Related papers: Geometry-based Discovery of Calcium Battery Cathod…
Layered Li(Ni,Mn,Co,)O$_2$ (NMC) presents an intriguing ternary alloy design space for optimization as a cathode material in Li-ion batteries. Recently, the high cost and resource limitations of Co have added a new design constraint and…
The discovery of novel substrate materials has been dominated by trial and error, opening the opportunity for a systematic search. To identify stable crystal surfaces, we generate bonding networks for materials from the Materials Project…
The CASTOR calorimeter is a detector covering the very forward region of the CMS experiment at the LHC. It surrounds the beam pipe with 14 longitudinal modules each of which consisting of 16 azimuthal sectors and allows to reconstruct…
Water scarcity is a dilemma facing much of the global population. Cation intercalation desalination (CID) cells, which use intercalation host compounds (IHCs) in combination with ion-exchange membranes (IEMs), could aid in addressing this…
Liquid Metal Batteries (LMBs) are a promising concept for cheap electrical energy storage at grid level. These are built as a stable density stratification of three liquid layers, with two liquid metals separated by a molten salt. In order…
Battery-like supercapacitors feature high power and energy densities as well as long-term capacitance retention. The utilized capacitor electrodes are thus better to have large surface areas, high conductivity, high stability, and…
The surface coating of cathodes using insulator films has proven to be a promising method for high-voltage cathode stabilization in Li-ion batteries. However, there is still substantial uncertainty about how these films function,…
High-fidelity numerical methods that model the physical layout of a device are essential for the design of many technologies. For methods that characterize electromagnetic effects, these numerical methods are referred to as computational…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
We performed simulations for solid molecular hydrogen at high pressures (250GPa$\leq$P$\leq$500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At T=200K we considered likely candidates for phase III, the…
Artificial Intelligence (AI) in materials science is driving significant advancements in the discovery of advanced materials for energy applications. The recent GNoME protocol identifies over 380,000 novel stable crystals. From this, we…
Efficient parameter identification of electrochemical models is crucial for accurate monitoring and control of lithium-ion cells. This process becomes challenging when applied to complex models that rely on a considerable number of…
We recently proposed a high-pressure and high-temperature P-62m-symmetry polymorph for CaF2 on the basis of ab-initio random structure searching and density-functional theory calculations [Phys. Rev. B 95, 054118 (2017)]. We revisit this…
Sodium-ion batteries have gained much interest over the past years and especially layered oxides are highly considered as cathodes for the next generation of batteries. However, there are still significant challenges to overcome in these…
The storage mechanism and diffusion kinetics of Na$_{3}$V$_{2-x}$Ni$_{x}$(PO$_{4}$)$_{2}$F$_{3}$/C ($x=$ 0--0.07) cathodes are investigated through electrochemical impedance spectroscopy (EIS), galvanostatic intermittent titration technique…
Detection of parity (P) and time-reversal (T) symmetry-odd electric dipole moments (EDMs) within currently achievable resolution would evidence physics beyond the Standard Model of particle physics. Via the CPT-theorem, which includes…
Batteries are critical for electrified transportation and aviation, yet thermodynamic understanding of electrode materials remains lacking, as indicated by the often-seen violation of the second law of thermodynamics of open-circuit voltage…
Recent optical-potential studies of the phenomenology of kaonic atoms are reviewed. It is shown that the data can be fitted by a complex optical potential with either a relatively shallow attractive component (about -50 MeV at…
The recent geopolitical crisis resulted in a gas price surge. Although lithium-ion batteries represent the best available rechargeable battery technology, a significant energy and power density gap exists between LIBs and petrol/gasoline.…
Accurate forecasting of battery capacity fade is essential for the safety, reliability, and long-term efficiency of energy storage systems. However, the strong heterogeneity across cell chemistries, form factors, and operating conditions…