Related papers: Tailored ordering enables high-capacity cathode ma…
Fracture of lithium-ion battery electrodes is found to contribute to capacity fade and reduce the lifespan of a battery. Traditional fracture models for batteries are restricted to consideration of a single, idealised particle; here,…
Nickel-based layered oxides offer an attractive platform for the development of energy-dense cobalt-free cathodes for lithium-ion batteries but suffer from degradation via oxygen gas release during electrochemical cycling. While such…
Challenges associated with in-service mechanical degradation of Li-ion battery cathodes has prompted a transition from polycrystalline to single crystal cathode materials. Whilst for single crystal materials, dislocation-assisted crack…
Li$_2$ZrCl$_6$ (LZC) is a promising solid-state electrolyte due to its affordability, moisture stability, and high ionic conductivity. We computationally investigate the role of cation disorder in LZC and its effect on Li-ion transport by…
Silicon suboxide is currently considered as a unique candidate for lithium ion batteries anode materials due to its considerable capacity. However, no adequate information exist about the role of oxygen content on its performance. To this…
In complex materials observed electronic phases and transitions between them often involves coupling between many degrees of freedom whose entanglement convolutes understanding of the instigating mechanism. Metal-insulator transitions are…
Disorder can have a dominating influence on correlated and quantum materials leading to novel behaviors which have no clean limit counterparts. In magnetic systems, spin and exchange disorder can provide access to quantum criticality,…
The crystal structure of Fe3O4 below the 122 K Verwey transition has been refined using high-resolution X-ray and neutron powder diffraction data. The refinements give direct evidence for charge ordering (CO) over four independent…
Solid-state electrolyte batteries are expected to replace liquid electrolyte lithium-ion batteries in the near future thanks to their higher theoretical energy density and improved safety. However, their adoption is currently hindered by…
The development of Mn-rich cathodes for Li-ion batteries promises to alleviate supply chain bottlenecks in battery manufacturing. Challenges in Mn-rich cathodes arise from Jahn-Teller (JT) distortions of Mn$^{3+}$, Mn migration, and phase…
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.…
Charge ordering (CO) is a phenomenon in which electrons in solids crystallize into a periodic pattern of charge-rich and charge-poor sites owing to strong electron correlations. This usually results in long-range order. In geometrically…
We show that in mixed-valence 3d transition metal oxides undergoing a structural transition, the low temperature phase results from an effective ordering of the charge. This arrangement and the quantitative evaluation of the atomic charges…
Interest in high-entropy inorganic compounds originates from their ability to stabilize cations and anions in local environments that rarely occur at standard temperature and pressure. This leads to new crystalline phases in many-cation…
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…
Inactive lithium (Li) formation is the immediate cause of capacity loss and catastrophic failure of Li metal batteries. However, the chemical component and the atomic level structure of inactive Li have rarely been studied due to the lack…
A comprehensive understanding of interactions between cathode, electrolyte, anode, and packaging during battery operation is crucial for advancing performances but remains overlooked due to the lack of characterisation technics capable of…
We study the electronic and structural properties of the low-temperature ordered phase of hydrogen-bonded molecular conductors, $\kappa$-D$_3$(Cat-EDT-TTF)$_2$ and its selenium-substituted analog $\kappa$-D$_3$(Cat-EDT-ST)$_2$, by means of…
This paper proposes physical-based, reduced-order electrochemical models that are much faster than the electrochemical pseudo 2D (P2D) model, while providing high accuracy even under the challenging conditions of high C-rate and strong…
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…