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Lithium intercalated anatase used in Li-ion batteries has some special features: coexistence of Li-rich and Li-poor phases as well as two possible positions for Li ions in the oxygen tetrahedron. A theoretical description of the compound…
Rechargeable lithium metal batteries (LMBs) with an ultrahigh theoretical energy density have attracted more and more attentions for their crucial applications of portable electronic devices, electric vehicles, and smart grids. However, the…
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…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
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,…
A deep learning model is employed to address the challenging problem of V2O5 nanoparticle segmentation and the correlation between the chemical composition and the geometrical features of lithiated V2O5 nanoparticles as an exemplar of a…
Using an ab initio evolutionary algorithm combined with first-principles calculations, two metastable NaMnO$_2$ polymorphs, $I4_1/amd$ and Cmcm, are identified as promising cathode materials for sodium-ion batteries. Both phases exhibit…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
Predicting lithium-ion battery lifetime is one of the greatest unsolved problems in battery research right now. Recent years have witnessed a surge in lifetime prediction papers using physics-based, empirical, or data-driven models, most of…
The increasing relevance of energy storage technologies demands high-capacity cathode materials for Li-ion batteries. Recently, Li-rich defect anti-fluorite Li$_5$FeO$_4$ has emerged as a high-capacity cathode material exhibiting…
The applied potential governs lithium-intercalation and electrode passivation reactions in lithium ion batteries, but are challenging to calibrate in condensed phase DFT calculations. In this work, the "anode potential" of charge-neutral…
Moving to larger cell formats in lithium-ion batteries increases overall useable energy but introduces inhomogeneities that influence aging. This study investigates degradation in 21700-type cells with NCM cathodes and graphite/SiOx anodes…
Porous electrodes composed of multiphase active materials are widely used in Li-ion batteries, but their dynamics are poorly understood. Two-phase models are largely empirical, and no models exist for three or more phases. Using a modified…
We present a thermodynamic analysis of the driving forces for intercalation and conversion reactions in battery cathodes across a range of possible working ion, transition metal, and anion chemistries. Using this body of results, we analyze…
Lithium metal cells are key towards achieving high specific energy and energy density for electrification of transportation and aviation. Anode-free cells are the limiting case of lithium metal cells involving no excess lithium and the…
Lithium (Li) metal anodes are essential for developing next-generation high-energy-density batteries. Numerous concerns on the potential safety hazards of the Li metal have been brought up before its massive application in commercialized…
Understanding the phase stability of elemental lithium (Li) is crucial for optimizing its performance in lithium-metal battery anodes, yet this seemingly simple metal exhibits complex polymorphism that requires proper accounting for quantum…
We present a structural and magnetic study on two batches of polycrystalline LiNi$_{0.8}$Mn$_{0.1}$Co$_{0.1}$O$_2$ (commonly known as Li NMC 811), a Ni-rich Li ion battery cathode material, using elemental analysis, X-ray and neutron…
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…
Disorder-driven degradation phenomena, such as structural phase transformations and surface reconstructions, can significantly reduce the lifetime of Li-ion batteries, especially those with nickel-rich layered-oxide cathodes. We develop a…