Related papers: High-throughput computational screening for solid-…
We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes. Starting from more than 30,000 Li-containing experimental structures…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…
Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference numbers remains a significant challenge. In this work, we develop…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as new materials with greater stability and higher ionic diffusion coefficients are designed. However, accurate…
Li-Ion Solid-State Electrolytes (Li-SSEs) are a promising solution that resolves the critical issues of conventional Li-Ion Batteries (LIBs) such as poor ionic conductivity, interfacial instability, and dendrites growth. In this study, a…
Solid polymer electrolytes hold significant promise as materials for next-generation batteries due to their superior safety performance, enhanced specific energy, and extended lifespans compared to liquid electrolytes. However, the…
High-throughput computational materials discovery has promised significant acceleration of the design and discovery of new materials for many years. Despite a surge in interest and activity, the constraints imposed by large-scale…
We compile data and machine learned models of solid Li-ion electrolyte performance to assess the state of materials discovery efforts and build new insights for future efforts. Candidate electrolyte materials must satisfy several…
Sulfide-based glasses and glass-ceramics showing high ionic conductivities and excellent mechanical properties are considered as promising solid-state electrolytes. Nowadays, the computational material techniques with the advantage of low…
Proton-conducting solid acids could enable water-free operation of high-temperature fuel cells. However, systematic materials screening has, hitherto, been computationally prohibitive. Here, we introduce a two-stage high-throughput…
Solid-state electrolyte batteries are expected to replace liquid electrolyte lithium-ion batteries in the near future thanks to their higher theoretical energy density and improved safety. However, their adoption is currently hindered by…
We introduce an adhesion parameter that enables rapid screening for materials interfaces with high adhesion. This parameter is obtained by density functional theory calculations of individual single-material slabs rather than slabs…
The performance of modern lithium-sulfur (Li/S) battery systems critically depends on the electrolyte and solvent compositions. For fundamental molecular insights and rational guidance of experimental developments, efficient and…
We study the oxo-hexametallate Li$_7$TaO$_6$ with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of $\sim$0.29 eV and a high ionic conductivity of $5.7 \times 10^{-4}$ S…
Designing optimal formulations is a major challenge in developing electrolytes for the next generation of rechargeable batteries due to the vast combinatorial design space and complex interplay between multiple constituents. Machine…
Solid-state batteries require lithium-ion conductors that combine high ionic conductivity with stability under harsh electrochemical and chemical conditions. Here, we investigate the chemical factors governing the stability of NASICON-type…
Ionic conductors have great potential for interesting tunable physical properties via ionic liquid gating and novel energy storage applications such as all-solid-state lithium batteries. In particular, low migration barriers and high…