相关论文: Boosting Room-Temperature Li$^+$ Conductivity via …
${\beta}$- Eucryptite (LiAlSiO4) is a potential electrolyte for Li- ion battery due to its high Li- ion conductivity and very small volume thermal expansion coefficient. We have performed ab-initio molecular dynamics simulations of $\beta$-…
We investigate the effect of epitaxial strain on the electrocaloric effect (ECE) in BaTiO$_3$ by means of ab initio based molecular dynamics simulations. We show that tensile strain can be used to optimize the operation range for ferroic…
Lithium-ion technologies are increasingly employed to electrify transportation and provide stationary energy storage for electrical grids, and as such their development has garnered much attention. However, their deployment is still…
Large-format lithium-ion batteries (LIBs) provide effective energy storage solutions for high-power equipment used in underground mining operations. They have high Columbic efficiency and minimal heat and emission footprints. However,…
An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…
We explore solid electrolytes for electrostatic gating using field-effect transistors (FETs) in which thin WSe$_2$ crystals are exfoliated and transferred onto a lithium-ion conducting glass ceramic substrate. For negative gate voltages…
Solid-state lithium batteries possess numerous advantages, such as high energy density, excellent cycle stability, superior mechanical strength, non-flammability, enhanced safety, and extended service life. These characteristics make them…
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…
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…
For being used as an electrolyte in All Solid State Batteries (ASSB), a solid electrolyte must possess ionic conductivity comparable to that of conventional liquid electrolytes. To achieve this conductivity range, the series…
Lithium-ion batteries dominate battery research and industry due to their long research history and high energy density. However, increasing demand and limited lithium resources have raised lithium prices and battery costs, motivating…
Room Temperature Ionic Liquids (RTILs) have attracted much of the attention of the scientific community in the past decade due the their novel and highly customizable properties. Nonetheless their high viscosities pose serious limitations…
Electrical triggering of a metal-insulator transition (MIT) often results in the formation of characteristic spatial patterns such as a metallic filament percolating through an insulating matrix or an insulating barrier splitting a…
Solid-state electrolytes have the potential to stabilize lithium metal anodes, which hold the promise to increase the energy density of lithium-ion batteries. However, lithium metal dendrites that occur locally at the solid-solid interface…
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…
Use of electrode materials that show phase change behavior and hence drastic changes in electrochemical activity during operation, have not been explored for Li-ion batteries. Here we demonstrate the vanadium oxide (VO2) cathode that…
Thermal convection in a horizontal layer with uniform internal heating and stress-free constant-temperature boundaries is analyzed numerically. The work is motivated by the questions arising in development of liquid metal batteries, in…
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…
We present a new way to enhance the electron-phonon coupling constant and the critical superconducting temperature of graphene, significantly beyond all reported values. Using density functional theory, we explore the application effects of…
Externally applied pressure impacts the performance of batteries particularly in those undergoing large volume changes, such as lithium metal batteries. In particular, the Li$^+$ electroplating process in large format pouch cells occurs at…