A chemo-mechanical damage model at large deformation: numerical and experimental studies on polycrystalline energy materials

Bai, Yang; Santos, David A.; Rezaei, Shahed; Stein, Peter; Banerjee, Sarbajit; Xu, Bai‐Xiang

doi:10.1016/j.ijsolstr.2021.111099

Cited by 23 publications

(16 citation statements)

References 53 publications

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“…For instance, a recent study has examined the coupling and cumulative effects of conductance differentials and stress gradients across grain boundaries of cathode materials. [ 38 ]…”

Section: Resultsmentioning

confidence: 99%

Mesoscale Interrogation Reveals Mechanistic Origins of Lithium Filaments along Grain Boundaries in Inorganic Solid Electrolytes

Vishnugopi

Dixit

Feng

et al. 2021

Advanced Energy Materials

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Solid‐state batteries (SSBs), utilizing a lithium metal anode, promise to deliver enhanced energy and power densities compared to conventional lithium‐ion batteries. Penetration of lithium filaments through the solid‐state electrolytes (SSEs) during electrodeposition poses major constraints on the safety and rate performance of SSBs. While microstructural attributes, especially grain boundaries (GBs) within the SSEs are considered preferential metal propagation pathways, the underlying mechanisms are not fully understood yet. Here, a comprehensive insight is presented into the mechanistic interactions at the mesoscale including the electrochemical‐mechanical response of the GB‐electrode junction and competing ion transport dynamics in the SSE. Depending on the GB transport characteristics, a highly non‐uniform electrodeposition morphology consisting of either cavities or protrusions at the GB‐electrode interface is identified. Mechanical stability analysis reveals localized strain ramps in the GB regions that can lead to brittle fracture of the SSE. For ionically less conductive GBs compared to the grains, a crack formation and void filling mechanism, triggered by the heterogeneous nature of electrochemical‐mechanical interactions is delineated at the GB‐electrode junction. Concurrently, in situ X‐ray tomography of pristine and failed Li7La3Zr2O12 (LLZO) SSE samples confirm the presence of filamentous lithium penetration and validity of the proposed mesoscale failure mechanisms.

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“…For instance, a recent study has examined the coupling and cumulative effects of conductance differentials and stress gradients across grain boundaries of cathode materials. [ 38 ]…”

Section: Resultsmentioning

confidence: 99%

Mesoscale Interrogation Reveals Mechanistic Origins of Lithium Filaments along Grain Boundaries in Inorganic Solid Electrolytes

Vishnugopi

Dixit

Feng

et al. 2021

Advanced Energy Materials

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“…Hotspots of large tensile stresses are already a good indicator for possible fracture of polycrstalline materials. Future simulations could possibly include explicit modelling of fracture mechanics based on a phase-field approach [46,76,77].…”

Section: Multigrain Systemsmentioning

confidence: 99%

Modeling intercalation in cathode materials with phase-field methods: Assumptions and implications using the example of LiFePO4

Daubner

Schneider

2022

Electrochimica Acta

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“…For other typical active materials, the existence of secondary particles (or polycrystalline) and anisotropy properties leads to complicated mechanical behaviour at the particle level. [57][58][59] Meanwhile, sometimes other mechanisms are likely to cause the design to fail. For instance, the decrease of particle size increases the specific surface area of the active material and consequently leads to more severe formation of the solid electrolyte interphase (SEI), which impairs the battery performance.…”

Section: Particle-level Designmentioning

confidence: 99%

Mechanics-based design of lithium-ion batteries: a perspective

Yuan

Bao

et al. 2022

Phys. Chem. Chem. Phys.

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A chemo-mechanical damage model at large deformation: numerical and experimental studies on polycrystalline energy materials

Cited by 23 publications

References 53 publications

Mesoscale Interrogation Reveals Mechanistic Origins of Lithium Filaments along Grain Boundaries in Inorganic Solid Electrolytes

Mesoscale Interrogation Reveals Mechanistic Origins of Lithium Filaments along Grain Boundaries in Inorganic Solid Electrolytes

Modeling intercalation in cathode materials with phase-field methods: Assumptions and implications using the example of LiFePO4

Mechanics-based design of lithium-ion batteries: a perspective

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