Stochastic microstructure modeling and electrochemical simulation of lithium-ion cell anodes in 3D

Abstract 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 in 3D with spatially resolved microstructures at different 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 differences become more pronounced. Qualitative and quantitative differences 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 differences in electrochemical behavior, are proposed.

[1]  Jochen Zausch,et al.  Thermodynamic consistent transport theory of Li-ion batteries , 2011 .

[2]  J. Tarascon,et al.  Comparison of Modeling Predictions with Experimental Data from Plastic Lithium Ion Cells , 1996 .

[3]  Rajeswari Chandrasekaran,et al.  Analysis of the Lithium-Ion Insertion Silicon Composite Electrode/Separator/Lithium Foil Cell , 2011 .

[4]  V. Schmidt,et al.  Quantitative relationships between microstructure and effective transport properties based on virtual materials testing , 2014 .

[5]  Emilie Bekaert,et al.  Review—Post-Mortem Analysis of Aged Lithium-Ion Batteries: Disassembly Methodology and Physico-Chemical Analysis Techniques , 2016 .

[6]  M. Doyle,et al.  The Impedance Response of a Porous Electrode Composed of Intercalation Particles , 2000 .

[7]  Ann Marie Sastry,et al.  Micro-Scale Modeling of Li-Ion Batteries: Parameterization and Validation , 2012 .

[8]  Jochen Zausch,et al.  Thermodynamic derivation of a Butler-Volmer model for intercalation in Li-ion batteries , 2013 .

[9]  Zhiyu Wang,et al.  Metal Oxide Hollow Nanostructures for Lithium‐ion Batteries , 2012, Advances in Materials.

[10]  Andreas Stein,et al.  Porous Electrode Materials for Lithium‐Ion Batteries – How to Prepare Them and What Makes Them Special , 2012 .

[11]  P. Heitjans,et al.  Lithium motion in the anode material LiC 6 as seen via time-domain 7 Li NMR , 2013 .

[12]  Xiangyun Song,et al.  Calendering effects on the physical and electrochemical properties of Li[Ni1/3Mn1/3Co1/3]O2 cathode , 2012 .

[13]  Volker Schmidt,et al.  Stochastic simulation model for the 3D morphology of composite materials in Li–ion batteries , 2011 .

[14]  M. Wohlfahrt‐Mehrens,et al.  Ageing mechanisms in lithium-ion batteries , 2005 .

[15]  J. Banhart,et al.  Investigation of failure mechanisms in silicon based half cells during the first cycle by micro X-ray tomography and radiography , 2016 .

[16]  Lars Ole Valøen,et al.  Transport Properties of LiPF6-Based Li-Ion Battery Electrolytes , 2005 .

[17]  Dong Zhou,et al.  In Situ Radiographic Investigation of (De)Lithiation Mechanisms in a Tin-Electrode Lithium-Ion Battery. , 2016, ChemSusChem.

[18]  Dirk P. Kroese,et al.  Graph-based simulated annealing: a hybrid approach to stochastic modeling of complex microstructures , 2013 .

[19]  M. Doyle,et al.  Simulation and Optimization of the Dual Lithium Ion Insertion Cell , 1994 .

[20]  Volker Schmidt,et al.  Stochastic modeling and predictive simulations for the microstructure of organic semiconductor films processed with different spin coating velocities , 2015 .

[21]  I. Manke,et al.  Preparation and Characterization of Li-Ion Graphite Anodes Using Synchrotron Tomography , 2014, Materials.

[22]  Volker Schmidt,et al.  Stochastic 3D modeling of the microstructure of lithium-ion battery anodes via Gaussian random fields on the sphere , 2015 .

[23]  S. Papson,et al.  “Model” , 1981 .

[24]  A. Manthiram,et al.  Influence of microstructure on the electrochemical performance of LiMn2−y−zLiyNizO4 spinel cathodes in rechargeable lithium batteries , 2004 .

[25]  I. Manke,et al.  3D microstructure modeling of compressed fiber-based materials , 2014 .

[26]  H. Sinn,et al.  Photon energy dependence of graphitization threshold for diamond irradiated with intense XUV FEL pulse , 2013 .

[27]  Mohammadhosein Safari,et al.  Modeling of a Commercial Graphite/LiFePO4 Cell , 2011 .

[28]  Paul V. Braun,et al.  Three-dimensional bicontinuous ultrafast-charge and -discharge bulk battery electrodes. , 2011, Nature nanotechnology.

[29]  J. Newman,et al.  Porous‐electrode theory with battery applications , 1975 .

[30]  J. Rogers,et al.  Arrays of sealed silicon nanotubes as anodes for lithium ion batteries. , 2010, Nano letters.

[31]  J. Jensen,et al.  Advanced batteries , 1978, Nature.

[32]  Jochen Zausch,et al.  Multiscale modeling of lithium ion batteries: thermal aspects , 2015, Beilstein journal of nanotechnology.

[33]  G. G. Stokes.  "J." , 1890, The New Yale Book of Quotations.

[34]  J. Salminen,et al.  Lithium ion battery production , 2012 .

[35]  M. Morgan.  Electrical conduction in amorphous carbon films , 1971 .