Mesoscale Electrochemical Performance Simulation of 3D Interpenetrating Lithium-Ion Battery Electrodes
Abstract
Advancements in micro-scale additive manufacturing techniques have made it possible to fabricate intricate architectures including 3D interpenetrating electrode microstructures. A mesoscale electrochemical lithium-ion battery model is presented and implemented in the PETSc software framework using a finite volume scheme. The model is used to investigate interpenetrating 3D electrode architectures that offer potential energy density and power density improvements over traditional particle bed battery geometries. Using the computational model, a variety of battery electrode geometries are simulated and compared across various battery discharge rates and length scales to quantify performance trends and investigate geometrical factors that improve battery performance. The energy density vs. power density relationship of the electrode microstructures are compared in several ways, including a uniform surface area to volume ratio comparison as well as a comparison requiring a minimum manufacturable feature size. Significant performance improvements over traditional particle-bed electrode designs are predicted, and electrode microarchitectures derived from minimal surfaces are shown to be superior under a minimum feature size constraint, especially when subjected to high discharge currents. An average Thiele modulus formulation is presented as a back-of-the-envelope calculation to predict the performance trends of microbattery electrode geometries.
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program
- OSTI Identifier:
- 1501944
- Alternate Identifier(s):
- OSTI ID: 1502974; OSTI ID: 1810681
- Report Number(s):
- SAND2019-2973J; LLNL-JRNL-820180
Journal ID: ISSN 0013-4651; /jes/166/6/A923.atom
- Grant/Contract Number:
- NA0003525; AC52-07NA27344
- Resource Type:
- Published Article
- Journal Name:
- Journal of the Electrochemical Society
- Additional Journal Information:
- Journal Name: Journal of the Electrochemical Society Journal Volume: 166 Journal Issue: 6; Journal ID: ISSN 0013-4651
- Publisher:
- The Electrochemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 25 ENERGY STORAGE; batteries; electrochemical engineering; addative; electrode; interpenetrating
Citation Formats
Trembacki, Bradley, Duoss, Eric, Oxberry, Geoffrey, Stadermann, Michael, and Murthy, Jayathi. Mesoscale Electrochemical Performance Simulation of 3D Interpenetrating Lithium-Ion Battery Electrodes. United States: N. p., 2019.
Web. doi:10.1149/2.0031906jes.
Trembacki, Bradley, Duoss, Eric, Oxberry, Geoffrey, Stadermann, Michael, & Murthy, Jayathi. Mesoscale Electrochemical Performance Simulation of 3D Interpenetrating Lithium-Ion Battery Electrodes. United States. https://doi.org/10.1149/2.0031906jes
Trembacki, Bradley, Duoss, Eric, Oxberry, Geoffrey, Stadermann, Michael, and Murthy, Jayathi. Tue .
"Mesoscale Electrochemical Performance Simulation of 3D Interpenetrating Lithium-Ion Battery Electrodes". United States. https://doi.org/10.1149/2.0031906jes.
@article{osti_1501944,
title = {Mesoscale Electrochemical Performance Simulation of 3D Interpenetrating Lithium-Ion Battery Electrodes},
author = {Trembacki, Bradley and Duoss, Eric and Oxberry, Geoffrey and Stadermann, Michael and Murthy, Jayathi},
abstractNote = {Advancements in micro-scale additive manufacturing techniques have made it possible to fabricate intricate architectures including 3D interpenetrating electrode microstructures. A mesoscale electrochemical lithium-ion battery model is presented and implemented in the PETSc software framework using a finite volume scheme. The model is used to investigate interpenetrating 3D electrode architectures that offer potential energy density and power density improvements over traditional particle bed battery geometries. Using the computational model, a variety of battery electrode geometries are simulated and compared across various battery discharge rates and length scales to quantify performance trends and investigate geometrical factors that improve battery performance. The energy density vs. power density relationship of the electrode microstructures are compared in several ways, including a uniform surface area to volume ratio comparison as well as a comparison requiring a minimum manufacturable feature size. Significant performance improvements over traditional particle-bed electrode designs are predicted, and electrode microarchitectures derived from minimal surfaces are shown to be superior under a minimum feature size constraint, especially when subjected to high discharge currents. An average Thiele modulus formulation is presented as a back-of-the-envelope calculation to predict the performance trends of microbattery electrode geometries.},
doi = {10.1149/2.0031906jes},
journal = {Journal of the Electrochemical Society},
number = 6,
volume = 166,
place = {United States},
year = {2019},
month = {3}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1149/2.0031906jes
https://doi.org/10.1149/2.0031906jes
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 7 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Optimization of Acetylene Black Conductive Additive and PVDF Composition for High-Power Rechargeable Lithium-Ion Cells
journal, January 2007
- Liu, G.; Zheng, H.; Simens, A. S.
- Journal of The Electrochemical Society, Vol. 154, Issue 12
Review of Battery Systems for Electrically Powered Vehicles
conference, May 1968
- Ragone, D. V.
- Mid-Year Meeting, SAE Technical Paper Series
Challenges for Rechargeable Li Batteries
journal, February 2010
- Goodenough, John B.; Kim, Youngsik
- Chemistry of Materials, Vol. 22, Issue 3, p. 587-603
Governing Equations for Transport in Porous Electrodes
journal, January 1997
- De Vidts, Pauline
- Journal of The Electrochemical Society, Vol. 144, Issue 4
Analysis of Long-Range Interaction in Lithium-Ion Battery Electrodes
journal, August 2016
- Mistry, Aashutosh; Juarez-Robles, Daniel; Stein, Malcolm
- Journal of Electrochemical Energy Conversion and Storage, Vol. 13, Issue 3
The use of mathematical modeling in the design of lithium/polymer battery systems
journal, October 1995
- Doyle, Marc; Newman, John
- Electrochimica Acta, Vol. 40, Issue 13-14
A Framework for Three-Dimensional Mesoscale Modeling of Anisotropic Swelling and Mechanical Deformation in Lithium-Ion Electrodes
journal, January 2014
- Roberts, Scott A.; Brunini, Victor E.; Long, Kevin N.
- Journal of The Electrochemical Society, Vol. 161, Issue 11
Modeling of lithium-ion batteries
journal, June 2003
- Newman, John; Thomas, Karen E.; Hafezi, Hooman
- Journal of Power Sources, Vol. 119-121
Three-Phase Multiscale Modeling of a LiCoO 2 Cathode: Combining the Advantages of FIB-SEM Imaging and X-Ray Tomography
journal, November 2014
- Zielke, Lukas; Hutzenlaub, Tobias; Wheeler, Dean R.
- Advanced Energy Materials, Vol. 5, Issue 5
High-power lithium ion microbatteries from interdigitated three-dimensional bicontinuous nanoporous electrodes
journal, April 2013
- Pikul, James H.; Gang Zhang, Hui; Cho, Jiung
- Nature Communications, Vol. 4, Article No. 1732
Effect of particle size on LiMnPO4 cathodes
journal, December 2007
- Drezen, Thierry; Kwon, Nam-Hee; Bowen, Paul
- Journal of Power Sources, Vol. 174, Issue 2
Simulation and Optimization of the Dual Lithium Ion Insertion Cell
journal, January 1994
- Fuller, Thomas F.
- Journal of The Electrochemical Society, Vol. 141, Issue 1
High power rechargeable batteries
journal, August 2012
- Braun, Paul V.; Cho, Jiung; Pikul, James H.
- Current Opinion in Solid State and Materials Science, Vol. 16, Issue 4
Additive Manufacturing: Rethinking Battery Design
journal, January 2016
- Cobb, C. L.; Ho, C. C.
- Interface magazine, Vol. 25, Issue 1
Thermal-Electrochemical Modeling of Battery Systems
journal, January 2000
- Gu, W. B.; Wang, C. Y.
- Journal of The Electrochemical Society, Vol. 147, Issue 8
Materials Challenges and Opportunities of Lithium Ion Batteries
journal, January 2011
- Manthiram, Arumugam
- The Journal of Physical Chemistry Letters, Vol. 2, Issue 3
Fabrication of High-Aspect-Ratio Electrode Arrays for Three-Dimensional Microbatteries
journal, August 2007
- Chamran, Fardad; Yeh, Yuting; Min, Hong-Seok
- Journal of Microelectromechanical Systems, Vol. 16, Issue 4
Triply Periodic Bicontinuous Cubic Microdomain Morphologies by Symmetries
journal, August 2001
- Wohlgemuth, Meinhard; Yufa, Nataliya; Hoffman, James
- Macromolecules, Vol. 34, Issue 17
3D Printing of Interdigitated Li-Ion Microbattery Architectures
journal, June 2013
- Sun, Ke; Wei, Teng-Sing; Ahn, Bok Yeop
- Advanced Materials, Vol. 25, Issue 33, p. 4539-4543
High Energy Density All-Solid-State Batteries: A Challenging Concept Towards 3D Integration
journal, April 2008
- Baggetto, Loıc; Niessen, Rogier A. H.; Roozeboom, Fred
- Advanced Functional Materials, Vol. 18, Issue 7
Graphene Oxide-Based Electrode Inks for 3D-Printed Lithium-Ion Batteries
journal, February 2016
- Fu, Kun; Wang, Yibo; Yan, Chaoyi
- Advanced Materials, Vol. 28, Issue 13
X-Ray Tomography of Porous, Transition Metal Oxide Based Lithium Ion Battery Electrodes
journal, March 2013
- Ebner, Martin; Geldmacher, Felix; Marone, Federica
- Advanced Energy Materials, Vol. 3, Issue 7
Mathematical modeling of lithium-ion and nickel battery systems
journal, August 2002
- Gomadam, Parthasarathy M.; Weidner, John W.; Dougal, Roger A.
- Journal of Power Sources, Vol. 110, Issue 2, p. 267-284
Micro-Scale Modeling of Li-Ion Batteries: Parameterization and Validation
journal, January 2012
- Less, G. B.; Seo, J. H.; Han, S.
- Journal of The Electrochemical Society, Vol. 159, Issue 6
Three-Dimensional Printing of Elastomeric, Cellular Architectures with Negative Stiffness
journal, May 2014
- Duoss, Eric B.; Weisgraber, Todd H.; Hearon, Keith
- Advanced Functional Materials, Vol. 24, Issue 31
Simulation of diffusion-induced stress using reconstructed electrodes particle structures generated by micro/nano-CT
journal, July 2012
- Lim, Cheolwoong; Yan, Bo; Yin, Leilei
- Electrochimica Acta, Vol. 75
Micro-Macroscopic Coupled Modeling of Batteries and Fuel Cells
journal, January 1998
- Wang, C. Y.
- Journal of The Electrochemical Society, Vol. 145, Issue 10
Morphological Influence in Lithium-Ion Battery 3D Electrode Architectures
journal, January 2015
- Martin, Michael A.; Chen, Chien-Fan; Mukherjee, Partha P.
- Journal of The Electrochemical Society, Vol. 162, Issue 6
Three-dimensional electrodes and battery architectures
journal, July 2011
- Arthur, Timothy S.; Bates, Daniel J.; Cirigliano, Nicolas
- MRS Bulletin, Vol. 36, Issue 7
Comparison of Modeling Predictions with Experimental Data from Plastic Lithium Ion Cells
journal, January 1996
- Doyle, Marc
- Journal of The Electrochemical Society, Vol. 143, Issue 6
Mesoscale Effective Property Simulations Incorporating Conductive Binder
journal, January 2017
- Trembacki, Bradley L.; Noble, David R.; Brunini, Victor E.
- Journal of The Electrochemical Society, Vol. 164, Issue 11
3D direct writing fabrication of electrodes for electrochemical storage devices
journal, June 2017
- Wei, Min; Zhang, Feng; Wang, Wei
- Journal of Power Sources, Vol. 354
Characterization of Electronic and Ionic Transport in Li 1- x Ni 0.33 Mn 0.33 Co 0.33 O 2 (NMC 333 ) and Li 1- x Ni 0.50 Mn 0.20 Co 0.30 O 2 (NMC 523 ) as a Function of Li Content
journal, January 2016
- Amin, Ruhul; Chiang, Yet-Ming
- Journal of The Electrochemical Society, Vol. 163, Issue 8
Multifunctional Composites: Optimizing Microstructures for Simultaneous Transport of Heat and Electricity
journal, December 2002
- Torquato, S.; Hyun, S.; Donev, A.
- Physical Review Letters, Vol. 89, Issue 26
Three-Dimensional Battery Architectures
journal, October 2004
- Long, Jeffrey W.; Dunn, Bruce; Rolison, Debra R.
- Chemical Reviews, Vol. 104, Issue 10, p. 4463-4492
A three-dimensional meso-macroscopic model for Li-Ion intercalation batteries
journal, September 2016
- Allu, S.; Kalnaus, S.; Simunovic, S.
- Journal of Power Sources, Vol. 325
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
- Hutzenlaub, T.; Thiele, S.; Paust, N.
- Electrochimica Acta, Vol. 115
3D printed functional nanomaterials for electrochemical energy storage
journal, August 2017
- Zhu, Cheng; Liu, Tianyu; Qian, Fang
- Nano Today, Vol. 15
Validity of the Bruggeman relation for porous electrodes
journal, October 2013
- Chung, Ding-Wen; Ebner, Martin; Ely, David R.
- Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 7
Modeling of Galvanostatic Charge and Discharge of the Lithium/Polymer/Insertion Cell
journal, January 1993
- Doyle, Marc
- Journal of The Electrochemical Society, Vol. 140, Issue 6
Cathode Performance as a Function of Inactive Material and Void Fractions
journal, January 2010
- Zheng, Honghe; Liu, Gao; Song, Xiangyun
- Journal of The Electrochemical Society, Vol. 157, Issue 10
3-D Microbatteries
journal, February 2003
- Hart, Ryan W.; White, Henry S.; Dunn, Bruce
- Electrochemistry Communications, Vol. 5, Issue 2, p. 120-123
A hybrid three-dimensionally structured electrode for lithium-ion batteries via 3D printing
journal, April 2017
- Li, Jie; Leu, Ming C.; Panat, Rahul
- Materials & Design, Vol. 119
Effects of three-dimensional cathode microstructure on the performance of lithium-ion battery cathodes
journal, January 2013
- Wiedemann, Andreas H.; Goldin, Graham M.; Barnett, Scott A.
- Electrochimica Acta, Vol. 88
Three-dimensional particle-resolved models of Li-ion batteries to assist the evaluation of empirical parameters in one-dimensional models
journal, March 2012
- Goldin, Graham M.; Colclasure, Andrew M.; Wiedemann, Andreas H.
- Electrochimica Acta, Vol. 64
Overcharge Performance of 3,7-Bis(trifluoromethyl)- N -ethylphenothiazine at High Concentration in Lithium-Ion Batteries
journal, October 2015
- Kaur, Aman Preet; Elliott, Corrine F.; Ergun, Selin
- Journal of The Electrochemical Society, Vol. 163, Issue 2
A Pressure-Based Method for Unstructured Meshes
journal, March 1997
- Mathur, S. R.; Murthy, J. Y.
- Numerical Heat Transfer, Part B: Fundamentals, Vol. 31, Issue 2
Porous cathode optimization for lithium cells: Ionic and electronic conductivity, capacity, and selection of materials
journal, May 2010
- Chen, Y. -H.; Wang, C. -W.; Zhang, X.
- Journal of Power Sources, Vol. 195, Issue 9
Modelling electrode material utilization in the trench model 3D-microbattery by finite element analysis
journal, September 2010
- Zadin, Vahur; Kasemägi, Heiki; Aabloo, Alvo
- Journal of Power Sources, Vol. 195, Issue 18
Fabrication and properties of a carbon/polypyrrole three-dimensional microbattery
journal, April 2008
- Min, Hong-Seok; Park, Benjamin Y.; Taherabadi, Lili
- Journal of Power Sources, Vol. 178, Issue 2
Structural Optimization of 3D Porous Electrodes for High-Rate Performance Lithium Ion Batteries
journal, December 2014
- Ye, Jianchao; Baumgaertel, Andreas C.; Wang, Y. Morris
- ACS Nano, Vol. 9, Issue 2
Secondary-Phase Stochastics in Lithium-Ion Battery Electrodes
journal, January 2018
- Mistry, Aashutosh N.; Smith, Kandler; Mukherjee, Partha P.
- ACS Applied Materials & Interfaces, Vol. 10, Issue 7
Computational battery dynamics (CBD)—electrochemical/thermal coupled modeling and multi-scale modeling
journal, August 2002
- Wang, C. Y.; Srinivasan, Venkat
- Journal of Power Sources, Vol. 110, Issue 2
Novel architecture of composite electrode for optimization of lithium battery performance
journal, June 2006
- Guy, D.; Lestriez, B.; Bouchet, R.
- Journal of Power Sources, Vol. 157, Issue 1