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Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique electronic and magnetic properties. In this work, we employ the first-principles crystal structure prediction to…
The quest for safe high-energy batteries with "5V-class" cathodes and lithium metal anodes drives research into solid electrolytes. However, reasons for the large charge transfer resistances -- the major bottleneck of all-solid-state…
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…
In this paper, we introduce a density-based topology optimization framework to design porous electrodes for maximum energy storage. We simulate the full cell with a model that incorporates electronic potential, ionic potential, and…
Electrolyte reduction products form the solid-electrolyte interphase (SEI) on negative electrodes of lithium-ion batteries. Even though this process practically stabilizes the electrode-electrolyte interface, it results in continued…
The kinetics of phase transition processes often governs the resulting material microstruc-ture. Using optical microscopy, we here investigate the formation and stabilization of a po-rous crystalline microstructure forming in low-salt…
This is the first quantitative analysis of mechanical reliability of all-solid state batteries. Mechanical degradation of the solid electrolyte (SE) is caused by intercalation-induced expansion of the electrode particles, within the…
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…
We report in situ measurements of stress evolution in a silicon thin-film electrode during electrochemical lithiation and delithiation by using the Multi-beam Optical Sensor (MOS) technique. Upon lithiation, due to substrate constraint, the…
Developing efficient anode materials with low electrode voltage, high specific capacity and superior rate capability is urgently required on the road to commercially viable sodium-ion batteries (SIBs). Aiming at finding a new SIB anode…
Varying the amounts of silicon and carbon, different composites have been prepared by ball milling of Si, Ni$_{3.4}$Sn$_4$, Al and C. Silicon and carbon contents are varied from 10 to 30 wt.% Si, and 0 to 20 wt.% C. The microstructural and…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
Spinel lithium manganese oxide (LixMn2O4) is used as an active material in battery cathodes. It is a relatively inexpensive and environmentally friendly material, but suffers from capacity fade during use. The capacity losses are generally…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
All-solid-state batteries are expected to enable batteries with high energy density with the use of lithium metal anodes. Although solid electrolytes are believed to be mechanically strong enough to prevent lithium dendrites from…
Solid-state lithium batteries have attracted considerable attention due to their potential to provide improved safety and higher energy density compared with conventional liquid electrolyte batteries. However, the stability of the interface…
Change in the interatomic spacing of a two-atom system under tension and compression has been modelled by the elastic deformation of atoms. The critical elastic strain of atoms before separation or cracking from tension was estimated by the…
Energy storage technologies that can meet the unprecedented demands of a sustainable energy system based on intermittent energy sources require new battery materials. We investigate high ionic conductors, Li$_3$ClO glasses. In the present…
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…
The argyrodite sulfides are getting more and more attractive as highly promising solid-state electrolytes (SSEs) for high-performance all-solid-state batteries (ASSBs), owing to their high ionic conductivity, adequate plasticity, and decent…