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With the importance of Li-ion and emerging alternative batteries to our electric future, predicting new sustainable materials, electrolytes and complete cells that safely provide high performance, long life, energy dense capability is…

Materials Science · Physics 2022-07-26 Alex Grant , Colm O'Dwyer

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 optimization of the electrode manufacturing process is important for upscaling the application of Lithium Ion Batteries (LIBs) to cater for growing energy demand. In particular, LIB manufacturing is very important to be optimized…

Machine Learning · Computer Science 2023-07-13 Marc Duquesnoy , Chaoyue Liu , Vishank Kumar , Elixabete Ayerbe , Alejandro A. Franco

Characterization of the electronic band structure of solid state materials is routinely performed using photoemission spectroscopy. Recent advancements in short-wavelength light sources and electron detectors give rise to multidimensional…

Understanding (de)lithiation heterogeneities in battery materials is key to ensuring optimal electrochemical performance and developing better energy storage devices. However, this remains challenging due to the complex three dimensional…

Higher loading of active electrode materials is desired in batteries, especially those based on conversion reactions, for enhanced energy density and cost efficiency. However, increasing active material loading in electrodes can cause…

Machine Learning · Computer Science 2024-12-30 Vidushi Sharma , Andy Tek , Khanh Nguyen , Max Giammona , Murtaza Zohair , Linda Sundberg , Young-Hye La

Energy efficient, safe and reliable Li-ion batteries (LIBs) are required for a wide range of applications. Charging capabilities of thick electrodes still holding their stored high-energy is a most desirable characteristic in future…

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,…

Computational Physics · Physics 2018-07-26 Zhenlin Wang , Krishna Garikipati

The rate performance of any electrode or solid electrolyte material used in a battery is critically dependent on the migration barrier ($E_m$) governing the motion of the intercalant ion, which is a difficult-to-estimate quantity both…

Materials Science · Physics 2025-12-08 Reshma Devi , Avaneesh Balasubramanian , Keith T. Butler , Gopalakrishnan Sai Gautam

The optimization of the electrodes manufacturing process constitutes one of the most critical steps to ensure high-quality Lithium-Ion Battery (LIB) cells, in particular for automotive applications. Because LIB electrode manufacturing is a…

The performance of battery materials is determined by their composition and the processing conditions employed during commercial-scale fabrication, where raw materials undergo complex processing steps with various additives to yield final…

Signal Processing · Electrical Eng. & Systems 2025-05-27 Seon-Hwa Lee , Insoo Ye , Changhwan Lee , Jieun Kim , Geunho Choi , Sang-Cheol Nam , Inchul Park

A deep learning model is employed to address the challenging problem of V2O5 nanoparticle segmentation and the correlation between the chemical composition and the geometrical features of lithiated V2O5 nanoparticles as an exemplar of a…

Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…

Materials Science · Physics 2026-05-19 Zebin Li , Shimao Deng , Yijin Liu , Jia-Mian Hu

Interdisciplinary collaboration in battery science is required for rapid evaluation of better compositions and materials. However, diverging domain vocabulary and non-compatible experimental results slow down cooperation. We critically…

All solid state batteries are claimed to be the next-generation battery system, in view of their safety accompanied by high energy densities. A new advanced, multiscale compatible, and fully three dimensional model for solid electrolytes is…

Applied Physics · Physics 2022-03-15 L. Cabras , D. Danilov , W. Subber , V. Oancea , A. Salvadori

Electrochemistry workflows utilize various instruments and computing systems to execute workflows consisting of electrocatalyst synthesis, testing and evaluation tasks. The heterogeneity of the software and hardware of these ecosystems…

Distributed, Parallel, and Cluster Computing · Computer Science 2025-01-15 Anees Al-Najjar , Nageswara S. V. Rao , Craig A. Bridges , Sheng Dai , Alex Walters

Optimization of the formation step in lithium-ion battery manufacturing is challenging due to limited physical understanding of solid electrolyte interphase formation and the long testing time (~100 days) for cells to reach the end of life.…

Machine Learning · Computer Science 2025-05-01 Jinwook Rhyu , Joachim Schaeffer , Michael L. Li , Xiao Cui , William C. Chueh , Martin Z. Bazant , Richard D. Braatz

Key to advancing lithium-ion battery technology, and in particular fast charging capabilities, is our ability to follow and understand the dynamic processes occurring in operating materials under realistic conditions, in real time, and on…

Materials Science · Physics 2021-06-28 Alice J. Merryweather , Christoph Schnedermann , Quentin Jacquet , Clare P. Grey , Akshay Rao

Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…

Numerical Analysis · Mathematics 2024-04-03 R. Schoof , G. F. Castelli , W. Dörfler

Experimental science is enabled by the combination of synthesis, imaging, and functional characterization. Synthesis of a new material is typically followed by a set of characterization methods aiming to provide feedback for optimization or…

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