相关论文: Diffusion of Lithium Ions in Lithium-Argyrodite So…
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…
Solid-state electrolytes with argyrodite structures, such as $\mathrm{Li_6PS_5Cl}$, have attracted considerable attention due to their superior safety compared to liquid electrolytes and higher ionic conductivity than other solid…
Lithium-ion battery performance is strongly influenced by the ionic conductivity of the electrolyte, which depends on the speed at which Li ions migrate across the cell and relates to their solvation structure. The choice of solvent can…
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…
It is of great importance to develop inorganic solid electrolytes with high ionic conductivity, thus enabling solid state Li-ion batteries to address the notorious safety issue about the current technology due to use of highly flammable…
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…
The solid-state diffusion coefficient of the electrode active material is one of the key parameters in lithium-ion battery modelling. Conventionally, this diffusion coefficient is estimated through the galvanostatic intermittent titration…
Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
Lithium-ion batteries are used to store energy in electric vehicles. Physical models based on electro-chemistry accurately predict the cell dynamics, in particular the state of charge. However, these models are nonlinear partial…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
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 present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
Distributions of potential and lithium content inside lithium ion batteries highly affects their performance and durability. An increased heterogeneity of the lithium distribution is expected in thick electrodes with high energy densities…
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…
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…
We demonstrate that for polycrystalline LiNi0.33Mn0.33Co0.33O2 c-axis textured thin film cathodes of rechargeable lithium-ion batteries, the kinetics of Li storage and release including maximum specific capacity is determined by Li…
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…
Solid-state batteries require electrolytes that sustain high ionic conductivity under the mechanical environment of a functioning cell. Lattice strain, arising from stack pressure, thermal cycling, or lattice mismatch at interfaces, can…
Lithium zirconium chlorides (LZCs) present a promising class of cost-effective solid electrolyte for next-generation all-solid-state batteries. The unique crystal structure of LZCs plays a crucial role in facilitating lithium-ion mobility,…