Related papers: Ab initio Study on Lithium Anode Interface Instabi…
The development of solid-state batteries (SSBs) is hindered by degradation at solid-solid interfaces due to void formation and contact loss, resulting in increased impedance. Here, we systematically investigate the roles of real and…
Lattice-matched heterovalent alloys and superlattices have some unique physical properties. For example, their band gap can change by a large amount without significant change in their lattice constants, thus they have great potential for…
The existence of passivating layers at the interfaces is a major factor enabling modern lithium-ion (Li-ion) batteries. Their properties determine the cycle life, performance, and safety of batteries. A special case is the solid electrolyte…
Halide solid-state electrolytes have emerged as promising candidates for all-solid-state lithium batteries due to their high oxidative stability and deformability, yet their moderate ionic conductivity remains a bottleneck. While…
Interfaces are ubiquitous in Li-ion battery electrodes, occurring across compositional gradients, regions of multiphase intergrowths, and between electrodes and solid electrolyte interphases or protective coatings. However, the impact of…
The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as new materials with greater stability and higher ionic diffusion coefficients are designed. However, accurate…
Solid-ion conductors (SICs) comprising non-ionic plastic crystals and lithium salts often require compositing with polymers to render them processable for use in solid-state lithium-metal batteries. Here, we show that polymer-doped plastic…
Detailed understanding of solid-solid interface structure-function relations is critical for the improvement and wide deployment of all solid-state batteries. The interfaces between lithium phosphorous oxynitride ("LiPON") solid electrolyte…
Understanding electrochemical phenomena at complex liquid solid interfaces requires linking real time structural dynamics with atomic scale interfacial chemistry. Here, we integrate operando synchrotron X-ray fluorescence and diffraction…
The path toward Li-ion batteries with higher energy-densities will likely involve use of thin lithium metal (Li) anode (<50 $\mu$m in thickness), whose cyclability today remains limited by dendrite formation and low Coulombic efficiency.…
We present a coupled mechanistic approach that elucidates the intricate interplay between stress and electrochemistry, enabling the prediction of the onset of instabilities in Li-metal anodes and the solid electrolyte interphase (SEI) in…
The penetration of dendrites in ceramic lithium conductors severely constrains the development of solid-state batteries (SSBs) while its nanoscopic origin remain unelucidated. We develop an in-situ nanoscale electrochemical characterization…
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…
We investigate the interfacial wave coupling dynamics in liquid metal batteries and their effects to the battery's operation safety. Similar to aluminum reduction cells, liquid metal batteries can be highly susceptible to…
The decomposition of ethylene carbonate (EC) during the initial growth of solid-electrolyte interphase (SEI) films at the solvent-graphitic anode interface is critical to lithium ion battery operations. Ab initio molecular dynamics…
The question of stability against diffusional mixing at the prototypical LaAlO3/SrTiO3(001) interface is explored using a multi-faceted experimental and theoretical approach. We combine analytical methods with a range of sensitivities to…
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…
The design of solid state batteries with lithium anodes is attracting attention for the prospect of high capacity and improved safety over liquid electrolyte systems. The nature of transport with lithium as the current carrier has as a…
The Li-Sn binary system has been the focus of extensive research because it features Li-rich alloys with potential applications as battery anodes. Our present re-examination of the binary system with a combination of machine learning and ab…
We study the stability of Li-O compounds as a function of pressure, with Li ion battery applications and fundamental chemical interest in mind. Using the ab initio evolutionary algorithm, we predict stability of novel compounds LiO4, Li5O3…