Related papers: Design principles for amorphous solid-state electr…
Mixed ionic-electronic conductors (MIECs) exhibit both high ionic and electronic conductivity to improve the battery performance. In this work, we investigate the mechanism and stability of transport channels in our recently developed MIEC…
The development of next-generation electrochemical energy storage requires devices that combine the high energy density of batteries with the power capability and long cycle life of supercapacitors. However, the interfacial phenomena…
A rechargeable lithium metal battery (LMB), which uses metallic lithium at the anode, is among the most promising technologies for next generation electrochemical energy storage devices due to its high energy density, particularly when Li…
Advancement of solid state electrolytes (SSEs) for all solid state batteries typically focuses on modification of a parent structural framework for improved conductivity, \textit{e.g.} cation substitution for an immobile ion or varying the…
In this paper we study robust pulse design for electron shuttling in solid state devices. This is crucial for many practical applications of coherent quantum mechanical systems. Our objective is to design control pulses that can transport…
The structure and growth of the Solid Electrolyte Interphase (SEI) region between an electrolyte and an electrode is one of the most fundamental, yet less-well understood phenomena in solid-state batteries. We present a parameter-free…
We present and compare three distinct atomistic models -- based on first principles and semi-empirical approaches -- of the structural and electronic properties of Ge$_{1-x}$Sn$_{x}$ alloys. Density functional theory calculations…
Amorphous silicon is a highly promising anode material for next-generation lithium-ion batteries. Large volume changes of the silicon particle have a critical effect on the surrounding solid-electrolyte interphase (SEI) due to repeated…
The rising demand for high-performing batteries requires new technological concepts. To facilitate fast charge and discharge, hierarchically structured electrodes offer short diffusion paths in the active material. However, there are still…
A key feature of mechanical structures ranging from crumple zones in cars to padding in packaging is their ability to provide protection by absorbing mechanical energy. Designing structures to efficiently meet these needs has profound…
In the present study, a new set of dimensionless coefficients is introduced through non-dimensionalization of electrochemical equations of lead-acid batteries. Non-dimensionalization process has been applied to the electrochemical governing…
All-solid-state batteries fail not only by bulk transport limits, but by a reactive interface that evolves during cycling. We show that degradation is governed by two coupled processes: interfacial breathing, the cycle-scale oscillation of…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…
Solid-state electrolytes mark a significant leap forward in the field of electrochemical energy storage, offering improved safety and efficiency compared to conventional liquid electrolytes. Among these, antiperovskite electrolytes,…
Solid electrolytes with fast ion transport are one of the key challenges for solid state lithium metal batteries. To improve ion conductivity, chemical doping has been the most effective strategy, and atomistic simulation with…
Metal-ion batteries (MIBs) are essential for transitioning to a cleaner and more sustainable energy future. By employing the density functional formalism, we have investigated the hexagonal (h) monolayer of BeS and BeTe as electrode…
Without a periodic reference framework, local structures in noncrystalline solids are difficult to specify, but they still exert an enormous influence on materials properties. For example, thermomechanical responses of organic and inorganic…
It is widely accepted in the materials modeling community that defect-free realistic networks of amorphous silicon cannot be prepared by quenching from a molten state of silicon using classical or ab initio molecular-dynamics (MD)…
Liquid electrolytes in batteries are typically treated as macroscopically homogeneous ionic transport media despite having complex chemical composition and atomistic solvation structures, leaving a knowledge gap of microstructural…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…