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Understanding the mechanical interplay between silicon anodes and their surrounding solid-electrolyte interphase (SEI) is essential to improve the next generation of lithium-ion batteries. We model and simulate a 2D elliptical silicon…

Silicon (Si) anodes attract a lot of research attention for their potential to enable high energy density lithium-ion batteries (LIBs). Many studies focus on nanostructured Si anodes to counteract deterioration. In this work, we model LIBs…

Discovering new electrodes for sodium-ion battery requires clear understanding of the material process during battery operation. Using first-principles calculations, we identify mechanisms of ionic diffusion and electronic transfer in newly…

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…

We present a coupled continuum formulation for the electrostatic, chemical, thermal, mechanical and fluid physics in battery materials. Our treatment is at the particle scale, at which the active particles held together by carbon-binders,…

We introduce an adhesion parameter that enables rapid screening for materials interfaces with high adhesion. This parameter is obtained by density functional theory calculations of individual single-material slabs rather than slabs…

Prelithiation as a facile and effective method to compensate the lithium inventory loss in the initial cycle has progressed considerably both on anode and cathode sides. However, much less research has been devoted to the prelithiation…

Conversion reaction is one of the most important chemical processes in energy storage such as lithium ion batteries. While it is generally assumed that the conversion reaction is initiated by ion intercalation into the electrode material,…

Lithium zirconium chlorides (LZCs) present a promising class of cost-effective solid electrolyte for next-generation all-solid-state batteries. The unique crystal structure of LZCs plays a crucial role in facilitating lithium-ion mobility,…

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…

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…

Quantitative predictions of the Li intercalation voltage and of the electronic properties of rechargeable battery cathode materials are a substantial challenge for first-principles theory due to the possibility of (1) strong correlations…

Emerging superionic conductors Li3InCl6 (LIC) and Li6PS5Cl (LPSC) are very promising for solid-state electrolytes (SSEs) in all-solid-state lithium batteries (ASSLBs). However, unstable lithium-anode interfaces in LIC and LPSC have been…

Achieving stable lithium metal anodes requires control over the solid-electrolyte interphase (SEI) and desolvation kinetics. Here, we develop a unified theoretical framework integrating ion transport, desolvation, charge transfer, and SEI…

The effective barrier height between an electrode and a ferroelectric (FE) depends on both macroscopic electrical properties and microscopic chemical and electronic structure. The behavior of a prototypical electrode/FE/electrode structure,…

${\beta}$- Eucryptite (LiAlSiO4) is a potential electrolyte for Li- ion battery due to its high Li- ion conductivity and very small volume thermal expansion coefficient. We have performed ab-initio molecular dynamics simulations of $\beta$-…

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…

Further technological advancement of both lithium-ion and emerging battery technologies can be catalyzed by an improved understanding of the chemistry and working mechanisms of the solid electrolyte interphases (SEIs) that form at…

Block-copolymer electrolytes with lamellar microstructure show promising results regarding the ion transport in experiments. Motivated by these observations we study block-copolymers consisting of a polystyrene (PS) block and a…

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…