Abstract
The microstructure of lithium-ion battery electrodes has a major influence on the performance and durability of lithium-ion batteries. In this paper, an overview of a general framework for the simulation of battery electrode microstructures is presented. A multistep approach is used for the generation of such particle-based materials. First, a ‘host lattice’ for the coarse structure of the material and the placement of particles is generated. Then, several application-specific rules, which, e.g., influence connectivity are implemented. Finally, the particles are simulated using Gaussian random fields on the sphere. To show the broad applicability of this approach, three different applications of the general framework are discussed, which allow to model the microstructure of anodes of energy and power cells as well as of cathodes of energy cells. Finally, the validation of such models as well as applications together with electrochemical transport simulation are presented.
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References
Bezrukov, A., Bargie, M., Stoyan, D.: Statistical analysis of simulated random packings of spheres. Particle Particle Syst. Charact. 19(2), 111–118 (2002)
Chen, C.F., Mukherjee, P.P.: Probing the morphological influence on solid electrolyte interphase and impedance response in intercalation electrodes. Phys. Chem. Chem. Phys. 17(15), 9812–9827 (2015)
Chiu, S.N., Stoyan, D., Kendall, W.S., Mecke, J.: Stochastic Geometry and Its Applications, 3rd edn. Wiley, Chichester (2013)
Cho, S., Chen, C.F., Mukherjee, P.P.: Influence of microstructure on impedance response in intercalation electrodes. J. Electrochem. Soc. 162(7), A1202–A1214 (2015)
Dunn, J.B., Gaines, L., Barnes, M., Wang, M., Sullivan, J.: Material and energy flows in the materials production, assembly, and end-of-life stages of the automotive lithium-ion battery life cycle. Technical report, Argonne National Laboratory (ANL) (2012)
Feinauer, J., Brereton, T., Spettl, A., Weber, M., Manke, I., Schmidt, V.: Stochastic 3D modeling of the microstructure of lithium-ion battery anodes via Gaussian random fields on the sphere. Comput. Mater. Sci. 109, 137–146 (2015)
Feinauer, J., Spettl, A., Manke, I., Strege, S., Kwade, A., Pott, A., Schmidt, V.: Structural characterization of particle systems using spherical harmonics. Mater. Charact. 106, 123–133 (2015)
Feinauer, J., Hein, S., Rave, S., Schmidt, S., Westhoff, D., Zausch, J., Iliev, O., Latz, A., Ohlberger, M., Schmidt, V.: MULTIBAT: unified workflow for fast electrochemical 3D simulations of lithium-ion cells combining virtual stochastic microstructures, electrochemical degradation models and model order reduction. J. Comput. Sci. (2018, in print)
Gaiselmann, G., Neumann, M., Holzer, L., Hocker, T., Prestat, M., Schmidt, V.: Stochastic 3D modeling of LSC cathodes based on structural segmentation of FIB-SEM images. Comput. Mater. Sci. 67, 48–62 (2013)
Gaiselmann, G., Thiedmann, R., Manke, I., Lehnert, W., Schmidt, V.: Stochastic 3D modeling of fiber-based materials. Comput. Mater. Sci. 59, 75–86 (2012)
Gaiselmann, G., Neumann, M., Holzer, L., Hocker, T., Prestat, M.R., Schmidt, V.: Stochastic 3D modeling of La\(_{0.6}\)Sr\(_{0.4}\)CoO\(_{3-\delta }\) cathodes based on structural segmentation of FIB-SEM images. Comput. Mater. Sci. 67, 48–62 (2013)
Gaiselmann, G., Neumann, M., Schmidt, V., Pecho, O., Hocker, T., Holzer, L.: Quantitative relationships between microstructure and effective transport properties based on virtual materials testing. AIChE J. 60(6), 1983–1999 (2014)
Graham, R.L., Hell, P.: On the history of the minimum spanning tree problem. Ann. Hist. Comput. 7(1), 43–57 (1985)
Hein, S., Feinauer, J., Westhoff, D., Manke, I., Schmidt, V., Latz, A.: Stochastic microstructure modeling and electrochemical simulation of lithium-ion cell anodes in 3D. J. Power Sour. 336, 161–171 (2016)
Kuchler, K., Westhoff, D., Feinauer, J., Mitsch, T., Manke, I., Schmidt, V.: Stochastic model of the 3D microstructure of Li-ion battery cathodes under various cyclical aging secenarios. Model. Simul. Mater. Sci. Eng. 26, 035005 (2018)
Latz, A., Zausch, J.: Thermodynamic consistent transport theory of Li-ion batteries. J. Power Sour. 196, 3296–3302 (2011)
Latz, A., Zausch, J.: Thermodynamic derivation of a Butler-Volmer model for intercalation in Li-ion batteries. Electrochimica Acta 110, 358–362 (2013)
Lautensack, C., Zuyev, S.: Random Laguerre tessellations. Adv. Appl. Probab. 40(3), 630–650 (2008)
Mościński, J., Bargieł, M., Rycerz, Z., Jacobs, P.: The force-biased algorithm for the irregular close packing of equal hard spheres. Mol. Simul. 3(4), 201–212 (1989)
Münch, B., Holzer, L.: Contradicting geometrical concepts in pore size analysis attained with electron microscopy and mercury intrusion. J. Am. Ceram. Soc. 91(12), 4059–4067 (2008)
Newman, J., Thomas, K., Hafezi, H., Wheeler, D.: Modeling of lithium-ion batteries. J. Power Sour. 119, 838–843 (2003)
Petrich, L., Westhoff, D., Feinauer, J., Finegan, D.P., Daemi, S.R., Shearing, P.R., Schmidt, V.: Crack detection in lithium-ion cells using machine learning. Comput. Mater. Sci. 136, 297–305 (2017)
Pfaffmann, L., Birkenmaier, C., Müller, M., Bauer, W., Mitsch, T., Feinauer, J., Scheiba, F., Hintennach, A., Schleid, T., Schmidt, V., Ehrenberg, H.: Investigation of the electrochemical active surface area and lithium diffusion in graphite anodes by a novel OsO4 staining method. J. Power Sourc. 307, 762–771 (2016)
Remmlinger, J., Tippmann, S., Buchholz, M., Dietmayer, K.: Low-temperature charging of lithium-ion cells Part II: model reduction and application. J. Power Sourc. 254, 268–276 (2014)
Stenzel, O., Koster, L., Thiedmann, R., Oosterhout, S., Janssen, R., Schmidt, V.: A new approach to model-based simulation of disordered polymer blend solar cells. Adv. Funct. Mater. 22, 1236–1244 (2012)
Stenzel, O., Pecho, O., Holzer, L., Neumann, M., Schmidt, V.: Predicting effective conductivities based on geometric microstructure characteristics. AIChE J. 62(5), 1834–1843 (2016)
Torquato, S.: Random Heterogeneous Materials: Microstructure and Macroscopic Properties. Springer, New York (2002)
Westhoff, D., Feinauer, J., Kuchler, K., Mitsch, T., Manke, I., Hein, S., Latz, A., Schmidt, V.: Parametric stochastic 3D model for the microstructure of anodes in lithium-ion power cells. Comput. Mater. Sci. 126, 453–467 (2017)
Westhoff, D., Finegan, D.P., Shearing, P.R., Schmidt, V.: Algorithmic structural segmentation of defective particle systems: a lithium-ion battery study. J. Microsc. 270, 71–82 (2018)
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Feinauer, J., Westhoff, D., Kuchler, K., Schmidt, V. (2018). 3D Microstructure Modeling and Simulation of Materials in Lithium-ion Battery Cells. In: Baum, M., Brenner, G., Grabowski, J., Hanschke, T., Hartmann, S., Schöbel, A. (eds) Simulation Science. SimScience 2017. Communications in Computer and Information Science, vol 889. Springer, Cham. https://doi.org/10.1007/978-3-319-96271-9_8
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