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Li1.5Al0.5Ge1.5(PO4)3 (LAGP) is a promising oxide solid electrolyte for all-solid-state batteries due to its excellent air stability, wide electrochemical stability window and cost-effective precursor materials. However, further improvement…
One prominent structural feature of ionic liquids near surfaces is formation of alternating layers of anions and cations. However, how this layering responds to applied potential is poorly understood. We focus on the structure of…
In this paper for the first time we report the results of molecular dynamics simulation of electrode/electrolyte interface of Li-O2 cathode under potential close to experimental values in 1M dimethyl sulfoxide (DMSO) solution of LiPF6 salt.…
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…
Battery interfaces help govern rate capability, safety/stability, cycle life, and self-discharge, but significant gaps remain in our understanding at atomic length scales that can be exploited to improve interfacial properties. In…
Lithium-ion batteries (LIBs) are crucial for the green economy, powering portable electronics, electric vehicles, and renewable energy systems. The solid-electrolyte interphase (SEI) is vital for LIB operation, performance, and safety. SEI…
Accurate identification of chemical phases associated with the electrode and solid electrolyte interphase (SEI) is critical for understanding and controlling interfacial degradation mechanisms in lithium containing battery systems. To study…
Lithium salts with low coordinating anions like bis(trifluoromethanesulfonyl)imide (TFSI) have been the state-of-the-art for PEO-based 'dry' polymer electrolytes for three decades. Plasticizing PEO with TFSI-based ionic liquids (ILs) to…
Na-ion batteries have emerged as viable candidates for large-scale energy storage applica- tions due to resource abundance and cost advantages. The constraints imposed on their performance and durability, for instance, by complex phase…
Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in crystalline and amorphous phases with the stoichiometries…
The control of the dielectric and conductive properties of device-level systems is important for increasing the efficiency of energy- and information-related technologies. In some cases, such as neuromorphic computing, it is desirable to…
Lithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare on ab initio molecular dynamics (AIMD) timescales. Here, we…
Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…
The structure and growth of the Solid Electrolyte Interphase (SEI) region between an electrolyte and an electrode is one of the most fundamental, yet less-well understood phenomena in solid-state batteries. We present a parameter-free…
Understanding the solvation structure of electrolytes is crucial for optimizing the performance and stability of lithium-ion batteries. Novel electrolytes are essential for enhancing electrolyte structure and ensuring better integration…
Glassy solid electrolytes (GSEs), with their amorphous nature and the absence of grain boundaries, make them highly attractive for applications in all-solid-state lithium batteries (ASSLBs), a leading candidate for next-generation energy…
Sodium-ion batteries have gained much interest over the past years and especially layered oxides are highly considered as cathodes for the next generation of batteries. However, there are still significant challenges to overcome in these…
Metal anodes provide the highest energy density in batteries. However, they still suffer from electrode/electrolyte interface side reactions and dendrite growth, especially under fast-charging conditions. In this paper, we consider a…
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…
Revealing the dynamic structural evolution and lithium transport properties during the charge/discharge processes is crucial for optimizing graphite anodes in lithium-ion batteries, enabling high stability and fast-charging performance.…