Related papers: DFTB modelling of lithium intercalated graphite wi…
Silicon anodes hold great promise for next-generation Li-ion batteries. The main obstacle to exploiting their high performance is the challenge of linking experimental observations to atomic structures due to the amorphous nature of Li-Si…
The engineering of the optical response of materials is a paradigm that demands microscopic-level accuracy and reliable predictive theoretical tools. Here we compare and contrast the dispersive permittivity tensor, using both a low-energy…
We report on the origin of the surface structural disordering in graphite anodes induced by lithium intercalation and deintercalation processes. Average Raman spectra of graphitic anodes reveal that cycling at potentials that correspond to…
Electronic properties of two-dimensional graphene superlattice made with partial hydrogenation were thoroughly studied via Density Functional Tight Binding approach (DFTB) which incorporates the tight-binding method into the density…
Battery degradation remains a critical challenge in the pursuit of green technologies and sustainable energy solutions. Despite significant research efforts, predicting battery capacity loss accurately remains a formidable task due to its…
We present a coupled continuum formulation for the electrostatic, chemical, thermal, mechanical and fluid physics in battery materials. Our treatment is at the particle scale, at which the active particles held together by carbon-binders,…
Lithium-ion battery (Li-ion) is becoming the dominant energy storage solution in many applications such as hybrid electric and electric vehicles, due to its higher energy density and longer life cycle. For these applications, the battery…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
The demand for lithium ion batteries (LIBs) on the market has gradually risen, with production increasing every year. To meet industrial needs, the development of digital twins designed to optimize LIB manufacturing processes is essential.…
Lithium-ion batteries degrade due to usage and exposure to environmental conditions, which affects their capability to store energy and supply power. Accurately predicting the capacity and power fade of lithium-ion battery cells is…
The optimization of the electrode manufacturing process is important for upscaling the application of Lithium Ion Batteries (LIBs) to cater for growing energy demand. In particular, LIB manufacturing is very important to be optimized…
Inspired by a recent experimental and theoretical study [Yang et al., 2017], wherein protrusions in graphene have been proposed as an effective strategy to enhance the performance of sodium ion batteries, a comprehensive study of the…
Battery degradation is a major challenge in electric vehicles (EV) and energy storage systems (ESS). However, most degradation investigations focus mainly on estimating the state of charge (SOC), which fails to accurately interpret the…
Lithium-ion batteries exhibit complex nonlinear dynamics, resulting from diffusion and phase transformations coupled to ion intercalation reactions. Using the recently developed Cahn-Hilliard reaction (CHR) theory, we investigate a simple…
In this article, a novel implementation of a widely used pseudo-two-dimensional (P2D) model for lithium-ion battery simulation is presented with a transmission line circuit structure. This implementation represents an interplay between…
Floquet engineering provides an emerging pathway for tailoring the electronic states of quantum materials through time-periodic drive. A critical step along this direction is achieving light-induced modifications of the dynamical electronic…
Physics-based electrochemical battery models derived from porous electrode theory are a very powerful tool for understanding lithium-ion batteries, as well as for improving their design and management. Different model fidelity, and thus…
The applicability of the density functional based tight binding (DFTB) method to the description of hydrogen bond dynamics and infrared spectroscopy is addressed for the exemplary protic ionic liquid triethylammonium nitrate. Potential…
Recent intensive research on two-dimensional materials (2DMs) rekindle the interest in the intercalation of various atoms and molecules into layered compounds as a tool to manufacture 2DMs and tune their optoelectronic, magnetic and…
Core-shell electrode particles are a promising morphology control strategy for high-performance lithium-ion batteries. However, experimental observations reveal that these structures remain prone to mechanical failure, with shell fractures…