced anisotropic diffusion behavior, with the fastest lithium-ion transport occurring along specific crystallographic directions...

The tetragonal garnet-type Li₇La₃Zr₂O₁₂ (t-LLZO) has been widely studied as a promising solid electrolyte for all-solid-state lithium batteries. In this work, we systematically investigate the impact of lithium content on the ionic transport properties of t-LLZO using first-principles calculations and molecular dynamics simulations. Our findings reveal the critical role of lithium vacancy concentration in determining the ionic conductivity...

All-solid-state batteries (ASSBs) have garnered considerable attention as promising candidates for next-generation energy storage systems due to their potentially simultaneously enhanced safety capacities and improved energy densities. However, the solid future still calls for materials with high ionic conductivity, electrochemical stability, and favorable interfacial compatibility. In this study, we present a series of halide solid-state electrolytes (SSEs) utilizing a doping strategy with highly valent elements, demonstrating an outstanding combination of enhanced ionic conductivity and oxidation stability. Among these, ...

High-entropy materials have emerged as a promising strategy for developing advanced functional materials with enhanced properties. In this work, we report the discovery and characterization of novel high-entropy garnet-type solid electrolytes synthesized through an ultrafast approach. The materials exhibit improved ionic conductivity and stability compared to conventional garnets, demonstrating the potential of entropy engineering in solid-state electrolyte design. Our findings provide new insights into the development of high-performance solid electrolytes for next-generation batteries...

With improved safety, increased energy density, longer cycling life, and higher power density, all-solid-state battery is considered as a potential successor and complement to the currently commercialized lithium-ion battery. A key component of all-solid-state lithium-ion battery includes the solid electrolyte materials, which are ceramic-based lithium superionic conductors. Ideal solid electrolyte materials should have high ionic conductivity (> 1 mS/cm) at room temperature, which is a rare property for most lithium-containing inorganic materials. In the past few decades, extensive research efforts have been focused on the understanding, design, and development of novel solid electrolytes ...

As an advanced energy storage system, lithium-ion batteries play an essential role in modern technologies. Despite their ubiquitous success, there is a great demand for continuous improvements of the battery performance, including higher energy density, lower safety risk, longer cycling life, and lower cost. Such performance improvement requires the design and development of novel electrode and electrolyte materials that exhibit desirable properties and satisfy strict requirements. Atomistic modeling can provide a unique perspective to fundamentally understand and rationally design battery materials. In this paper, we review a few recent successful examples of computation-driven discovery and design in electrode and electrolyte materials. Particularly, we highlight how atomistic modeling can reveal the underlying mechanisms, predict the important properties, and guide the design and engineering of electrode ...