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Title: Mesoscale Effective Property Simulations Incorporating Conductive Binder

Lithium-ion battery electrodes are composed of active material particles, binder, and conductive additives that form an electrolyte-filled porous particle composite. The mesoscale (particle-scale) interplay of electrochemistry, mechanical deformation, and transport through this tortuous multi-component network dictates the performance of a battery at the cell-level. Effective electrode properties connect mesoscale phenomena with computationally feasible battery-scale simulations. We utilize published tomography data to reconstruct a large subsection (1000+ particles) of an NMC333 cathode into a computational mesh and extract electrode-scale effective properties from finite element continuum-scale simulations. We present a novel method to preferentially place a composite binder phase throughout the mesostructure, a necessary approach due difficulty distinguishing between non-active phases in tomographic data. We compare stress generation and effective thermal, electrical, and ionic conductivities across several binder placement approaches. Isotropic lithiation-dependent mechanical swelling of the NMC particles and the consideration of strain-dependent composite binder conductivity significantly impact the resulting effective property trends and stresses generated. Lastly, our results suggest that composite binder location significantly affects mesoscale behavior, indicating that a binder coating on active particles is not sufficient and that more accurate approaches should be used when calculating effective properties that will inform battery-scale models in this inherently multi-scale battery simulationmore » challenge.« less
Authors:
 [1] ;  [1] ;  [1] ;  [1] ; ORCiD logo [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Report Number(s):
SAND-2017-7904J
Journal ID: ISSN 0013-4651; 655696
Grant/Contract Number:
AC04-94AL85000
Type:
Accepted Manuscript
Journal Name:
Journal of the Electrochemical Society
Additional Journal Information:
Journal Volume: 164; Journal Issue: 11; Journal ID: ISSN 0013-4651
Publisher:
The Electrochemical Society
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; 36 MATERIALS SCIENCE; effective properties; lithium-ion battery; mechanics; mesoscale; modeling; NMC cathode; simulation; stress; transport
OSTI Identifier:
1374748

Trembacki, Bradley L., Noble, David R., Brunini, Victor E., Ferraro, Mark E., and Roberts, Scott A.. Mesoscale Effective Property Simulations Incorporating Conductive Binder. United States: N. p., Web. doi:10.1149/2.0601711jes.
Trembacki, Bradley L., Noble, David R., Brunini, Victor E., Ferraro, Mark E., & Roberts, Scott A.. Mesoscale Effective Property Simulations Incorporating Conductive Binder. United States. doi:10.1149/2.0601711jes.
Trembacki, Bradley L., Noble, David R., Brunini, Victor E., Ferraro, Mark E., and Roberts, Scott A.. 2017. "Mesoscale Effective Property Simulations Incorporating Conductive Binder". United States. doi:10.1149/2.0601711jes. https://www.osti.gov/servlets/purl/1374748.
@article{osti_1374748,
title = {Mesoscale Effective Property Simulations Incorporating Conductive Binder},
author = {Trembacki, Bradley L. and Noble, David R. and Brunini, Victor E. and Ferraro, Mark E. and Roberts, Scott A.},
abstractNote = {Lithium-ion battery electrodes are composed of active material particles, binder, and conductive additives that form an electrolyte-filled porous particle composite. The mesoscale (particle-scale) interplay of electrochemistry, mechanical deformation, and transport through this tortuous multi-component network dictates the performance of a battery at the cell-level. Effective electrode properties connect mesoscale phenomena with computationally feasible battery-scale simulations. We utilize published tomography data to reconstruct a large subsection (1000+ particles) of an NMC333 cathode into a computational mesh and extract electrode-scale effective properties from finite element continuum-scale simulations. We present a novel method to preferentially place a composite binder phase throughout the mesostructure, a necessary approach due difficulty distinguishing between non-active phases in tomographic data. We compare stress generation and effective thermal, electrical, and ionic conductivities across several binder placement approaches. Isotropic lithiation-dependent mechanical swelling of the NMC particles and the consideration of strain-dependent composite binder conductivity significantly impact the resulting effective property trends and stresses generated. Lastly, our results suggest that composite binder location significantly affects mesoscale behavior, indicating that a binder coating on active particles is not sufficient and that more accurate approaches should be used when calculating effective properties that will inform battery-scale models in this inherently multi-scale battery simulation challenge.},
doi = {10.1149/2.0601711jes},
journal = {Journal of the Electrochemical Society},
number = 11,
volume = 164,
place = {United States},
year = {2017},
month = {7}
}

Works referenced in this record:

Electrochemical and In Situ X‐Ray Diffraction Studies of Lithium Intercalation in LixCoO2
journal, January 1992
  • Reimers, Jan N.; Dahn, J. R.
  • Journal of The Electrochemical Society, Vol. 139, Issue 8, p. 2091-2097
  • DOI: 10.1149/1.2221184