Related papers: Revealing the Staging Structural Evolution and Li …
Solid mixed conductors with significant ionic as well as electronic conduction play a pivotal role for mass transfer and storage as required in battery electrodes. Single-phase materials with simultaneously high electronic and ionic…
We present a continuum model for symmetry-breaking phase transformations in intercalation compounds, based on Ericksen's multi-well energy formulation. The model predicts the nucleation and growth of crystallographic microstructures in…
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,…
Li-ion batteries contain excess anode area to improve manufacturability and prevent Li plating. These overhang areas in graphite electrodes are active but experience decreased Li+ flux during cycling. Over time, the overhang and the anode…
Interlayer space in graphite is impermeable to ions and molecules, including protons. Its controlled expansion would find several applications in desalination, gas purification, high-density batteries, etc. In the past, metal intercalation…
We study the ring-opening decomposition of ethylene carbonate in the presence of a single lithium atom and on the surface of lithium metal. Combining accurate electronic structure theory, enhanced sampling, and machine learning, we…
We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…
Solid-state electrolytes, by enabling lithium metal anodes, may significantly increase the energy density of current lithium-ion batteries. However, similar to their liquid counterparts, these hard and stiff electrolytes can still be…
Moving to larger cell formats in lithium-ion batteries increases overall useable energy but introduces inhomogeneities that influence aging. This study investigates degradation in 21700-type cells with NCM cathodes and graphite/SiOx anodes…
Rechargeable lithium metal batteries have been widely investigated recently, driven by the global trend for the electrification of transportation. Understanding the dynamics of lithium metal electrodeposition is crucial to design safe and…
Enhanced EV market penetration requires durability of the battery with high energy throughput. For long-term cycle stability of silicon-graphite anode capable of high energy density, the reversible redox reactions are crucial. Here, we…
The cointercalation of sodium with the solvent organic molecule into graphite can resolve difficulty of forming the stage-I Na-graphite intercalation compound, which is a predominant anode of Na-ion battery. To clarify the mechanism of such…
We present a simulation workflow for efficient investigations of the interplay between 3D lithium-ion electrode microstructures and electrochemical performance, with emphasis on lithium plating. Our approach addresses several challenges.…
The mechanisms underlying chemifriction, i.e. the contribution of interfacial bonding to friction in defected twisted graphene interfaces are revealed using fully atomistic machine-learning molecular dynamics simulations. This involves…
Many key performance characteristics of carbon-based lithium-ion battery anodes are largely determined by the strength of binding between lithium (Li) and sp2 carbon (C), which can vary significantly with subtle changes in substrate…
Lithium diffusion in solid-state battery anodes occurs through thermally activated hops between metastable sites often separated by large energy barriers, making such events rare on ab initio molecular dynamics (AIMD) timescales. Here, we…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
We perform phase-field simulations of the electrodeposition process that forms dendrites within metal-anode batteries including anisotropic representation. We describe the evolution of a phase field, the lithium-ion concentration, and an…
The mechanisms of lithium electrodeposition, which overwhelmingly affect lithium metal battery performance and safety, remain insufficiently understood due to its electrochemical complexity. Novel, non-destructive and in situ techniques to…
A general framework to study the mechanical behaviour of a cylindrical silicon anode particle in a lithium ion battery as it undergoes lithiation is presented. The two-way coupling between stress and concentration of lithium in silicon,…