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. Journal of Power Sources 336 (2016), p. 161-171

Thermodynamically consistent transport theory is used to compare 3D images of real anode microstructures from lithium-ion batteries to virtual ones created by a parametric stochastic 3D microstructure model. Half-cell simulations with di erent applied currents show that for low currents the deviations between various electrochemical quantities like current density or overpotential are negligibly small. For larger currents small di erences become more pronounced. Qualitative and quantitative di erences of these features are discussed with respect to the microstructure and it is shown that the real and virtual structures behave similar during electrochemical simulations. Extensions of the stochastic microstructure model, which overcome small di erences in electrochemical behavior, are proposed. Keywords: 3D microstructure modeling, lithium-ion battery, thermodynamically consistent transport theory, virtual materials testing, model validation