Simulated annealing reconstruction of LiCoO2 cathode microstructure and prediction of its effective transport properties

Wu Wei; Jiang Fang-Ming; Zeng Jian-Bang

doi:10.7498/aps.63.048202

Abstract

Reconstruction and characterization of the porous composite electrode via experimental and numerical approaches is one of the most important ingredients of mesoscopic modeling. It is also the basis and prerequisite for bottom-to-up design and optimization of electrode microstructure. In the present work, a simulated annealing approach is employed to reconstruct the LiCoO2 cathode of a commercial Li-ion battery. Important statistical characteristic parameters of the real LiCoO2 cathode, such as porosity or component volume fraction, the real size distribution curve of LiCoO2 particles, which are taken from experimental data or extracted from the source materials used to fabricate the cathode, are used to regulate the reconstruction process. The reconstructed electrode evidently distinguishes the three individual phases: LiCoO2 as active material, pores or electrolyte, and additives. An extensive characterization is subsequently performed, which calculates some important structural and transport properties, including the geometrical connectivity of an individual phase, the specific surface area, etc. Particularly, a self-developed D3Q15 LB (lattice Boltzmann) model is utilized to calculate the effective thermal (or electric) conductivity and the effective species diffusivity in electrolyte (or solid) phase, and the tortuosity of an individual phase. The LB model predictions indicate that the effective transport coefficients are closely related to the micro-morphology in electrodes and the tortuosity values assessed by LBM are more reliable than those predicted by random walk simulation or the Bruggeman equation.

Keywords:

effective physical parameters /
mesoscopic modeling to lithium-ion battery /
simulated annealing approach /
lattice Boltzmann method

Authors and contacts

1.
Key Laboratory of Renewable Energy of Chinese Academy of Sciences, Laboratory of Advanced Energy Systems, Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou 510640, China;
2.
University of Chinese Academy of Sciences, Beijing 100049, China
Funds: Project supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 51206171) and the "100 Talents" Plan of Chinese Academy of Sciences (Grant No. FJ).

References

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[2]	Huang Z W, Hu S J, Hou X H, Zhao L Z, Ru Q, Li W S, Zhang Z W 2010 Chin. Phys. B 19 117101
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[19]	Wu W, Jiang F M 2013 Mater. Charact. 80 62
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[27]	Das P K, Li X G, Liu Z S 2010 Appl. Energy 87 2785
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[29]	Fuller T F, Doyle M, Newman J 1994 J. Electrochem. Soc. 141 1
[30]	Fan D, White R E 1991 J. Electrochem. Soc. 138 17
[31]	Patel K K, Paulser K M, Desilvestro J 2003 J. Power Sources 122 144
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[33]	Jiang F M, Sousa A C M 2006 Heat Mass Transfer 43 479
[34]	Shoshany Y, Prialnik D, Podolak M 2002 Icarus 157 219
[35]	Barta S, Dieska P 2002 Kovove Mater. 40 99
[36]	Wang M, Wang K, Pan N, Chen S 2007 Phys. Rev. E 75 036702
[37]	Xuan Y M, Zhao K, Li Q 2010 Heat Mass Transfer 46 1039
[38]	Joshi A S, Grew K N, Izzo J R, Peracchio A A, Chiu S W K 2010 J. Fuel Cell Sci. Technol. 7 011006
[39]	Torquato S 2002 Random Heterogeneous Materials: Microstructure and Macroscopic Properties (New York: Springer) p23
[40]	Zou Q, He X 1997 Phys. Fluids 9 1591
[41]	Wang J K, Wang M, Li Z X 2007 Int. J. Thermal Sci. 46 228
[42]	Ziegler D 1993 J. Stat. Phys. 71 1171
[43]	Hoshen J, Kopelman R 1976 Phys. Rev. B 14 3438
[44]	Kiyohara K, Sugino T, Asaka K 2010 J. Chem. Phys. 132 144705
[45]	Thorat V, Stephenson D E, Zacharias N A, Zaghib K, Harb J N, Wheeler D R 2009 J. Power Sources 188 592
[46]	Promentilla M A B, Sugiyama T, Hitomi T, Takeda N 2009 Cement Concrete Res. 39 548

Cited By

[1]	Xin X G, Shen J Q, Shi S Q 2012 Chin. Phys. B 21 128202
[2]	Huang Z W, Hu S J, Hou X H, Zhao L Z, Ru Q, Li W S, Zhang Z W 2010 Chin. Phys. B 19 117101
[3]	Chen X C, Song Q, L H 2011 Marine Electr. Electron. Engineer. 31 1 (in Chinese) [陈新传, 宋强, 吕昊 2011 船电技术 31 1]
[4]	Chen Y C, Xie K, Pan Y, Zheng C M, Wang H L 2011 Chin. Phys. B 20 028201
[5]	Wang C W, Sastry A M 2007 J. Electrochem. Soc. 154 A1035
[6]	Du W B, Gupta A, Zhang X C, Sastry A M, Wei S Y 2010 Int. J. Heat Mass Transfer 53 3552
[7]	Gupta A, Seo J H, Zhang X C, Du W B, Sastry A M, Wei S Y 2011 J. Electrochem. Soc. 158 A487
[8]	Spanne P, Thovert J F, Jacquin C J 1994 Phys. Rev. Lett. 73 2001
[9]	Yoshizawa N, Tanaike O, Hatori H 2006 Carbon 44 2558
[10]	Groeber M A, Haley B K, Uchic M D 2006 Mater. Cha ract. 57 259
[11]	Shearing P R, Golbert J, Chater R 2009 J. Chem. Eng. Sci. 64 3928
[12]	Xu B, Wang S L, Li L Q, Li S J 2012 Acta Phys. Sin. 61 090201 (in Chinese) [徐波, 王树林, 李来强, 李生娟 2012 61 090201]
[13]	Li J, Yang C Z, Zhang X G, Zhang J, Xia B J 2009 Acta Phys. Sin. 58 6573 (in Chinese) [李佳, 杨传铮, 张熙贵, 张建, 夏保佳 2009 58 6573]
[14]	Qin P, Lou Y W, Yang C Z, Xia B J 2006 Acta Phys. Sin. 55 1325 (in Chinese) [钦佩, 娄豫皖, 杨传铮, 夏保佳 2006 55 1325]
[15]	Quiblier J 1984 J. Colloid Interface Sci. 98 84
[16]	Yeong C L Y, Torquato S 1998 Phys. Rev. E 57 495
[17]	Kim S H, Pitsch H. 2009 J. Electrochem. Soc. 156 B673
[18]	Čapek P, Hejtmánek V, Brabec L, Zikánová A, Kočiřík M 2008 Transport in Porous Media 76 179
[19]	Wu W, Jiang F M 2013 Mater. Charact. 80 62
[20]	Bakke S, Oren P E 1997 J. SPE 2 136
[21]	Stephenson D E, Walker B C, Skelton C B, Gorzkowski E P, Rowenhorst D J, Wheeler D R 2011 J. Electrochem. Soc. 158 A781
[22]	Wu W, Jiang F M, Chen Z, Wang Y, Zhao F G, Zeng Y Q 2013 J. Inorg. Mater. 28 1243 (in Chinese) [吴伟, 蒋方明, 陈治, 汪颖, 赵丰刚, 曾毓群 2013 无机材料学报 28 1243]
[23]	Zhang T 2009 Ph. D. Dissertation ( Hefei: University of Science and Technology of China) (in Chinese) [张挺 2009 博士学位论文 (合肥: 中国科学技术大学)]
[24]	Carson J K S, Lovatt J, Tanner D J, Cleland A C 2006 J. Food. Eng. 75 297
[25]	Wang J F, Carson J K, North M F, Cleland A C 2006 Int. J. Heat Mass Transfer 49 3075
[26]	Doyle M, Newman J, Fuller T F 1993 J. Electrochem. Soc. 140 1526
[27]	Das P K, Li X G, Liu Z S 2010 Appl. Energy 87 2785
[28]	Doyle M, Newman J, Gozdz A S, Schmutz C N, Tarascon J M 1996 J. Electrochem. Soc. 143 1890
[29]	Fuller T F, Doyle M, Newman J 1994 J. Electrochem. Soc. 141 1
[30]	Fan D, White R E 1991 J. Electrochem. Soc. 138 17
[31]	Patel K K, Paulser K M, Desilvestro J 2003 J. Power Sources 122 144
[32]	Thovert J F, Wary F, Adler P M 1990 J. Appl. Phys. 68 3872
[33]	Jiang F M, Sousa A C M 2006 Heat Mass Transfer 43 479
[34]	Shoshany Y, Prialnik D, Podolak M 2002 Icarus 157 219
[35]	Barta S, Dieska P 2002 Kovove Mater. 40 99
[36]	Wang M, Wang K, Pan N, Chen S 2007 Phys. Rev. E 75 036702
[37]	Xuan Y M, Zhao K, Li Q 2010 Heat Mass Transfer 46 1039
[38]	Joshi A S, Grew K N, Izzo J R, Peracchio A A, Chiu S W K 2010 J. Fuel Cell Sci. Technol. 7 011006
[39]	Torquato S 2002 Random Heterogeneous Materials: Microstructure and Macroscopic Properties (New York: Springer) p23
[40]	Zou Q, He X 1997 Phys. Fluids 9 1591
[41]	Wang J K, Wang M, Li Z X 2007 Int. J. Thermal Sci. 46 228
[42]	Ziegler D 1993 J. Stat. Phys. 71 1171
[43]	Hoshen J, Kopelman R 1976 Phys. Rev. B 14 3438
[44]	Kiyohara K, Sugino T, Asaka K 2010 J. Chem. Phys. 132 144705
[45]	Thorat V, Stephenson D E, Zacharias N A, Zaghib K, Harb J N, Wheeler D R 2009 J. Power Sources 188 592
[46]	Promentilla M A B, Sugiyama T, Hitomi T, Takeda N 2009 Cement Concrete Res. 39 548

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Vol. 63, Issue 4 - 2014-02-20

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