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In this work, the structural stability and the electronic properties of LiNiBO 3 and LiFe x Ni (1-x) BO 3 are studied using first principle calculations based on density functional theory. The calculated structural parameters are in good…
Recently, machine-learning approaches have accelerated computational materials design and the search for advanced solid electrolytes. However, the predictors are currently limited to static structural parameters, which may not fully account…
A LiFe0.6Mn0.4PO4 (LFMP) cathode exploiting the olivine structure is herein synthesized and characterized in terms of structure, morphology, and electrochemical features in a lithium cell. The material shows reversibility of the…
Batteries are dynamic systems with complicated nonlinear aging, highly dependent on cell design, chemistry, manufacturing, and operational conditions. Prediction of battery cycle life and estimation of aging states is important to…
Voltage-based battery metrics are ubiquitous and essential in battery manufacturing diagnostics. They enable electrochemical "fingerprinting" of batteries at the end of the manufacturing line and are naturally scalable, since voltage data…
Hollow cathodes are becoming the bottleneck of many electric propulsion systems, because of the sputtering and erosion on both cathodes and thrusters from the generation of anomalously energetic ions. So far, it is believed that energetic…
All-solid-state Li-ion batteries promise safer electrochemical energy storage with larger volumetric and gravimetric energy densities. A major concern is the limited electrochemical stability of solid electrolytes and related detrimental…
Metal fluoride and oxides can store multiple lithium-ions through conversion chemistry to enable high energy-density lithium-ion batteries. However, their practical applications have been hindered by an unusually large voltage hysteresis…
We present a physics-based model that accurately predicts the performance of Medtronic's implantable medical device battery lithium/carbon monofluoride (CF$_x$) - silver vanadium oxide (SVO) under both low-rate background monitoring and…
Large-scale energy storage has become an inevitable solution for integrating stochastically available renewable energy sources into the electric grid. Vanadium redox flow batteries offer a viable option among other technologies, due to…
Lithium-ion batteries are playing a key role in the sustainable energy transition. To fully exploit the potential of this technology, a variety of modeling, estimation, and prediction problems need to be addressed to enhance its design and…
Highly excited C$_2{}^{-}$ ions prominently feature electron detachment at a mean decay time near 3 milliseconds with hitherto unexplained origin. Considering various sources of unimolecular decay, we attribute the signal to the electronic…
Disordered rocksalt Li-excess (DRX) compounds have emerged as promising new cathode materials for lithium-ion batteries, as they can consist solely of resource-abundant metals and eliminate the need for cobalt or nickel. A deeper…
Machine learning has emerged as a novel tool for the efficient prediction of materials properties, and claims have been made that machine-learned models for the formation energy of compounds can approach the accuracy of Density Functional…
Computational modeling is vital for the fundamental understanding of processes in Li-ion batteries. However, capturing nanoscopic to mesoscopic phase thermodynamics and kinetics in the solid electrode particles embedded in realistic…
Li2WO4 (LWO) is recognized for its potential as a solid-state electrolyte and it has demonstrated the ability to enhance the electrochemical performance of LiCoO2 (LCO) cathodes in Li-ion batteries. However, prior investigations into LWO…
It is shown that continuously occurring electrolyte-reduction reaction on freshly-exposed electrode surfaces during lithiation/delithiation cycles causes the lowering of cycling efficiency, and hence, capacity fade in well-cycled silicon…
Lithium-ion technologies are increasingly employed to electrify transportation and provide stationary energy storage for electrical grids, and as such their development has garnered much attention. However, their deployment is still…
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…
Si-anodes have long been candidates thanks to an expected ten-fold increase in capacity compared to graphite. However, details of the mechanisms governing their degradation remain elusive, hindering science-guided development of long-lived…