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Thin film solid state lithium-based batteries (TSSBs) are increasingly attractive for their intrinsic safety due to the use of a nonflammable solid electrolyte, cycling stability, and ability to be easily patterned in small form factors.…
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…
Due to its exceptional lithium storage capacity silicon is considered as a promising candidate for anode material in lithium-ion batteries (LIBs). In the present work we demonstrate that methods of the soft X-ray emission spectroscopy…
Titanium and its alloys are technologically important materials that display a rich phase behaviour. In order to enable large-scale, realistic modelling of Ti and its alloys on the atomistic scale, Machine Learning Interatomic Potentials…
Solid-ion conductors (SICs) comprising non-ionic plastic crystals and lithium salts often require compositing with polymers to render them processable for use in solid-state lithium-metal batteries. Here, we show that polymer-doped plastic…
We propose a comprehensive set of indicators (including methods to obtain and analyse them) for computational screening of candidate cathode materials for rechargeable Zn-ion aqueous batteries relying on Zn$^{2+}$ intercalation processes.…
As the design of single-component battery electrodes has matured, the battery industry has turned to hybrid electrodes with blends of two or more active materials to enhance battery performance. Leveraging the best properties of each…
It is of extreme importance to monitor and manage the battery health to enhance the performance and decrease the maintenance cost of operating electric vehicles. This paper concerns the machine-learning-enabled state-of-health (SoH)…
Silicon carbide (SiC) polymorphs are widely employed as nuclear materials, mechanical components, and wide-bandgap semiconductors. The rapid advancement of SiC-based applications has been complemented by computational modeling studies,…
Liquid metal batteries (LMBs) are a promising grid-scale storage device however, the scalability of this technology and its electrochemical performance is limited by mass transport overpotentials. In this work, a numerical model of a…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
The worldwide developments of electric vehicles, as well as large-scale or grid-scale energy storage to compensate the intermittent nature of renewable energy generation has generated a surge of interest in battery technology. Understanding…
Two-dimensional (2D) materials are promising candidates for next-generation spintronic devices due to their tunable properties and potential for efficient spin-charge interconversion. However, discovering materials with intrinsically high…
Lithium metal batteries (LMBs), when coupled with a localized high-concentration electrolyte and a high-voltage nickel-rich cathode, offer a solution to the increasing demand for high energy density and long cycle life. However, the…
The realization of green and economically friendly energy storage systems needs materials with outstanding properties. Future batteries based on Na as an abundant element take advantage of non-flammable ceramic electrolytes with very high…
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…
Nanostructured Si is the most promising high-capacity anode material to substantially increase the energy density of Li-ion batteries. Among the remaining challenges is its low rate capability as compared to conventional materials. To…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
Silicon is viewed as an excellent electrode material for lithium batteries due to its high lithium storage capacity. Various Si nano-structures, such as Si nanowires, have performed well as lithium battery anodes and have opened up exciting…
Silicon is a promising anode material for next-generation lithium-ion batteries due to its exceptionally high specific capacity (3600 mAh g$^{-1}$), significantly exceeding that of conventional graphite. However, its practical application…