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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…
Ionization of helium-like ions with simultaneous excitation of the ns-states due to photon scattering is considered. The differential and total cross sections of the process are calculated to leading order of perturbation theory with…
Crystalline to amorphous phase transformation during initial lithiation in (100) silicon-wafers is studied in an electrochemical cell with lithium metal as the counter and reference electrode. It is demonstrated that severe stress jumps…
A theoretical model of vapor-liquid phase transition in a system of charged hard cores of different diameters is suggested (with the parameters of the transition obtained in a number of studies using the Monte Carlo method). The model is…
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),…
Lithium ion batteries have been a central part of consumer electronics for decades. More recently, they have also become critical components in the quickly arising technological fields of electric mobility and intermittent renewable energy…
We investigate the charge transfer mechanism in the collisions of helium ions on nitric oxide using a molecular description framework with consideration of the orientation of the projectile toward the target. The anisotropy of the collision…
Defects and their interactions in crystalline solids often underpin material properties and functionality as they are decisive for stability, result in enhanced diffusion, and act as a reservoir of vacancies. Recently, lithium-rich layered…
A three-dimensional model of a single-layer lithium-ion pouch cell is presented which couples conventional porous electrode theory describing cell electrochemical behaviour with an energy balance describing cell thermal behaviour.…
Electron elastic-scattering phase shifts and cross sections along with the differential and total cross sections and polarization of low-frequency bremsstrahlung upon low-energy electron collision with endohedral fullerenes $A$@C$_{60}$ are…
Heterogeneities in lithium ion batteries can be significant factors in electrode under utilisation and degradation while charging. Bilayer electrodes have been proposed as a convenient and scalable way to homogenise the electrode response.…
A combination of cellular contractility and active phase separation in cell-matrix composites is thought to be an enabler of spatiotemporal patterning in multicellular tissues across scales, from somitogenesis to cartilage condensation. To…
The quest for safe high-energy batteries with "5V-class" cathodes and lithium metal anodes drives research into solid electrolytes. However, reasons for the large charge transfer resistances -- the major bottleneck of all-solid-state…
Electrical charging of parallel plates confining a model ionic liquid down to nanoscale distances yields a variety of charge-induced changes in the structural features of the confined film. That includes even-odd switching of the structural…
In the quest for better energy storage solutions, the role of designing effective electrodes is crucial. Previous research has shown that using materials like single-side fluorinated graphene can improve the stability of ion insertion in…
A general framework to study the mechanical behaviour of a cylindrical silicon anode particle in a lithium ion battery as it undergoes lithiation is presented. The two-way coupling between stress and concentration of lithium in silicon,…
Revealing the dynamic structural evolution and lithium transport properties during the charge/discharge processes is crucial for optimizing graphite anodes in lithium-ion batteries, enabling high stability and fast-charging performance.…
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.…
We present a fully {\it ab initio}, non-perturbative, time-dependent approach to describe single and double ionization of helium by proton and antiproton impact. A flexible and accurate finite-element discrete-variable-representation is…
The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…