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The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to…
Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…
As a new class of two-dimensional (2D) materials, 2D covalent organic frameworks (COFs) are proven to possess remarkable electronic and magnetic properties. However, their mechanical behaviours remain almost unexplored. In this work, taking…
Ion transport through nanopores permeates through many areas of science and technology, from cell behavior to sensing and separation to catalysis and batteries. Two-dimensional materials, such as graphene, molybdenum disulfide (MoS$_2$),…
Solid-state electrolytes (SSEs) require ionic conductivities that are competitive with liquid electrolytes to realize applications in all-solid state batteries. Although numerous materials have been discovered, the underlying mechanisms…
This paper presents a novel diffuse-interface electrochemical model that simultaneously simulates the evolution of the metallic negative electrode and interfacial voids during the stripping and plating processes in solid-state batteries.…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
Composite cathode coatings made of a high energy density layered oxide (Li1.2Ni0.15Mn0.55Co0.1O2, theoretical capacity ~377 mAh/g), polyvinylidene fluoride (PVdF) binder, and electron-conduction additives, were bonded to an elastic…
This chapter illustrates the use of defect physics as a conceptual and theoretical framework for understanding and designing battery materials. It starts with a methodology for first-principles studies of defects in complex transition-metal…
We consider an off-lattice liquid crystal pair potential in strictly two dimensions. The potential is purely repulsive and short-ranged. Nevertheless, by means of a single parameter in the potential, the system is shown to undergo a…
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the interplay between competing phases, as thermodynamic…
Silicon-containing lithium-ion batteries can exhibit capacity gain early in life, which makes forecasting future cell behavior difficult. We have observed these anomalous trends even in conditions where known mechanisms, such as overhang…
Describing Li-ion battery positive electrodes in terms of distinct transition metal or oxygen redox regimes can lead to confusion in understanding metal-ligand hybridisation, oxygen dimerisation, and degradation. There is a pressing need to…
Silicon anodes promise high energy densities of next-generation lithium-ion batteries, but suffer from shorter cycle life. The accelerated capacity fade stems from the repeated fracture and healing of the solid-electrolyte interphase (SEI)…
Ni-rich cathode materials achieve both high voltages and capacities in Li-ion batteries but are prone to structural instabilities and oxygen loss via the formation of singlet oxygen. Using ab initio molecular dynamics simulations, we…
With the rapid development of energy storage technology, high-performance solid-state electrolytes (SSEs) have become critical for next-generation lithium-ion batteries. These materials require high ionic conductivity, excellent…
The organic conductor $\alpha$-(BEDT-TTF)$_2$I$_3$ provides the prime example of a charge-order-driven metal-insulator transition. Restricted chemical substitution of S atoms by Se in the constituent molecules allows us to modify the…
Two-dimensional organic-inorganic hybrid perovskites (2D HOIPs) have been widely used for various optoelectronics owing to the excellent photoelectric properties. Recently, a great deal of studies have focused on engineering the organic…
This study presents a computational framework to investigate and predict the complicated multiphase properties of eco-friendly lead-free piezoelectric materials, which are crucial for sustainable technological progress. Although their…
In this work, we examine sheath formation in the presence of bias potentials in the current saturation regime for pulsed power fusion experiments. It is important to understand how the particle and heat fluxes at the wall may impact the…