Related papers: A continuum, computational study of morphogenesis …
Forming a hetero-interface is a materials-design strategy that can access an astronomically large phase space. However, the immense phase space necessitates a high-throughput approach for optimal interface design. Here we introduce a…
The incorporation of ceramics into polymers, forming solid composite electrolytes (SCEs) leads to enhanced electrical performance of all-solid-state lithium metal batteries. This is because the dispersed ceramics particles increase the…
This paper is concerned with the analysis of effective thermomechanical properties of multi- layered materials of interest for solid oxide fuel cells (SOFC) and lithium ions batteries fabrication. The recently developed asymptotic…
This work presents an ab initio exploration of fundamental mechanisms with direct relevance to dendrite formation at lithium-electrolyte interfaces. Specifically, we explore surface diffusion barriers and solvated surface energies of…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…
Controlling nanostructure from molecular, crystal lattice to the electrode level remains as arts in practice, where nucleation and growth of the crystals still require more fundamental understanding and precise control to shape the…
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…
Liquid metal batteries (LMBs) are discussed today as a cheap grid scale energy storage, as required for the deployment of fluctuating renewable energies. Built as a stable density stratification of two liquid metals separated by a thin…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Effective passivation of lithium metal surfaces, and prevention of battery-shorting lithium dendrite growth, are critical for implementing lithium-metal-anodes for batteries with increased power densities. Nanoscale surface heterogeneities…
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,…
An intrinsic feature of nearly all internal interfaces in crystalline systems (homo- and hetero-phase) is the presence of disconnections (topological line defects constrained to the interface that have both step and dislocation character).…
Phase transitions of two-dimensional materials and their heterostructures enable many applications including electrochemical energy storage, catalysis, and memory; however, the nucleation pathways by which these transitions proceed remain…
As the design of single-component battery electrodes has matured, the battery industry has turned to hybrid electrodes with blends of two or more active materials to enhance battery performance. Leveraging the best properties of each…
To study the electrochemical reaction on surfaces, phase interfaces, and crack surfaces in the lithium ion battery electrode particles, a phase-field model is developed, which describes fracture in large strains and anisotropic…
Molecular-scale manipulation of electronic/ionic charge accumulation in materials is a preeminent challenge, particularly in electrochemical energy storage. Layered van der Waals (vdW) crystals exemplify a diverse family of materials that…
We study in-plane lateral heterostructures of commensurate transition-metal dichalcogenides, such as MoS$_{2}$-WS$_{2}$ and MoSe$_{2}$-WSe$_{2}$, and find interfacial and edge states that are highly localized to these regions of the…
Microelectronic morphogenesis is the creation and maintenance of complex functional structures by microelectronic information within shape-changing materials. Only recently has in-built information technology begun to be used to reshape…
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
Lithium intercalated anatase used in Li-ion batteries has some special features: coexistence of Li-rich and Li-poor phases as well as two possible positions for Li ions in the oxygen tetrahedron. A theoretical description of the compound…