Artificial generation of representative single Li-ion electrode particle architectures from microscopy data

• Main Authors: Orkun Furat, Lukas Petrich, Donal P. Finegan, David Diercks, Francois Usseglio-Viretta, Kandler Smith, Volker Schmidt
• Format: Article
• Language: English
• Published: Nature Publishing Group 2021-07-01
• Series: npj Computational Materials
• Online Access: https://doi.org/10.1038/s41524-021-00567-9

Abstract Accurately capturing the architecture of single lithium-ion electrode particles is necessary for understanding their performance limitations and degradation mechanisms through multi-physics modeling. Information is drawn from multimodal microscopy techniques to artificially generate LiNi0.5Mn0.3Co0.2O2 particles with full sub-particle grain detail. Statistical representations of particle architectures are derived from X-ray nano-computed tomography data supporting an ‘outer shell’ model, and sub-particle grain representations are derived from focused-ion beam electron backscatter diffraction data supporting a ‘grain’ model. A random field model used to characterize and generate the outer shells, and a random tessellation model used to characterize and generate grain architectures, are combined to form a multi-scale model for the generation of virtual electrode particles with full-grain detail. This work demonstrates the possibility of generating representative single electrode particle architectures for modeling and characterization that can guide synthesis approaches of particle architectures with enhanced performance.