Guiding the Design of Heterogeneous Electrode Microstructures for Li-Ion Batteries: Microscopic Imaging, Predictive Modeling, and Machine Learning

Xu, Hongyi; Zhu, Juner; Finegan, Donal P.; Zhao, Hongbo; Lu, Xuekun; Li, Wei; Hoffman, Nathaniel; Bertei, Antonio; Shearing, Paul; Bazant, Martin Z.

doi:10.1002/aenm.202003908

Title: Guiding the Design of Heterogeneous Electrode Microstructures for Li-Ion Batteries: Microscopic Imaging, Predictive Modeling, and Machine Learning

Abstract

Electrochemical and mechanical properties of lithium-ion battery materials are heavily dependent on their 3D microstructure characteristics. A quantitative understanding of the role played by stochastic microstructures is critical for the prediction of material properties and for guiding synthesis processes. Furthermore, tailoring microstructure morphology is also a viable way of achieving optimal electrochemical and mechanical performances of lithium-ion cells. To facilitate the establishment of microstructure-resolved modeling and design methods, a review covering spatially and temporally resolved imaging of microstructure and electrochemical phenomena, microstructure statistical characterization and stochastic reconstruction, microstructure-resolved modeling for property prediction, and machine learning for microstructure design is presented here. The perspectives on the unresolved challenges and opportunities in applying experimental data, modeling, and machine learning to improve the understanding of materials and identify paths toward enhanced performance of lithium-ion cells are presented.

Authors:

^[1];

^[2];

^[3];

^[2];

^[4];

^[2]; Hoffman, Nathaniel ^[1];

^[5];

^[6];

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Univ. of Connecticut, Storrs, CT (United States)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Univ. College London (United Kingdom); The Faraday Institution, Didcot, OX (United Kingdom); National Physical Lab., Teddington (United Kingdom)
Univ. of Pisa (Italy)
Univ. College London (United Kingdom); The Faraday Institution, Didcot, OX (United Kingdom)

Publication Date:: Thu Apr 08 00:00:00 EDT 2021

Research Org.:: National Renewable Energy Laboratory (NREL), Golden, CO (United States); Univ. of Connecticut, Storrs, CT (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO); USDOE

OSTI Identifier:: 1781629

Alternate Identifier(s):: OSTI ID: 1786227; OSTI ID: 2205157

Report Number(s):: NREL/JA-5700-79891
Journal ID: ISSN 1614-6832; MainId:39109;UUID:02eb1560-26ce-4ecd-bdd7-c5f8bad8beda;MainAdminID:22366

Grant/Contract Number:: AC36-08GO28308; DE‐AC36‐08GO28308; EE0008302

Resource Type:: Accepted Manuscript

Journal Name:: Advanced Energy Materials

Additional Journal Information:: Journal Volume: 11; Journal Issue: 19; Journal ID: ISSN 1614-6832

Publisher:: Wiley

Country of Publication:: United States

Language:: English

Subject:: 25 ENERGY STORAGE; computational design; electrochemical properties; lithium-ion batteries; machine learning; mechanical properties; microscopic imaging; multiphysics modeling

Citation Formats


                    Xu, Hongyi, Zhu, Juner, Finegan, Donal P., Zhao, Hongbo, Lu, Xuekun, Li, Wei, Hoffman, Nathaniel, Bertei, Antonio, Shearing, Paul, and Bazant, Martin Z. Guiding the Design of Heterogeneous Electrode Microstructures for Li-Ion Batteries: Microscopic Imaging, Predictive Modeling, and Machine Learning.  United States: N. p., 2021. 
Web.  doi:10.1002/aenm.202003908.

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                    Xu, Hongyi, Zhu, Juner, Finegan, Donal P., Zhao, Hongbo, Lu, Xuekun, Li, Wei, Hoffman, Nathaniel, Bertei, Antonio, Shearing, Paul, & Bazant, Martin Z. Guiding the Design of Heterogeneous Electrode Microstructures for Li-Ion Batteries: Microscopic Imaging, Predictive Modeling, and Machine Learning.  United States.  https://doi.org/10.1002/aenm.202003908

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                    Xu, Hongyi, Zhu, Juner, Finegan, Donal P., Zhao, Hongbo, Lu, Xuekun, Li, Wei, Hoffman, Nathaniel, Bertei, Antonio, Shearing, Paul, and Bazant, Martin Z. Thu .  
"Guiding the Design of Heterogeneous Electrode Microstructures for Li-Ion Batteries: Microscopic Imaging, Predictive Modeling, and Machine Learning".  United States.  https://doi.org/10.1002/aenm.202003908.  https://www.osti.gov/servlets/purl/1781629.

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@article{osti_1781629,

  title        = {Guiding the Design of Heterogeneous Electrode Microstructures for Li-Ion Batteries: Microscopic Imaging, Predictive Modeling, and Machine Learning},

  author       = {Xu, Hongyi and Zhu, Juner and Finegan, Donal P. and Zhao, Hongbo and Lu, Xuekun and Li, Wei and Hoffman, Nathaniel and Bertei, Antonio and Shearing, Paul and Bazant, Martin Z.},

  abstractNote = {Electrochemical and mechanical properties of lithium-ion battery materials are heavily dependent on their 3D microstructure characteristics. A quantitative understanding of the role played by stochastic microstructures is critical for the prediction of material properties and for guiding synthesis processes. Furthermore, tailoring microstructure morphology is also a viable way of achieving optimal electrochemical and mechanical performances of lithium-ion cells. To facilitate the establishment of microstructure-resolved modeling and design methods, a review covering spatially and temporally resolved imaging of microstructure and electrochemical phenomena, microstructure statistical characterization and stochastic reconstruction, microstructure-resolved modeling for property prediction, and machine learning for microstructure design is presented here. The perspectives on the unresolved challenges and opportunities in applying experimental data, modeling, and machine learning to improve the understanding of materials and identify paths toward enhanced performance of lithium-ion cells are presented.},

  doi          = {10.1002/aenm.202003908},

  journal      = {Advanced Energy Materials},

  number       = 19,

  volume       = 11,

  place        = {United States},

  year         = {Thu Apr 08 00:00:00 EDT 2021},

  month        = {Thu Apr 08 00:00:00 EDT 2021}

}

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Joint structural and electrochemical modeling: Impact of porosity on lithium-ion battery performance journal, August 2019

A Survey on Transfer Learning journal, October 2010

Evolution of Structure and Lithium Dynamics in LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) Cathodes during Electrochemical Cycling journal, March 2019

Multiscale modeling of lithium-ion battery electrodes based on nano-scale X-ray computed tomography journal, March 2016

Reconstructing random media journal, January 1998

Quantifying Inhomogeneity of Lithium Ion Battery Electrodes and Its Influence on Electrochemical Performance journal, January 2018

Multi Length Scale Microstructural Investigations of a Commercially Available Li-Ion Battery Electrode journal, January 2012

Degradation of Li/S Battery Electrodes On 3D Current Collectors Studied Using X-ray Phase Contrast Tomography journal, June 2015

LBM prediction of effective electric and species transport properties of lithium-ion battery graphite anode journal, November 2016

A new phyllopod bed-like assemblage from the Burgess Shale of the Canadian Rockies journal, February 2014

Microstructure reconstruction and impedance spectroscopy study of LiCoO2, LiMn2O4 and LiFePO4 Li-ion battery cathodes journal, September 2018

New algorithms for virtual reconstruction of heterogeneous microstructures journal, August 2018

Time-dependent deformation behavior of polyvinylidene fluoride binder: Implications on the mechanics of composite electrodes journal, November 2016

Flexible multiphysics simulation of porous electrodes: Conformal to 3D reconstructed microstructures journal, January 2013

Chemistry, Impedance, and Morphology Evolution in Solid Electrolyte Interphase Films during Formation in Lithium Ion Batteries journal, December 2013

Scattering properties of a model bicontinuous structure with a well defined length scale journal, June 1987

Preface to the viewpoint set on: The Materials Genome journal, January 2014

Electrochemomechanics of Electrodes in Li-Ion Batteries: A Review journal, August 2016

Anode microstructures from high-energy and high-power lithium-ion cylindrical cells obtained by X-ray nano-tomography journal, December 2014

Tree species traits affect which natural enemies drive the Janzen-Connell effect in a temperate forest journal, January 2020

Probing the Role of Electrode Microstructure in the Lithium-Ion Battery Thermal Behavior journal, January 2017

Reconstructing random media. II. Three-dimensional media from two-dimensional cuts journal, July 1998

Optimal Design of Heterogeneous Materials journal, June 2010

Multiphase Porous Electrode Theory journal, January 2017

Interplay of phase boundary anisotropy and electro-auto-catalytic surface reactions on the lithium intercalation dynamics in Li X FePO 4 plateletlike nanoparticles journal, August 2018

Computational modeling of Li-ion batteries journal, August 2016

TauFactor: An open-source application for calculating tortuosity factors from tomographic data journal, January 2016

Visualization and Quantification of Electrochemical and Mechanical Degradation in Li Ion Batteries journal, October 2013

Modeling of lithium plating induced aging of lithium-ion batteries: Transition from linear to nonlinear aging journal, August 2017

Microstructure Representation and Reconstruction of Heterogeneous Materials Via Deep Belief Network for Computational Material Design journal, May 2017

A failure modes, mechanisms, and effects analysis (FMMEA) of lithium-ion batteries journal, November 2015

Three-dimensional high resolution X-ray imaging and quantification of lithium ion battery mesocarbon microbead anodes journal, February 2014

A consistently coupled multiscale mechanical–electrochemical battery model with particle interaction and its validation journal, April 2019

A battery model that fully couples mechanics and electrochemistry at both particle and electrode levels by incorporation of particle interaction journal, August 2017

The high-throughput highway to computational materials design journal, February 2013

Three-dimensional characterization of electrodeposited lithium microstructures using synchrotron X-ray phase contrast imaging journal, January 2015

Quantitative Analysis of Microstructures and Reaction Interfaces on Composite Cathodes in All-Solid-State Batteries Using a Three-Dimensional Reconstruction Technique journal, June 2018

A three dimensional kinetic Monte Carlo model for simulating the carbon/sulfur mesostructural evolutions of discharging lithium sulfur batteries
journal, January 2020

Multiscale Simulation Platform Linking Lithium Ion Battery Electrode Fabrication Process with Performance at the Cell Level
journal, November 2017

Fluid-enhanced surface diffusion controls intraparticle phase transformations
journal, September 2018

Understanding Chemomechanical Li-ion Cathode Degradation through Multi-Scale, Multi-Modal X-ray Spectromicroscopy
journal, August 2018

A Framework for Three-Dimensional Mesoscale Modeling of Anisotropic Swelling and Mechanical Deformation in Lithium-Ion Electrodes
journal, January 2014

Correlated X-Ray 3D Ptychography and Diffraction Microscopy Visualize Links between Morphology and Crystal Structure of Lithium-Rich Cathode Materials
journal, January 2019

Multi-scale 3D investigations of a commercial 18650 Li-ion battery with correlative electron- and X-ray microscopy
journal, July 2017

Topological defect dynamics in operando battery nanoparticles
journal, June 2015

Particle Size Polydispersity in Li-Ion Batteries
journal, December 2013

Inkjet-Printed Lithium-Sulfur Microcathodes for All-Printed, Integrated Nanomanufacturing
journal, January 2017

Mutual modulation between surface chemistry and bulk microstructure within secondary particles of nickel-rich layered oxides
journal, September 2020

Identifying the Origins of Microstructural Defects Such as Cracking within Ni‐Rich NMC811 Cathode Particles for Lithium‐Ion Batteries
journal, November 2020

Machine Learning Approaches for Designing Mesoscale Structure of Li-Ion Battery Electrodes
journal, August 2019

Spatially Resolving Lithiation in Silicon–Graphite Composite Electrodes via in Situ High-Energy X-ray Diffraction Computed Tomography
journal, April 2019

Numerical simulation of lithium-ion battery performance considering electrode microstructure: Numerical simulation of Li-ion battery performance on the microscale
journal, November 2015

A particle-resolved 3D finite element model to study the effect of cathode microstructure on the behavior of lithium ion batteries
journal, January 2019

X-Ray Tomography of Porous, Transition Metal Oxide Based Lithium Ion Battery Electrodes
journal, March 2013

Nanoscale X-ray imaging of ageing in automotive lithium ion battery cells
journal, September 2019

4D analysis of the microstructural evolution of Si-based electrodes during lithiation: Time-lapse X-ray imaging and digital volume correlation
journal, July 2016

Persistent State-of-Charge Heterogeneity in Relaxed, Partially Charged Li ₁₋ _x Ni _1/3 Co _1/3 Mn _1/3 O ₂ Secondary Particles
journal, May 2016

Multiphysics Coupling in Lithium-Ion Batteries with Reconstructed Porous Microstructures
journal, February 2018

Measurement of three-dimensional microstructure in a LiCoO2 positive electrode
journal, April 2011

A Descriptor-Based Design Methodology for Developing Heterogeneous Microstructural Materials System
journal, March 2014

Developments in X-ray tomography characterization for electrochemical devices
journal, December 2019

Three-Dimensional Reconstruction and Analysis of All-Solid Li-Ion Battery Electrode Using Synchrotron Transmission X-ray Microscopy Tomography
journal, May 2018

A study on the uniqueness of the plastic flow direction for granular assemblies of ductile particles using discrete finite-element simulations
journal, December 2017

Three-dimensional localization of nanoscale battery reactions using soft X-ray tomography
journal, March 2018

X-ray computed tomography comparison of individual and parallel assembled commercial lithium iron phosphate batteries at end of life after high rate cycling
journal, March 2018

Polycrystalline Microstructure Reconstruction Using Markov Random Fields and Histogram Matching
journal, March 2020

Intrinsic Kinetic Limitations in Substituted Lithium-Layered Transition-Metal Oxide Electrodes
journal, March 2020

X-ray tomography for battery research and development
journal, August 2018

Reconstruction of three-dimensional anisotropic microstructures from two-dimensional micrographs imaged on orthogonal planes
journal, June 2014

Threefold Increase in the Young’s Modulus of Graphite Negative Electrode during Lithium Intercalation
journal, January 2010

Nanoscale Lithium Quantification in LiXNiyCowMnZO2 as Cathode for Rechargeable Batteries
journal, December 2018

Kinetics of Nanoparticle Interactions in Battery Electrodes
journal, January 2015

Three-dimensional electrochemical Li-ion battery modelling featuring a focused ion-beam/scanning electron microscopy based three-phase reconstruction of a LiCoO2 cathode
journal, January 2014

The electrode tortuosity factor: why the conventional tortuosity factor is not well suited for quantifying transport in porous Li-ion battery electrodes and what to use instead
journal, August 2020

Comparison of three-dimensional analysis and stereological techniques for quantifying lithium-ion battery electrode microstructures: COMPARISON AND TECHNIQUES FOR QUANTIFYING LITHIUM-ION BATTERY
journal, March 2016

Stochastic microstructure characterization and reconstruction via supervised learning
journal, January 2016

Electro-chemo-mechanical simulation for lithium ion batteries across the scales
journal, February 2020

Joint structural and electrochemical modeling: Impact of porosity on lithium-ion battery performance
journal, August 2019

A Survey on Transfer Learning
journal, October 2010

Evolution of Structure and Lithium Dynamics in LiNi _0.8 Mn _0.1 Co _0.1 O ₂ (NMC811) Cathodes during Electrochemical Cycling
journal, March 2019

Multiscale modeling of lithium-ion battery electrodes based on nano-scale X-ray computed tomography
journal, March 2016

Reconstructing random media
journal, January 1998

Quantifying Inhomogeneity of Lithium Ion Battery Electrodes and Its Influence on Electrochemical Performance
journal, January 2018

Multi Length Scale Microstructural Investigations of a Commercially Available Li-Ion Battery Electrode
journal, January 2012

Degradation of Li/S Battery Electrodes On 3D Current Collectors Studied Using X-ray Phase Contrast Tomography
journal, June 2015

LBM prediction of effective electric and species transport properties of lithium-ion battery graphite anode
journal, November 2016

A new phyllopod bed-like assemblage from the Burgess Shale of the Canadian Rockies
journal, February 2014

Microstructure reconstruction and impedance spectroscopy study of LiCoO2, LiMn2O4 and LiFePO4 Li-ion battery cathodes
journal, September 2018

New algorithms for virtual reconstruction of heterogeneous microstructures
journal, August 2018

Time-dependent deformation behavior of polyvinylidene fluoride binder: Implications on the mechanics of composite electrodes
journal, November 2016

Flexible multiphysics simulation of porous electrodes: Conformal to 3D reconstructed microstructures
journal, January 2013

Chemistry, Impedance, and Morphology Evolution in Solid Electrolyte Interphase Films during Formation in Lithium Ion Batteries
journal, December 2013

Scattering properties of a model bicontinuous structure with a well defined length scale
journal, June 1987

Preface to the viewpoint set on: The Materials Genome
journal, January 2014

Electrochemomechanics of Electrodes in Li-Ion Batteries: A Review
journal, August 2016

Anode microstructures from high-energy and high-power lithium-ion cylindrical cells obtained by X-ray nano-tomography
journal, December 2014

Tree species traits affect which natural enemies drive the Janzen-Connell effect in a temperate forest
journal, January 2020

Probing the Role of Electrode Microstructure in the Lithium-Ion Battery Thermal Behavior
journal, January 2017

Reconstructing random media. II. Three-dimensional media from two-dimensional cuts
journal, July 1998

Optimal Design of Heterogeneous Materials
journal, June 2010

Multiphase Porous Electrode Theory
journal, January 2017

Interplay of phase boundary anisotropy and electro-auto-catalytic surface reactions on the lithium intercalation dynamics in Li X FePO 4 plateletlike nanoparticles
journal, August 2018

Computational modeling of Li-ion batteries
journal, August 2016

TauFactor: An open-source application for calculating tortuosity factors from tomographic data
journal, January 2016

Visualization and Quantification of Electrochemical and Mechanical Degradation in Li Ion Batteries
journal, October 2013

Modeling of lithium plating induced aging of lithium-ion batteries: Transition from linear to nonlinear aging
journal, August 2017

Microstructure Representation and Reconstruction of Heterogeneous Materials Via Deep Belief Network for Computational Material Design
journal, May 2017

A failure modes, mechanisms, and effects analysis (FMMEA) of lithium-ion batteries
journal, November 2015

Three-dimensional high resolution X-ray imaging and quantification of lithium ion battery mesocarbon microbead anodes
journal, February 2014

A consistently coupled multiscale mechanical–electrochemical battery model with particle interaction and its validation
journal, April 2019

A battery model that fully couples mechanics and electrochemistry at both particle and electrode levels by incorporation of particle interaction
journal, August 2017

The high-throughput highway to computational materials design
journal, February 2013

Three-dimensional characterization of electrodeposited lithium microstructures using synchrotron X-ray phase contrast imaging
journal, January 2015

Quantitative Analysis of Microstructures and Reaction Interfaces on Composite Cathodes in All-Solid-State Batteries Using a Three-Dimensional Reconstruction Technique
journal, June 2018

Operando Nanoindentation: A New Platform to Measure the Mechanical Properties of Electrodes during Electrochemical Reactions
journal, January 2017

Microstructure design using machine learning generated low dimensional and continuous design space
journal, June 2020

Simulated annealing reconstruction and characterization of the three-dimensional microstructure of a LiCoO2 Lithium-ion battery cathode
journal, June 2013