Related papers: Direct and in situ examination of Li+ transport ki…

Diffusion-driven processes are important phenomena of materials science in the field of energy conversion and transmission. During the conversion from chemical energy to electrical energy, the species diffusion is generally linked to the…

Atomic transport underpins the performance of materials in technologies such as energy storage and electronics, yet its simulation remains computationally demanding. In particular, modeling ionic diffusion in solid-state electrolytes (SSEs)…

Ether-based electrolytes exhibit excellent compatibility with Li metal anodes, but their instability at high voltages limits their use in high-voltage Li metal batteries. To address this issue, we introduce an alternative perfluorobutane…

Solid-state batteries (SSBs) can offer a paradigm shift in battery safety and energy density. Yet, the promise hinges on the ability to integrate high-performance electrodes with state-of-the-art solid electrolytes. For example, lithium…

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…

We report the transport characteristics of both electrons and holes through narrow constricted crystalline Si "wall-like" long-channels that were surrounded by a thermally grown SiO2 layer. Importantly, as a result of the existence of fixed…

We present the investigations on atomic dynamics and Li+ diffusion in crystalline and amorphous Li2Si2O5 using quasielastic (QENS) and inelastic neutron scattering (INS) studies supplemented by ab-initio molecular dynamics simulations…

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…

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…

Creating carrier reservoirs in layered compounds can effectively tune the carrier density, which often induces a variety of emergent properties. Based on solid-ion-conductor gating technique, we successfully induce superconductivity of 4.8…

Fluoroethylene carbonate (FEC) shows promise as an electrolyte additive for improving passivating solid-electrolyte interphase (SEI) films on silicon anodes used in lithium ion batteries (LIB). We apply density functional theory (DFT), ab…

Strong-field enhanced ionization (EI) is a phenomenon in which stretching of interatomic bonds into a distorted molecular geometry leads to an increase in the tunneling ionization rate driven by a strong field. Isolating the momentum…

Understanding the evolution of the physicochemical bulk properties during the Li deintercalation (charging) process is critical for optimizing battery cathode materials. In this study, we combine X-ray photoelectron spectroscopy (XPS),…

A first-principle study of the formation and migration of native defects in LiH, a material of interest in hydrogen storage and lithium-ion batteries, has recently been published. Their results are found here to be of key-importance to…

All solid state Li-ion batteries employing metallic lithium as an anode offer higher energy densities while also being safer than conventional liquid electrolyte based Li-ion batteries. However, the growth of tiny filaments of lithium…

Using all-atom molecular dynamics simulations, we report the structure and ion transport characteristics of a new class of solid polymer electrolytes that contain biodegradable and mechanically stable biopolymer pectin. We simulate a highly…

A microscopic theory for cation diffusion in polymer electrolytes is presented. Based on a thorough analysis of molecular dynamics simulations on PEO with LiBF$_4$ the mechanisms of cation dynamics are characterised. Cation jumps between…

In this work we address Li-ion diffusion in thio-LISICON materials and in their oxide counterparts, exploring both the orthorhombic and tetragonal phases of Li10GeP2S12(LGPS) and Li10GeP2O12(LGPO) through extended Car-Parrinello molecular…

Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…

This is the first quantitative analysis of mechanical reliability of all-solid state batteries. Mechanical degradation of the solid electrolyte (SE) is caused by intercalation-induced expansion of the electrode particles, within the…