相关论文: Fast Lithium Ion Diffusion in Brownmillerite $\mat…
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…
The ion conductivity of a solid-state ion conductor generally increases exponentially upon reduction in ion migration barrier. For prevalent cathode material LiCoO2, the room-temperature ion conductivity and migration barrier are…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
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…
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…
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…
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…
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…
We report studies on the vibrational and elastic behavior of lithium oxide, Li2O around its superionic transition temperature. Phonon frequencies calculated using the ab-initio and empirical potential model are in excellent agreement with…
In the context of novel solid electrolytes for solid-state batteries, first-principles calculations are becoming increasingly more popular due to their ability to reproduce and predict accurately the energy, structural, and dynamical…
Wadsley-Roth crystal structures are an attractive class of materials for batteries because lithium diffusion is facilitated by the ReO3-like block structure with electron transport enabled by edge-sharing along shear planes. However, clear…
Solid mixed conductors with significant ionic as well as electronic conduction play a pivotal role for mass transfer and storage as required in battery electrodes. Single-phase materials with simultaneously high electronic and ionic…
Polycrystalline solid-state ionic conductors (PolySSICs) are key energy materials for all-solid-state Li-ion batteries (LIBs). However, achieving room-temperature ionic conductivity comparable to that of liquid electrolytes ($\sigma \sim…
Li-ion conductivity is one of the essential properties that determine the performance of cathode materials for Li-ion batteries. Here, using the density functional theory, we investigate the polaron stability and its effect on the Li-ion…
We have studied low-temperature magnetic properties as well as high-temperature lithium ion diffusion in the battery cathode materials LixNi1/3Co1/3Mn1/3O2 by the use of muon spin rotation/relaxation. Our data reveal that the samples enter…
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…
Using classical molecular dynamics simulations, we investigate the mobility of ions in [Bmim][TFSI], a typical room temperature ionic liquid. Analyzing the trajectories of individual cations and anions, we estimate the time that ions spend…
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…
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…
The mass storage and removal in solid conductors always played vital role on the technological applications such as modern batteries, permeation membranes and neuronal computations, which were seriously lying on the ion diffusion and…