Related papers: DFTB modelling of lithium intercalated graphite wi…
Accurate monitoring of lithium-ion battery (LIB) degradation is essential, yet it remains challenging due to the complex, nonlinear, and time-varying nature of electrochemical aging processes. Conventional equivalent circuit models (ECMs)…
Ultrahigh rate performance of active particles used in lithium-ion battery electrodes has been revealed by single-particle measurements, which indicates a huge potential for developing high-power batteries. However, the charging/discharging…
Data collected using the galvanostatic intermittent titration technique (GITT) and application of the Sand equation is a ubiquitous method for inferring the solid-state diffusivity in lithium-ion battery active materials. However, the…
Mechanical stresses and strains developing locally within the microstructure of active ion-battery-electrode materials during charge-discharge cycles can compromise their long-term stability. In this context, crystalline compounds…
We investigate the modeling and simulation of ionic transport and charge conservation in lithium-ion batteries (LIBs) at the microscale. It is a multiphysics problem that involves a wide range of time scales. The associated computational…
As a storage material for Li-ion batteries, graphene/molybdenum disulfide (Gr/MoS2) composites have been intensively studied in experiments. But the relevant theoretical works from first-principles are lacking. In the current work,…
Accurately measuring the cycle lifetime of commercial lithium-ion batteries is crucial for performance and technology development. We introduce a novel hybrid approach combining a physics-based equation with a self-attention model to…
The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map the atomic structure to the electronic structure quickly.…
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…
Battery interfaces help govern rate capability, safety/stability, cycle life, and self-discharge, but significant gaps remain in our understanding at atomic length scales that can be exploited to improve interfacial properties. In…
Potassium intercalation in graphite is investigated by first-principles theory. The bonding in the potassium-graphite compound is reasonably well accounted for by traditional semilocal density functional theory (DFT) calculations. However,…
Battery thermal management systems (BTMSs) are critical for efficient and safe operation of lithium-ion batteries (LIBs), especially for fast charging/discharging applications that generate significant heating within the cell. Forced…
Metal intercalation in epitaxial graphene enables the emergence of proximity-induced superconductivity and modified quantum transport properties. However, systematic transport studies of intercalated graphene have been hindered by…
Graphite, the standard commercial anode for Li-ion batteries, is thermodynamically incompatible with Na-ion batteries, leading researchers to search for alternative C-based structures (e.g., hard carbon, expanded graphite). In a simplified…
Comparative molecular dynamics simulations of a hexamer cluster of the protic ionic liquid ethylammonium nitrate are performed using density functional theory (DFT) and density functional-based tight binding (DFTB) methods. The focus is on…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
The degradation process of lithium-ion batteries is intricately linked to their entire lifecycle as power sources and energy storage devices, encompassing aspects such as performance delivery and cycling utilization. Consequently, the…
Alkali metal intercalation is an important strategy for doping van der Waals materials. Lithium, in particular, was shown to achieve exceptional charge carrier densities, reaching levels at which fundamental electrical, optical, and…
We present a coupled continuum formulation for the electrostatic, chemical, thermal and mechanical processes in battery materials. Our treatment applies on the macroscopic scale, at which electrodes can be modelled as porous materials made…
A capacitor consisting of the [bmim][NTf$_2$] ionic liquid (IL) confined in between planar graphite electrodes has been investigated by molecular dynamics based on an all-atom, unpolarizable force field. Despite a few peculiarities due to…