Related papers: Design principles for amorphous solid-state electr…
As implemented in the commercialized device modeling software, the four-state nonradiative multi-phonon model has attracted intensive attention in the past decade for describing the physics in negative bias temperature instability (NBTI)…
Optimization of the formation step in lithium-ion battery manufacturing is challenging due to limited physical understanding of solid electrolyte interphase formation and the long testing time (~100 days) for cells to reach the end of life.…
The aim of this paper is to develop a stability theory and a numerical model for the three density-stratified electrically conductive liquid layers. Using regular perturbation methods to reduce the full 3d problem to the shallow layer…
Achieving Li-S batteries' promise of significantly higher gravimetric energy density and lower cost than Li-ion batteries requires researchers to delineate the most important factors affecting the performance of this technology. By encoding…
Nano-structured silicon anodes are attractive alternatives to graphite in Li-ion batteries. Despite recent remarkable progresses in numerous Si-C composites, the commercialisation with significance is still limited. One of the most critical…
In this article, we derive and discuss a physics-based model for impedance spectroscopy of lithium batteries. Our model for electrochemical cells with planar electrodes takes into account the solid-electrolyte interphase (SEI) as porous…
Magnesium (Mg) metal has been widely explored as an anode material for Mg-ion batteries (MIBs) owing to its large specific capacity and dendrite-free operation. However critical challenges, such as the formation of passivation layers during…
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…
In this work, the structural stability and the electronic properties of LiNiBO 3 and LiFe x Ni (1-x) BO 3 are studied using first principle calculations based on density functional theory. The calculated structural parameters are in good…
While topological phases have been extensively studied in amorphous systems in recent years, it remains unclear whether the random nature of amorphous materials can give rise to higher-order topological phases that have no crystalline…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
In the In recent times, the research community has explored diverse structures and novel fabrication methods for amorphous solids. This work investigates structural trends among different classes of amorphous materials to identify universal…
Supercapacitors are promising electrochemical energy storage devices due to their prominent performance in rapid charging/discharging rates, long cycle life, stability, etc. Experimental measurement and theoretical prediction on charging…
We present a comparative ab initio computational study of sodium and lithium storage in amorphous (glassy) carbon (a-C) vs. graphite. Amorphous structures are obtained by fitting stochastically generated structures to a reference radial…
The increasing deployment of renewable energies requires three fundamental changes to the electric grid: more transmission lines, a flexibilisation of the demand and grid scale energy storage. Liquid metal batteries (LMBs) are considered…
Rechargeable batteries that incorporate shaped three-dimensional electrodes have been shown to have increased power and energy densities for a given footprint area when compared to a conventional geometry, i.e., a planar cathode and anode…
Sodium-ion batteries (SIBs) share similar electrochemistry with Li but offer several advantages, including high abundance in nature and low cost, as well as suitability for fast charging due to a Na-ion mobility higher than that of Li. The…
Sulfide-based glasses and glass-ceramics showing high ionic conductivities and excellent mechanical properties are considered as promising solid-state electrolytes. Nowadays, the computational material techniques with the advantage of low…
Recently some critical problems and challenges have been exposed, hindering the development and practical application of SSLBs, such as the low room temperature ionic conductivity of solid electrolyte, the risk of short circuit caused by…
Rechargeable battery electrodes have highly complex microstructures, consisting of nonuniform electrode particles, tortuous electrolyte channels, and irregular particle-electrolyte interfaces. Moreover, the electrochemical processes involve…