Microstructure-Chemomechanics Relations of Composite Electrodes in Solid-State Batteries: Article No. 102164

Avtar Singh, Jihun Song, Wei Li, Trevor Martin, Hongyi Xu, Donal Finegan, Juner Zhu

Research output: Contribution to journalArticlepeer-review


Lithium-nickel-manganese-cobalt-oxides (NMC) embedded in solid-electrolytes are being extensively applied as composite cathodes to match the high energy density of metallic anodes. During charge/discharge, the cathode composite often degrades through the evolution of micro-cracks within the grains, along the grain boundaries, and delamination at the particle-electrolyte interface. Experimental evidence has shown that regulating the morphology of grains and their crystallographic orientations is an effective way to relieve the volume-expansion-induced stresses and cracks, consequently stabilizing the electrochemical performance of the electrode. However, the interplay among the crystal orientation, grain morphology, and chemo-mechanical behavior has not been holistically studied. In that context, a thermodynamically consistent computational framework is developed to understand the role of microstructural modulation on the chemo-mechanical interactions of a polycrystalline NMC secondary particle embedded in a sulfide-based solid electrolyte. A phase-field fracture variable is employed to consider the initiation and propagation of cracks. A set of diffused phase-field parameters is adopted to define the transition of chemo-mechanical properties between the grains, grain boundaries, electrolyte, and particle-electrolyte interfaces. This modeling framework is implemented in the open-source finite element package MOOSE to solve three state variables: concentration, displacement, and phase-field damage parameter. A systematic parametric study is performed to explore the effects of aspect ratio, the crystal orientation of grains, and the interfacial fracture energy through the chemo-mechanical analysis of the composite electrode. The findings of this study offer predictive insights for designing solid-state batteries that provide stable performance with reduced fracture evolution.
Original languageAmerican English
Number of pages12
JournalExtreme Mechanics Letters
StatePublished - 2024

NREL Publication Number

  • NREL/JA-5700-87294


  • bulk fracture
  • diffused interface model
  • interfacial fracture
  • NMC polycrystalline cathode
  • phase field fracture
  • solid state batteries


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