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Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
Despite decades of study, the identity of the dominant \ce{Li+}-conducting phase within the inorganic SEI of Li-ion batteries remains unresolved. While the mosaic model describes LiF/\ce{Li2O}/\ce{Li2CO3} nanocrystallites within a…
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 biggest challenge for the commercialization of layered structured nickel rich lithium transition metal oxide cathode is the capacity and voltage fading. Resolving this problem over the years follows an incremental progress. In this…
While insensitive to weak non magnetic disorder, an s-wave superconductor can be driven insulating by strong disorder. Using a scheme that captures the correct ground state, and fully retains thermal amplitude and phase fluctuations, we…
The practical implementation of lithium-metal anodes has been hindered by uncontrollable dendrite formation and interfacial instability. This study presents a defect-engineering approach of a chemically stable and electrically insulating…
We investigate the formation of non-equilibrium superconducting states in driven alkali-doped fullerides A$_3$C$_{60}$. Within a minimal three-orbital model for the superconductivity of these materials, it was recently demonstrated…
Thermoelectric materials create an electric potential when subject to a temperature gradient and vice versa hence they can be used to harvest waste heat into electricity and in thermal management applications. However, finding highly…
High temperature polymer-based dielectric capacitors are crucial for application in electronic power systems. However, the storage performance of conventional dielectrics polymer dramatically deteriorates due to the thermal breakdown under…
Electrides are unique compounds where most of the electrons reside at interstitial regions of the crystal behaving as anions, which strongly determines its physical properties. Interestingly, the magnitude and distribution of interstitial…
Fast charging of lithium-ion batteries is limited by lithium plating, which occurs when the anode potential drops below 0 V vs Li/Li+. Model-based control aims to maximize charging current while maintaining anode potentials above this…
Silicon is a promising candidate for negative electrodes due to its high theoretical specific capacity (~3579 mAh g-1) and low lithiation potential (~0.40 V vs Li). However, its practical applications in battery have been inhibited by the…
Supercrystalline nanocomposites (SCNCs) are nanostructured hybrid materials with unique emergent functional properties. Given their periodically arranged building blocks, they also offer interesting parallelisms with crystalline materials.…
In this study, we address the challenge of electrolyte degradation in all-solid-state humidified Li-$O_2$ batteries, which offer high theoretical energy density and potential cost advantages over conventional lithium-ion batteries.…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
Efficient and safe energy storage technologies are essential for realizing a sustainable and electrified society. Among the key challenges, the design of superionic conductors for all-solid-state batteries often faces a fundamental…
Ensuring solid-state lithium batteries perform well across a wide temperature range is crucial for their practical use. Molecular dynamics (MD) simulations can provide valuable insights into the temperature dependence of the battery…
Lithium thiophosphates (LPS) with the composition (Li$_2$S)$_x$(P$_2$S$_5$)$_{1-x}$ are among the most promising prospective electrolyte materials for solid-state batteries (SSBs), owing to their superionic conductivity at room temperature…
We systematically investigated the superconducting properties and the interplay between charge-density-waves (CDW) and superconductivity in lithium-intercalated 2H-TaS2. By gradually increasing the lithium content x, the CDW formation…
Capacity degradation and destructive hazards are two core challenges for lithium-ion batteries at high temperatures, which need to be solved urgently. Adding flame retardants or fire extinguishing agents can only achieve one-time…