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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…
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…
The rapid development of computational materials science powered by machine learning (ML) is gradually leading to solutions to several previously intractable scientific problems. One of the most prominent is machine learning interatomic…
Recently, machine-learning approaches have accelerated computational materials design and the search for advanced solid electrolytes. However, the predictors are currently limited to static structural parameters, which may not fully account…
Solid-state electrolytes (SSE) with high ion conductivity are pivotal for the development and large-scale adoption of green-energy conversion and storage technologies such as fuel cells, electrocatalysts and solid-state batteries. Yet, SSE…
With the rapid development of energy storage technology, high-performance solid-state electrolytes (SSEs) have become critical for next-generation lithium-ion batteries. These materials require high ionic conductivity, excellent…
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…
Machine learning force fields enable high-accuracy modeling of solid-state electrolytes (SSEs). This perspective evaluates dataset size, reference quality, and model architectures. We show that rigid SSE frameworks favor efficient learning,…
Solid state lithium- and sodium-ion batteries utilize solid ionicly conducting compounds as electrolytes. However, the ionic conductivity of such materials tends to be lower than their liquid counterparts, necessitating research efforts…
Na-ion solid-state electrolytes (Na-SSE) exhibit high potential for electrical energy storage owing to their high energy densities and low manufacturing cost. However, their mechanical properties critical to maintain structural stability at…
Enhancing the ion conduction in solid electrolytes is critically important for the development of high-performance all-solid-state lithium-ion batteries (LIBs). Lithium thiophosphates are among the most promising solid electrolytes, as they…
Fast ionic conduction is a defining property of solid electrolytes for all-solid-state batteries. Previous studies have suggested that liquid-like cation motion associated with fast ionic transport can disrupt crystalline symmetry, thereby…
Lithium thiophosphates (LPS) with the composition (Li$_2$S)$_x$(P$_2$S$_5$)$_{1-x}$ are among the most promising prospective electrolyte materials for solid-state batteries (SSBs), owing to their superionic conductivity at room temperature…
Fast lithium transport across the solid-state electrolyte (SSE)/lithium metal anode interface is critical for high-performance all-solid-state batteries. Uncovering the complex lithium dynamics governed by diverse local environments in the…
Biomass-derived hard carbon has become the most promising anode material for sodium-ion batteries (SIBs) due to its high capacity and excellent cycling stability. However, the effects of synthesis parameters and structural features on hard…
Solid electrolytes with fast ion transport are one of the key challenges for solid state lithium metal batteries. To improve ion conductivity, chemical doping has been the most effective strategy, and atomistic simulation with…
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…
The solid-state electrolyte is critical for achieving next-generation high energy density and high-safety batteries. Solid polymer electrolytes (SPEs) possess great potential for commercial application owing to their compatibility with the…
Predicting the mechanical properties of polysulfone (PSF) membranes from structural descriptors remains challenging due to extreme data scarcity typical of experimental studies. To investigate this issue, this study benchmarked…
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…