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Lithium-ion batteries rely on particulate porous electrodes to realize high performance, especially the fast-charging capability. To minimize the particle-wise reaction heterogeneities that may lead to local hot spots, deeper understandings…
This paper presents a novel diffuse-interface electrochemical model that simultaneously simulates the evolution of the metallic negative electrode and interfacial voids during the stripping and plating processes in solid-state batteries.…
Compositionally complex ceramics (CCCs), including high-entropy ceramics (HECs) as a subclass, offer new opportunities of materials discovery beyond the traditional methodology of searching new stoichiometric compounds. Herein, we establish…
In this work, the one-dimensional implicit particle-in-cell/Monte-Carlo collision code (PIC/MCC) is used to study the discharge of a capacitively coupled plasma (CCP) under extremely low pressure driven by high-frequency rf power in pure…
We present an implementation of the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. Pivotal to the HSE functional is the screened electron-electron interaction, which…
Rechargeable lithium, sodium, and aluminum metal-based batteries are among the most versatile platform for high-energy, cost effective electrochemical energy storage. Non-uniform metal deposition and dendrite formation on the negative…
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…
This work presents a polyelectrolyte (PE) model based on a freely jointed chain (FJC) in which the beads are ionizable and the bonds are rigid. Electrostatic interactions considered are of the short range type up to next-nearest neighbours…
Autonomous electrolyte discovery demands a computational engine that satisfies a critical trilemma: it must be fast enough for high-throughput screening, accurate enough for quantitative property prediction, and calibratable enough for…
Polymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer from low ionic conductivity and need to be…
Amorphous solid-state electrolytes (SSEs) offer unique advantages for next-generation batteries, but their rational design is hindered by an unclear structure-property relationship. This study establishes universal design principles through…
Aqueous asymmetric electrochemical capacitor, with their high power density and superior cycle stability in comparison to conventional batteries, are presently considered as the most promising contender for energy storage. However,…
The fractional quantum Hall (FQH) effect is a canonical example of electron-electron interactions producing new ground states in many-body systems. Most FQH studies have focused on the lowest Landau level (LL), whose fractional states are…
\emph{Ab-initio} calculations were performed on the scheelite type MGeO$_4$ (M = Hf, and Zr) compounds which find wide range of applications such as in x-ray imaging. We have studied the high pressure structural stability, elastic…
Fermi-level pinning (FLP) effect was widely observed in thin-film transistors (TFTs) with van der Waals (vdW) layered semiconductors (organic or two-dimensional) when contact electrodes were thermally evaporated1-3. Intensive investigation…
Accurate prediction of excited states in battery electrolytes is central to understanding photostability, oxidative stability, and degradation. We employ hybrid quantum-classical algorithms -- the Variational Quantum Eigensolver (VQE) for…
With the increase in the complexity of the materials used in various sophisticated electronic devices, recycling of E-waste is becoming challenging. In the present study, we have converted thermoelectric (TE) waste into functional HER…
We report on the fabrication of hybrid molecular devices employing multilayer graphene (MLG) flakes which are patterned with a constriction using a helium ion microscope (HIM) or an oxygen plasma etch. The patterning step allows for the…
We present a generalizable scale-bridging computational framework that enables predictive modeling of insertion-type electrode materials from atomistic to device scales. Applied to sodium manganese hexacyanoferrate, a promising cathode…
Solid-state batteries (SSBs) are promising next-generation batteries due to their high energy density and enhanced thermal stability and safety. However, their sluggish kinetics and transport at room temperature results in high internal…