Research Papers: Computational Modeling of Polymer-Matrix Composites at Different Length Scales

Numerical Study of Composite Electrode's Particle Size Effect on the Electrochemical and Heat Generation of a Li-Ion Battery

[+] Author and Article Information
A. H. N. Shirazi

Institute of Structural Mechanics,
Bauhaus-Universität Weimar,
Marienstr. 15,
Weimar 99423, Germany
e-mail: ali.hn.s@outlook.com

M. R. Azadi Kakavand

Institute of Structural Mechanics,
Bauhaus-Universität Weimar,
Marienstr. 15,
Weimar 99423, Germany
e-mail: mohammadreza.azadi86@gmail.com

T. Rabczuk

Institute of Structural Mechanics,
Bauhaus-Universität Weimar,
Marienstr. 15,
Weimar 99423, Germany
e-mail: timon.rabczuk@uni-weimar.de

1Corresponding author.

Manuscript received October 1, 2015; final manuscript received October 30, 2015; published online April 13, 2016. Assoc. Editor: Abraham Quan Wang.

J. Nanotechnol. Eng. Med 6(4), 041003 (Apr 13, 2016) (8 pages) Paper No: NANO-15-1084; doi: 10.1115/1.4032012 History: Received October 01, 2015; Revised October 30, 2015

Rechargeable lithium-ion batteries (LIBs) are now playing crucial roles in power supply and energy storage systems. Among all types of rechargeable batteries available nowadays, LIBs are one of the most important ways to store energy because of their high energy density, high operating voltage, and low rate of self-discharge. Nonetheless, the performance of LIBs could be improved by different design parameters, such as the size of solid particles in the battery composite electrodes. Therefore, this study aims to investigate the effect of the composite electrode particles size on the electrochemical and heat generation of an LIB. A Newman's electrochemical pseudo two-dimenisonal model was used to model the LIB cell. Reversible heat produced through electrochemical reactions was calculated as well as irreversible heat originating from internal resistances in the battery cell. Our results show that smaller sizes of electrode solid particles improve the thermal characteristics of the battery, especially in higher charge and discharge currents (C-rate). Furthermore, as the solid particle sizes decrease, the battery capacity increases for various C-rates in charge and discharge cycles.

Copyright © 2016 by ASME
Your Session has timed out. Please sign back in to continue.


Scrosati, B. , and Garche, J. , 2010, “ Lithium Batteries: Status, Prospects and Future,” J. Power Sources, 195(9), pp. 2419–2430. [CrossRef]
Hoffert, M. I. , Caldeira, K. , Benford, G. , Criswell, D. R. , Green, C. , Herzog, H. , Jain, A. K. , Kheshgi, H. S. , Lackner, K. S. , Lewis, J. S. , Lightfoot, H. D. , Manheimer, W. , Mankins, J. C. , Mauel, M. E. , John Perkins, L. , Schlesinger, M. E. , Volk, T. , and Wigley, T. M. L. , 2002, “ Advanced Technology Paths to Global Climate Stability: Energy for a Greenhouse Planet,” Science, 298(5595), pp. 981–987. [CrossRef] [PubMed]
Divy, K. C. , and Østergaard, J. , 2009, “ Battery Energy Storage Technology for Power Systems—An Overview,” Electr. Power Syst. Res., 79(4), pp. 511–520. [CrossRef]
Park, M. , Zhang, X. , Chung, M. , Less, G. B. , and Sastry, A. M. , 2010, “ A Review of Conduction Phenomena in Li-Ion Batteries,” J. Power Source, 195(24), pp. 7904–7924. [CrossRef]
Goodenough, J. B. , and Kim, Y. , 2010, “ Challenges for Rechargeable Li Batteries,” Chem. Mater., 22(3), pp. 587–603. [CrossRef]
Song, M. K. , Park, S. , Alamgir, F. M. , Cho, J. , and Liu, M. , 2011, “ Nanostructured Electrodes for Lithium-Ion and Lithium-Air Batteries: The Latest Developments, Challenges, and Perspectives,” Mater. Sci. Eng., 72(11), pp. 203–252. [CrossRef]
Bruce, P. G. , Scrosati, B. , and Tarascon, J. M. , 2008, “ Nanomaterials for Rechargeable Lithium Batteries,” Angew. Chem. Int. Ed., 47(16), pp. 2930–2946. [CrossRef]
Lee, J.-S. , Kim, S. T. , Cao, R. , Choi, N.-S. , Liu, M. , Lee, K. T. , and Cho, J. , 2011, “ Metal–Air Batteries With High Energy Density: Li–Air Versus Zn–Air,” Adv. Energy Mater., 1(1), pp. 34–50. [CrossRef]
Kumaresan, K. , Sikha, G. , and White, R. E. , 2008, “ Thermal Model for a Li-Ion Cell,” J. Electrochem. Soc., 155(2), pp. A164–A171. [CrossRef]
Golubkov, A. W. , Fuchs, D. , Wagner, J. , Wiltsche, H. , Stangl, C. , Fauler, G. , Voitic, G. , Thalera, A. , and Hackere, V. , 2014, “ Thermal-Runaway Experiments on Consumer Li-Ion Batteries With Metal-Oxide and Olivin-Type Cathodes,” RSC Adv., 4(7), pp. 3633–3642. [CrossRef]
Spotnitz, R. , and Franklin, J. , 2003, “ Abuse Behavior of High-Power, Lithium-Ion Cells,” J. Power Sources, 113(1), pp. 81–100. [CrossRef]
Yang, H. , Amiruddin, S. , Bang, H. J. , Sun, Y.-K. , and Prakash, J. , 2006, “ A Review of Li-Ion Cell Chemistries and Their Potential Use as Hybrid Electric Vehicles,” J. Ind. Eng., 12, pp. 12–38.
Bazinski, S. J. , and Wang, X. , 2014, “ Thermal Effect of Cooling the Cathode Grid Tabs of a Lithium-Ion Pouch Cell,” J. Electrochem. Soc., 161(14), pp. A2168–A2174. [CrossRef]
Zolot, M. D. , Kelly, K. , Keyser, M. , Mihalic, M. , Pesaran, A. , and Hieronymus, A. , 2001, “ Thermal Evaluation of the Honda Insight Battery Pack,” 36th Intersociety Energy Conversion Engineering Conference, p. 923.
Ji, Y. , and Wang, C. Y. , 2013, “ Heating Strategies for Li-Ion Batteries Operated From Subzero Temperatures,” Electrochim. Acta, 107, pp. 664–674. [CrossRef]
Pinson, M. B. , and Bazant, M. Z. , 2013, “ Theory of SEI Formation in Rechargeable Batteries: Capacity Fade, Accelerated Aging and Lifetime Prediction,” J. Electrochem. Soc., 160, pp. A243–A250. [CrossRef]
Zhang, W.-M. , Wu, X.-L. , Hu, J.-S. , Guo, Y.-G. , and Wan, L.-J. , 2008, “ Carbon Coated Fe3O4 Nanospindles as a Superior Anode Material for Lithium-Ion Batteries,” Adv. Funct. Mater., 18(24), pp. 3941–3946. [CrossRef]
Aurbach, D. , Markovsky, B. , Salitra, G. , Markevich, E. , Talyossef, Y. , Koltypin, M. , Nazar, L. , Ellis, B. , and Kovacheva, D. , 2007, “ Review on Electrode–Electrolyte Solution Interactions, Related to Cathode Materials for Li-Ion Batteries,” J. Power Sources, 165(2), pp. 491–499. [CrossRef]
Agubra, V. , and Fergus, J. , 2013, “ Lithium Ion Battery Anode Aging Mechanisms,” Materials, 6(4), pp. 1310–1325. [CrossRef]
Viswanathan, V. V. , Choi, D. , Wang, D. , Xu, W. , Towne, S. , Williford, R. E. , Zhang, J. G. , Liu, J. , and Yang, Z. , 2010, “ Effect of Entropy Change of Lithium Intercalation in Cathodes and Anodes on Li-Ion Battery Thermal Management,” J. Power Sources, 195(11), pp. 3720–3729. [CrossRef]
Onda, K. , Ohshima, T. , Nakayama, M. , Fukuda, K. , and Araki, T. , 2006, “ Thermal Behavior of Small Lithium-Ion Battery During Rapid Charge and Discharge Cycles,” J. Power Sources, 158(1), pp. 535–542. [CrossRef]
Song, L. , Li, X. , Wang, Z. , Xiong, X. , Xiao, Z. , and Zhang, F. , 2012, “ Thermo-Electrochemical Study on the Heat Effects of LiFePO4 Lithium-Ion Battery During Charge–Discharge Process,” Int. J. Electrochem. Sci., 7, pp. 6571–6579.
Takano, K. , Saito, Y. , Kanari, K. , Nozaki, K. , Kato, K. , Neghishi, A. , and Kato, T. , 2002, “ Entropy Change in Lithium Ion Cells on Charge and Discharge,” J. Appl. Electrochem., 32(3), pp. 251–258. [CrossRef]
Chung, D. W. , Shearing, P. R. , Brandon, N. P. , Harris, S. J. , and Garcia, R. E. , 2014, “ Particle Size Polydispersity in Li-Ion Batteries,” J. Electrochem. Soc., 161(3), pp. A422–A430. [CrossRef]
Tarascon, J.-M. , and Armand, M. , 2001, “ Issues and Challenges Facing Rechargeable Lithium Batteries,” Nature, 414(6861), pp. 359–367. [CrossRef] [PubMed]
Zaghib, K. , Mauger, A. , Groult, H. , Goodenough, J. B. , and Julien, C. M. , 2013, “ Advanced Electrodes for High Power Li-Ion Batteries,” Materials, 6(3), pp. 1028–1049. [CrossRef]
Khatibi, A. A. , and Mortazavi, B. , 2008, “ A Study on the Nanoindentation Behavior of Single Crystal Silicon Using Hybrid MD-FE Method,” Adv. Mat. Res., 32, pp. 259–262. [CrossRef]
Mortazavi, B. , Khatibi, A. A. , and Politis, C. , 2009, “ Molecular Dynamics Investigation of Loading Rate Effects on Mechanical-Failure Behaviour of FCC Metals,” J. Comput. Theor. Nanosci., 6(3), pp. 644–649. [CrossRef]
Ostadhossein, A. , Cubuk, E. D. , Tritsaris, G. A. , Kaxiras, E. , Zhang, S. , and van Duin, A. C. , 2015, “ Stress Effects on the Initial Lithiation of Crystalline Silicon Nanowires: Reactive Molecular Dynamics Simulations Using ReaxFF,” Phys. Chem. Chem. Phys., 17(5), pp. 3832–3840. [CrossRef] [PubMed]
Islam, M. M. , Ostadhossein, A. , Borodin, O. , Yeates, A. T. , Tipton, W. W. , Hennig, R. G. , Kumar, N. , and van Duin, A. C. , 2015, “ ReaxFF Molecular Dynamics Simulations on Lithiated Sulfur Cathode Materials,” Phys. Chem. Chem. Phys., 17(5), pp. 3383–3393. [CrossRef] [PubMed]
Shodja, H. , Tabatabaei, M. , Ostadhossein, A. , and Pahlevani, L. , 2013, “ Elastic Fields of Interacting Point Defects Within an Ultra-Thin FCC Film Bonded to a Rigid Substrate,” Open Eng., 3(4), pp. 707–721. [CrossRef]
Shodja, H. M. , Tabatabaei, M. , Pahlevani, L. , and Ostadhossein, A. , 2013, “ Diffusion of a Self-Interstitial Atom in an Ultrathin FCC Film Bonded to a Rigid Substrate,” J. Mech. Behav. Mater., 21, pp. 161–168.
Mortazavi, B. , Pötschke, M. , and Cuniberti, G. , 2014, “ Multiscale Modeling of Thermal Conductivity of Polycrystalline Graphene Sheets,” Nanoscale, 6(6), pp. 3344–3352. [CrossRef] [PubMed]
Mortazavi, B. , Hassouna, F. , Laachachi, A. , Rajabpour, A. , Ahzi, S. , Chapron, D. , Toniazzo, V. , and Ruch, D. , 2013, “ Experimental and Multiscale Modeling of Thermal Conductivity and Elastic Properties of PLA/Expanded Graphite Polymer,” Thermochim. Acta, 552, pp. 106–113. [CrossRef]
Mortazavi, B. , and Cuniberti, G. , 2014, “ Mechanical Properties of Polycrystalline Boron–Nitride Nanosheets,” RSC Adv., 4(37), pp. 19137–19143. [CrossRef]
Cai, L. , and Ralph White, E. , 2011, “ Mathematical Modeling of a Lithium Ion Battery With Thermal Effects in COMSOL Inc. Multiphysics (MP) Software,” J. Power Sources, 196(14), pp. 5985–5989. [CrossRef]
Kam, K. C. , and Doeff, M. M. , 2012, “ Electrode Materials for Lithium Ion Batteries,” Mater. Matters, 7, pp. 56–60.
Kim, G. H. , and Smith, K. , 2008, “ Three Dimensional Lithium Ion Battery Model Understanding Spatial Variations in Battery Physics to Improve Cell Design, Operational Strategy, and Management,” 4th International Symposium on Large Lithium Ion Battery Technology and Application, Tampa, FL.
Ramadesigan, V. , Northrop, P. W. C. , De, S. , Santhanagopalan, S. , Braatz, R. D. , and Subramanian, V. R. , 2012, “ Modeling and Simulation of Lithium-Ion Batteries From a Systems Engineering Perspective,” J. Electrochem. Soc., 159(3), pp. R31–R45. [CrossRef]


Grahic Jump Location
Fig. 1

Schematic of the one-dimensional (1D) electrochemical model in the x-direction of the battery based on the Newman's model. Intercalation of lithium ions is illustrated by small beads. Solid particle's sizes in the electrodes can be same or different. Electrolyte exists in all battery domains while solid particles exist only in electrodes.

Grahic Jump Location
Fig. 2

(a) Equilibrium potential of the LixC6 and (b) LiyCoO2 versus the state of the charge of electrode. Curves of ∂U/∂T for the negative electrode (c) and the positive electrode (d). Dots are the start points of charge and discharge which are summarized with C and D [9]. All data extracted from Ref. [9] are to be used in the simulation of the current paper.

Grahic Jump Location
Fig. 3

Bulk ionic conductivity (a) and bulk salt-diffusion coefficient (b) as a function of concentration [9]

Grahic Jump Location
Fig. 4

Comparison between the model proposed in Ref. [9], which is shown with continuous lines, and the model constructed in the current paper according to the parameters used in Ref. [9], which are shown with circle and rectangle markers. Simulations were done for applied discharge currents of 0.5 and 1 C-rates. A cutoff voltage of 3.3 V was considered in the simulations. In a wide range of the battery discharge, the maximum difference between results of Ref. [9] and our simulation was about 1.5%. The maximum difference occurs in the voltages below 3.5 V, which has an amount of 3%.

Grahic Jump Location
Fig. 5

Charge curves for the size 1(a) and size 5(c) in Table 3 at different C-rates. Discharge curves of size 1(b) and size 5(d) in Table 3 at different C-rates. At a specified C-rate, the cell voltage is plotted versus the charge and discharge capacity of the battery. For the charge process, a cutoff voltage of 4.5 V is considered and for the discharge process the cutoff voltage of 3.3 is considered for the end of the process in simulations.

Grahic Jump Location
Fig. 6

Reversible heat (a) and irreversible heat (b) versus discharge capacity of the battery at different C-rates for size 5 in Table 3. Two heating and cooling zones exist for reversible heat while irreversible heat is positive in the whole range of the battery discharge. At high C-rates, irreversible heat drastically increases because it is a function of applied current with a power of two.

Grahic Jump Location
Fig. 7

Maximum reversible heat in charge (MRH-C) (a) and discharge (MRH-D) (b) for different sizes and C-rates. The maximum amounts were extracted from the curves similar in Fig. 6. At low C-rates, size changes have no noticeable change in MRH. At 5 C-rate in the charge process, there is no heating and therefore there is no maximum heating value. Too fast charging leads to have only the zone of cooling in 5 C-rate.

Grahic Jump Location
Fig. 8

MRC in charge (a) and discharge (b) for the sizes in Table 3. There is no noticeable change in MRC for both charge and discharge cycles with the increase of the solid particles size while increases with the increase of C-rate.

Grahic Jump Location
Fig. 9

Maximum irreversible heat (MIrH-C) (a) in charge and discharge (b) for the sizes in Table 3. There are ascending curves for both charge and discharge cases. Irreversible heat drastically increases with the increase of C-rate since it originates from internal resistances in a battery. These resistances are a function of applied current with a power of two.

Grahic Jump Location
Fig. 10

Overpotential curves in charge (a) and discharge (b) for the sizes in Table 3. Voltage cell initially increases in charging while decreases in discharging.

Grahic Jump Location
Fig. 11

Maximum capacity of the battery during charging (a) and discharging (b) at different C-rates for the sizes in Table 3. Maximum capacity decreases with the increase of solid particle's sizes. As the size increases, although the surface area of the solid particles increases, the active surface area for electrochemical decreases, hence, the maximum capacity decreases with increasing the sizes.



Some tools below are only available to our subscribers or users with an online account.

Related Content

Customize your page view by dragging and repositioning the boxes below.

Related Journal Articles
Related eBook Content
Topic Collections

Sorry! You do not have access to this content. For assistance or to subscribe, please contact us:

  • TELEPHONE: 1-800-843-2763 (Toll-free in the USA)
  • EMAIL: asmedigitalcollection@asme.org
Sign In