Computational Modeling of Heterogeneity of Stress, Charge, and Cyclic Damage in Composite Electrodes of Li-Ion Batteries

Liu, Pengfei; Xu, Rong; Liu, Yijin; Lin, Feng; Zhao, Kejie

doi:10.1149/1945-7111/ab78fa

Computational Modeling of Heterogeneity of Stress, Charge, and Cyclic Damage in Composite Electrodes of Li-Ion Batteries

Journal Article · Thu Mar 05 04:00:00 EST 2020 · Journal of the Electrochemical Society (Online)

DOI:https://doi.org/10.1149/1945-7111/ab78fa· OSTI ID:1638245

Liu, Pengfei ^[1]; Xu, Rong ^[2]; Liu, Yijin ^[3]; ^[4]; ^[2]

Xi'an Jiaotong Univ., Shaanxi (China); Purdue Univ., West Lafayette, IN (United States)
Purdue Univ., West Lafayette, IN (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)

Charge heterogeneity is a prevalent feature in many electrochemical systems. In a commercial cathode of Li-ion batteries, the composite is hierarchically structured across multiple length scales including the sub-micron single-crystal primary-particle domains up to the macroscopic particle ensembles. The redox kinetics of charge transfer and mass transport strongly couples with mechanical stresses. This interplay catalyzes substantial heterogeneity in the charge (re)distribution, stresses, and mechanical damage in the composite electrode during charging and discharging. We assess the heterogeneous electrochemistry and mechanics in a LiNi_xMn_yCo_zO₂ (NMC) cathode using a fully coupled electro-chemo-mechanics model at the cell level. A microstructure-resolved model is constructed based on the synchrotron X-ray tomography data. We calculate the stress field in the composite and then quantitatively evaluate the kinetics of surface charge transfer and Li transport biased by mechanical stresses. We further model the cyclic behavior of the cell. The repetitive deformation of the active particles and the weakening of the interfacial strength cause gradual increase of the interfacial debonding. The mechanical damage impedes electron transfer, incurs more charge heterogeneity, and results in the capacity degradation in batteries over cycles.

View Accepted Manuscript (DOE)

Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1638245

Journal Information:: Journal of the Electrochemical Society (Online), Journal Name: Journal of the Electrochemical Society (Online) Journal Issue: 4 Vol. 167; ISSN 1945-7111

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

References (62)

High‐Voltage Charging‐Induced Strain, Heterogeneity, and Micro‐Cracks in Secondary Particles of a Nickel‐Rich Layered Cathode Material Mao, Yuwei; Wang, Xuelong; Xia, Sihao Advanced Functional Materials, Vol. 29, Issue 18 https://doi.org/10.1002/adfm.201900247	journal	March 2019
First-Principles Calculations of Lithium-Ion Migration at a Coherent Grain Boundary in a Cathode Material, LiCoO ₂ Moriwake, Hiroki; Kuwabara, Akihide; Fisher, Craig A. J. Advanced Materials, Vol. 25, Issue 4 https://doi.org/10.1002/adma.201202805	journal	November 2012
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 Gent, William E.; Li, Yiyang; Ahn, Sungjin Advanced Materials, Vol. 28, Issue 31 https://doi.org/10.1002/adma.201601273	journal	May 2016
Optimized Temperature Effect of Li-Ion Diffusion with Layer Distance in Li(Ni _x Mn _y Co _z )O ₂ Cathode Materials for High Performance Li-Ion Battery Cui, Suihan; Wei, Yi; Liu, Tongchao Advanced Energy Materials, Vol. 6, Issue 4 https://doi.org/10.1002/aenm.201501309	journal	December 2015
Multiscale Morphological and Electrical Characterization of Charge Transport Limitations to the Power Performance of Positive Electrode Blends for Lithium-Ion Batteries Besnard, Nicolas; Etiemble, Aurélien; Douillard, Thierry Advanced Energy Materials, Vol. 7, Issue 8 https://doi.org/10.1002/aenm.201602239	journal	December 2016
Quantification of Heterogeneous Degradation in Li‐Ion Batteries Yang, Yang; Xu, Rong; Zhang, Kai Advanced Energy Materials, Vol. 9, Issue 25 https://doi.org/10.1002/aenm.201900674	journal	May 2019
Computational and Experimental Observation of Li-Ion Concentration Distribution and Diffusion-Induced Stress in Porous Battery Electrodes Ji, Liang; Guo, Zhansheng; Wu, Yajun Energy Technology, Vol. 5, Issue 9 https://doi.org/10.1002/ente.201700075	journal	May 2017
Stress generation and fracture in lithium insertion materials Christensen, John; Newman, John Journal of Solid State Electrochemistry, Vol. 10, Issue 5 https://doi.org/10.1007/s10008-006-0095-1	journal	March 2006
Disintegration of Meatball Electrodes for LiNi x Mn y Co z O2 Cathode Materials Xu, R.; de Vasconcelos, L. S.; Shi, J. Experimental Mechanics, Vol. 58, Issue 4 https://doi.org/10.1007/s11340-017-0292-0	journal	May 2017
GITT studies on oxide cathode LiNi1/3Co1/3Mn1/3O2 synthesized by citric acid assisted high-energy ball milling Zheng, Weidong; Shui, Miao; Shu, Jie Bulletin of Materials Science, Vol. 36, Issue 3 https://doi.org/10.1007/s12034-013-0480-1	journal	June 2013
A linear theory of thermochemical equilibrium of solids under stress Larché, F.; Cahn, J. W. Acta Metallurgica, Vol. 21, Issue 8 https://doi.org/10.1016/0001-6160(73)90021-7	journal	August 1973
A nonlinear theory of thermochemical equilibrium of solids under stress Larché, Francis; Cahn, John W. Acta Metallurgica, Vol. 26, Issue 1 https://doi.org/10.1016/0001-6160(78)90201-8	journal	January 1978
Electrochemical analysis for cycle performance and capacity fading of a lithium-ion battery cycled at elevated temperature Shim, J. Journal of Power Sources, Vol. 112, Issue 1 https://doi.org/10.1016/S0378-7753(02)00363-4	journal	October 2002
Capacity fade study of lithium-ion batteries cycled at high discharge rates Ning, Gang; Haran, Bala; Popov, Branko N. Journal of Power Sources, Vol. 117, Issue 1-2 https://doi.org/10.1016/S0378-7753(03)00029-6	journal	May 2003
Trap effects on vacancy defect of C3N as anode material in Li-ion battery Guo, Gen-Cai; Wang, Ru-Zhi; Ming, Bang-Ming Applied Surface Science, Vol. 475 https://doi.org/10.1016/j.apsusc.2018.12.275	journal	May 2019
3D Isogeometric Analysis of intercalation-induced stresses in Li-ion battery electrode particles Stein, P.; Xu, B. Computer Methods in Applied Mechanics and Engineering, Vol. 268 https://doi.org/10.1016/j.cma.2013.09.011	journal	January 2014
Isogeometric analysis of mechanically coupled Cahn–Hilliard phase segregation in hyperelastic electrodes of Li-ion batteries Zhao, Ying; Stein, Peter; Xu, Bai-Xiang Computer Methods in Applied Mechanics and Engineering, Vol. 297 https://doi.org/10.1016/j.cma.2015.09.008	journal	December 2015
Phase-field study of electrochemical reactions at exterior and interior interfaces in Li-ion battery electrode particles Zhao, Ying; Xu, Bai-Xiang; Stein, Peter Computer Methods in Applied Mechanics and Engineering, Vol. 312 https://doi.org/10.1016/j.cma.2016.04.033	journal	December 2016
On the origin and application of the Bruggeman correlation for analysing transport phenomena in electrochemical systems Tjaden, Bernhard; Cooper, Samuel J.; Brett, Daniel JL Current Opinion in Chemical Engineering, Vol. 12 https://doi.org/10.1016/j.coche.2016.02.006	journal	May 2016
Modeling the impedance versus voltage characteristics of LiNi0.8Co0.15Al0.05O2 Abraham, D. P.; Kawauchi, S.; Dees, D. W. Electrochimica Acta, Vol. 53, Issue 5 https://doi.org/10.1016/j.electacta.2007.09.018	journal	January 2008
Cycling effects on surface morphology, nanomechanical and interfacial reliability of LiMn2O4 cathode in thin film lithium ion batteries Zhu, Jing; Zeng, Kaiyang; Lu, Li Electrochimica Acta, Vol. 68 https://doi.org/10.1016/j.electacta.2012.02.032	journal	April 2012
Three-dimensional electrochemical Li-ion battery modelling featuring a focused ion-beam/scanning electron microscopy based three-phase reconstruction of a LiCoO2 cathode Hutzenlaub, T.; Thiele, S.; Paust, N. Electrochimica Acta, Vol. 115 https://doi.org/10.1016/j.electacta.2013.10.103	journal	January 2014
Mechanical and Electrochemical Response of a LiCoO2 Cathode using Reconstructed Microstructures Mendoza, Hector; Roberts, Scott A.; Brunini, Victor E. Electrochimica Acta, Vol. 190 https://doi.org/10.1016/j.electacta.2015.12.224	journal	February 2016
Three-Dimensional Finite Element Study on Li Diffusion Induced Stress in FIB-SEM Reconstructed LiCoO2 Half Cell Wu, Linmin; Wen, Youhai; Zhang, Jing Electrochimica Acta, Vol. 222 https://doi.org/10.1016/j.electacta.2016.11.042	journal	December 2016
Reaction-diffusion-stress coupling model for Li-ion batteries: The role of surface effects on electrochemical performance Lu, Yongjun; Zhang, Panlong; Wang, Fenghui Electrochimica Acta, Vol. 274 https://doi.org/10.1016/j.electacta.2018.04.105	journal	June 2018
Mechanical interactions regulated kinetics and morphology of composite electrodes in Li-ion batteries Xu, Rong; Zhao, Kejie Extreme Mechanics Letters, Vol. 8 https://doi.org/10.1016/j.eml.2015.10.004	journal	September 2016
Grid indentation analysis of mechanical properties of composite electrodes in Li-ion batteries Vasconcelos, Luize Scalco de; Xu, Rong; Li, Jianlin Extreme Mechanics Letters, Vol. 9 https://doi.org/10.1016/j.eml.2016.03.002	journal	December 2016
The mechanics of large-volume-change transformations in high-capacity battery materials McDowell, Matthew T.; Xia, Shuman; Zhu, Ting Extreme Mechanics Letters, Vol. 9 https://doi.org/10.1016/j.eml.2016.03.004	journal	December 2016
Inelastic shape changes of silicon particles and stress evolution at binder/particle interface in a composite electrode during lithiation/delithiation cycling Wang, Hailong; Nadimpalli, Siva P. V.; Shenoy, Vivek B. Extreme Mechanics Letters, Vol. 9 https://doi.org/10.1016/j.eml.2016.03.020	journal	December 2016
Understanding the role of mechanics in energy materials: A perspective Zhao, Kejie; Cui, Yi Extreme Mechanics Letters, Vol. 9 https://doi.org/10.1016/j.eml.2016.10.003	journal	December 2016
Heterogeneous damage in Li-ion batteries: Experimental analysis and theoretical modeling Xu, Rong; Yang, Yang; Yin, Fei Journal of the Mechanics and Physics of Solids, Vol. 129 https://doi.org/10.1016/j.jmps.2019.05.003	journal	August 2019
Ageing mechanisms in lithium-ion batteries Vetter, J.; Novák, P.; Wagner, M. R. Journal of Power Sources, Vol. 147, Issue 1-2 https://doi.org/10.1016/j.jpowsour.2005.01.006	journal	September 2005
Solid-state diffusion limitations on pulse operation of a lithium ion cell for hybrid electric vehicles Smith, Kandler; Wang, Chao-Yang Journal of Power Sources, Vol. 161, Issue 1 https://doi.org/10.1016/j.jpowsour.2006.03.050	journal	October 2006
Evolution of stress within a spherical insertion electrode particle under potentiostatic and galvanostatic operation Cheng, Yang-Tse; Verbrugge, Mark W. Journal of Power Sources, Vol. 190, Issue 2, p. 453-460 https://doi.org/10.1016/j.jpowsour.2009.01.021	journal	May 2009
Modeling, validation and analysis of mechanical stress generation and dimension changes of a pouch type high power Li-ion battery Fu, Rujian; Xiao, Meng; Choe, Song-Yul Journal of Power Sources, Vol. 224, p. 211-224 https://doi.org/10.1016/j.jpowsour.2012.09.096	journal	February 2013
Effects of surface tension and electrochemical reactions in Li-ion battery electrode nanoparticles Stein, Peter; Zhao, Ying; Xu, Bai-Xiang Journal of Power Sources, Vol. 332 https://doi.org/10.1016/j.jpowsour.2016.09.085	journal	November 2016
Three-dimensional finite element study on stress generation in synchrotron X-ray tomography reconstructed nickel-manganese-cobalt based half cell Wu, Linmin; Xiao, Xianghui; Wen, Youhai Journal of Power Sources, Vol. 336 https://doi.org/10.1016/j.jpowsour.2016.10.052	journal	December 2016
Deformation and stress in electrode materials for Li-ion batteries Mukhopadhyay, Amartya; Sheldon, Brian W. Progress in Materials Science, Vol. 63 https://doi.org/10.1016/j.pmatsci.2014.02.001	journal	June 2014
Electrochemomechanical degradation of high-capacity battery electrode materials Zhang, Sulin; Zhao, Kejie; Zhu, Ting Progress in Materials Science, Vol. 89 https://doi.org/10.1016/j.pmatsci.2017.04.014	journal	August 2017
Mesoscale Battery Science: The Behavior of Electrode Particles Caught on a Multispectral X-ray Camera Wei, Chenxi; Xia, Sihao; Huang, Hai Accounts of Chemical Research, Vol. 51, Issue 10 https://doi.org/10.1021/acs.accounts.8b00123	journal	June 2018
Capacity Fading of Ni-Rich Li[Ni _x Co _y Mn _{1– x – y} ]O ₂ (0.6 ≤ x ≤ 0.95) Cathodes for High-Energy-Density Lithium-Ion Batteries: Bulk or Surface Degradation? Ryu, Hoon-Hee; Park, Kang-Joon; Yoon, Chong S. Chemistry of Materials, Vol. 30, Issue 3 https://doi.org/10.1021/acs.chemmater.7b05269	journal	January 2018
Defects Mediated Corrosion in Graphene Coating Layer Lei, Jincheng; Hu, Yaowu; Liu, Zishun ACS Applied Materials & Interfaces, Vol. 9, Issue 13 https://doi.org/10.1021/acsami.7b01539	journal	March 2017
Quantification and modeling of mechanical degradation in lithium-ion batteries based on nanoscale imaging Müller, Simon; Pietsch, Patrick; Brandt, Ben-Elias Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04477-1	journal	June 2018
Defects and lithium migration in Li2CuO2 Kordatos, Apostolos; Kuganathan, Navaratnarajah; Kelaidis, Nikolaos Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-25239-5	journal	April 2018
Generation and Distribution of Dislocations by Solute Diffusion Prussin, S. Journal of Applied Physics, Vol. 32, Issue 10 https://doi.org/10.1063/1.1728256	journal	October 1961
Stress fields in hollow core–shell spherical electrodes of lithium ion batteries Liu, Yingjie; Lv, Pengyu; Ma, Jun Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 470, Issue 2172 https://doi.org/10.1098/rspa.2014.0299	journal	December 2014
Visualization and Quantification of Electrochemical and Mechanical Degradation in Li Ion Batteries Ebner, M.; Marone, F.; Stampanoni, M. Science, Vol. 342, Issue 6159 https://doi.org/10.1126/science.1241882	journal	October 2013
Issues and challenges facing rechargeable lithium batteries Tarascon, J. -M.; Armand, M. Materials for Sustainable Energy https://doi.org/10.1142/9789814317665_0024	book	October 2010
Modeling Lithium Intercalation in a Porous Carbon Electrode Botte, Gerardine G.; White, Ralph E. Journal of The Electrochemical Society, Vol. 148, Issue 1 https://doi.org/10.1149/1.1344517	journal	January 2001
Microstructural Modeling and Design of Rechargeable Lithium-Ion Batteries Garcı́a, R. Edwin; Chiang, Yet-Ming; Craig Carter, W. Journal of The Electrochemical Society, Vol. 152, Issue 1 https://doi.org/10.1149/1.1836132	journal	January 2005
Modeling Lithium Intercalation of Single-Fiber Carbon Microelectrodes Verbrugge, Mark W. Journal of The Electrochemical Society, Vol. 143, Issue 2 https://doi.org/10.1149/1.1836486	journal	January 1996
The Impact of Elastic Deformation on Deposition Kinetics at Lithium/Polymer Interfaces Monroe, Charles; Newman, John Journal of The Electrochemical Society, Vol. 152, Issue 2 https://doi.org/10.1149/1.1850854	journal	January 2005
Transport Properties of LiPF[sub 6]-Based Li-Ion Battery Electrolytes Valo̸en, Lars Ole; Reimers, Jan N. Journal of The Electrochemical Society, Vol. 152, Issue 5 https://doi.org/10.1149/1.1872737	journal	January 2005
Modeling of Galvanostatic Charge and Discharge of the Lithium/Polymer/Insertion Cell Doyle, Marc Journal of The Electrochemical Society, Vol. 140, Issue 6 https://doi.org/10.1149/1.2221597	journal	January 1993
Impedance as a Tool for Investigating Aging in Lithium-Ion Porous Electrodes Brown, Shelley; Mellgren, Niklas; Vynnycky, Michael Journal of The Electrochemical Society, Vol. 155, Issue 4 https://doi.org/10.1149/1.2832654	journal	January 2008
Theoretical Analysis of Stresses in a Lithium Ion Cell Renganathan, Sindhuja; Sikha, Godfrey; Santhanagopalan, Shriram Journal of The Electrochemical Society, Vol. 157, Issue 2 https://doi.org/10.1149/1.3261809	journal	January 2010
Effect of Misfit Dislocation on Li Diffusion and Stress in a Phase Transforming Spherical Electrode Chen, Bingbing; Zhou, Jianqiu; Zhu, Jianwei Journal of The Electrochemical Society, Vol. 162, Issue 8 https://doi.org/10.1149/2.0061508jes	journal	January 2015
Effect of Compressive Stress on Electrochemical Performance of Silicon Anodes Piper, Daniela Molina; Yersak, Thomas A.; Lee, Se-Hee Journal of The Electrochemical Society, Vol. 160, Issue 1 https://doi.org/10.1149/2.064301jes	journal	November 2012
Particle Size Polydispersity in Li-Ion Batteries Chung, Ding-Wen; Shearing, Paul R.; Brandon, Nigel P. Journal of The Electrochemical Society, Vol. 161, Issue 3 https://doi.org/10.1149/2.097403jes	journal	December 2013
Mechanical and Structural Degradation of LiNi _x Mn _y Co _z O ₂ Cathode in Li-Ion Batteries: An Experimental Study Xu, Rong; Sun, Hong; de Vasconcelos, Luize Scalco Journal of The Electrochemical Society, Vol. 164, Issue 13 https://doi.org/10.1149/2.1751713jes	journal	January 2017
Computational analysis of chemomechanical behaviors of composite electrodes in Li-ion batteries Xu, Rong; Scalco de Vasconcelos, Luize; Zhao, Kejie Journal of Materials Research, Vol. 31, Issue 18 https://doi.org/10.1557/jmr.2016.302	journal	August 2016
Materials Challenges Facing Electrical Energy Storage Whittingham, M. Stanley MRS Bulletin, Vol. 33, Issue 4 https://doi.org/10.1557/mrs2008.82	journal	April 2008

Figures / Tables (13)

Similar Records

Heterogeneous damage in Li-ion batteries: Experimental analysis and theoretical modeling

Journal Article · Sat May 11 00:00:00 EDT 2019 · Journal of the Mechanics and Physics of Solids · OSTI ID:1546791

Electrochemical-mechanical coupling failure mechanism of composite cathode in all-solid-state batteries

Journal Article · Thu Jun 01 00:00:00 EDT 2023 · Energy Storage Materials · OSTI ID:2222698

Disintegration of Meatball Electrodes for LiNi _x Mn _y Co _z O₂ Cathode Materials

Journal Article · Fri May 12 00:00:00 EDT 2017 · Experimental Mechanics · OSTI ID:1424455

Related Subjects

25 ENERGY STORAGE

Computational Modeling of Heterogeneity of Stress, Charge, and Cyclic Damage in Composite Electrodes of Li-Ion Batteries

Citation Formats

References (62)

Figures / Tables (13)

Similar Records

Related Subjects