A consistent framework for chemo-mechanical cohesive fracture and its application in solid-state batteries

Rezaei, Shahed; Asheri, Armin; Xu, Bai‐Xiang

doi:10.1016/j.jmps.2021.104612

Cited by 40 publications

(14 citation statements)

References 81 publications

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“…Increasing electrolyte stiffness can also favour interface delamination, as shown computationally by Rezaei et al (2021). Moreover, Porz et al (2017) revealed that Li penetration occurred even when single-crystal solid electrolytes were used.…”

Section: Introductionmentioning

confidence: 85%

A phase field electro-chemo-mechanical formulation for predicting void evolution at the Li-electrolyte interface in all-solid-state batteries

Zhao,

Wang,

Martínez-Pañeda

2022

Preprint

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We present a mechanistic theory for predicting void evolution in the Li metal electrode during the charge and discharge of all-solid-state battery cells. A phase field formulation is developed to model vacancy annihilation and nucleation, and to enable the tracking of the void-Li metal interface. This is coupled with a viscoplastic description of Li deformation, to capture creep effects, and a mass transfer formulation accounting for substitutional (bulk and surface) Li diffusion and current-driven flux. Moreover, we incorporate the interaction between the electrode and the solid electrolyte, resolving the coupled electro-chemical-mechanical problem in both domains. This enables predicting the electrolyte current distribution and thus the emergence of local current 'hot spots', which act as precursors for dendrite formation and cell death. The theoretical framework is numerically implemented, and single and multiple void case studies are carried out to predict the evolution of voids and current hot spots as a function of the applied pressure, material properties and charge (magnitude and cycle history). For both plating and stripping, insight is gained into the interplay between bulk diffusion, Li dissolution and deposition, creep, and the nucleation and annihilation of vacancies. The model is shown to capture the main experimental observations, including not only key features of electrolyte current and void morphology but also the sensitivity to the applied current, the role of pressure in increasing the electrode-electrolyte contact area, and the dominance of creep over vacancy diffusion.

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Section: Introductionmentioning

confidence: 85%

A phase field electro-chemo-mechanical formulation for predicting void evolution at the Li-electrolyte interface in all-solid-state batteries

Zhao,

Wang,

Martínez-Pañeda

2022

Preprint

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“…However, their previous work also showed that the microcracks are more likely to take place in compliant SEs as the higher stress concentrations are caused by a larger deformation of compliant SEs, as shown in Figure b. A more comprehensive chemo-mechanically coupled cohesive fracture model was developed by Rezaei et al, who showed that the model can be applied to study the dominant degradation mechanism in the ASSLIB, such as intergranular fragmentation inside active particles (Figure c). Fathiannasab et al developed a chemo-mechanical model based on the reconstructed morphology of a composite electrode to elucidate the influence of the particle/electrolyte interface and void space on the lithiation-induced stress evolution.…”

Section: Modeling For Composite Electrodes: Delamination and Fragment...mentioning

confidence: 99%

“…(a) Schematic of the one-dimensional radially symmetric model and the relative volume contraction of electrode particles . (b) Damage in the solid electrolyte material after charging and (c) intergranular fragmentation inside active particles . The subgraphic (a) is reprinted in part with permission from ref (copyright 2018 American Physical Society); (b) from ref (copyright 2017 Royal Society of Chemistry); and (c) from ref (copyright 2021 Elsevier).…”

Section: Modeling For Composite Electrodes: Delamination and Fragment...mentioning

confidence: 99%

Review on Modeling for Chemo-mechanical Behavior at Interfaces of All-Solid-State Lithium-Ion Batteries and Beyond

2022

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The all-solid-state lithium-ion battery (ASSLIB) is a promising candidate for next-generation rechargeable batteries due to its high-energy density and potentially low risk of fire hazard compared with that of traditional lithium-ion batteries. However, the widespread application of ASSLIBs is unfortunately hindered by new critical issues arising from the all-solid-state structure, especially mechanical instability. First, employing solid electrolytes (SEs) in ASSLIBs is accompanied by a reduction of cell compliance. The SEs are normally much stiffer than liquid electrolytes, and they are no longer able to effectively accommodate the swelling and shrinkage of active particles during (de)lithiation. This may lead to the interfacial delamination and fragmentation of the active particles and electrolytes. In addition, although SEs are expected to mechanically suppress the growth of lithium dendrites at the lithium metal (Li)/SE interface, lithium dendrites are still observed frequently in battery cells employing SEs even with high stiffness. Hence, comprehending these phenomena and providing solutions to these issues are crucial to promote the application of ASSLIBs. A number of theoretical models have been developed to investigate the chemo-mechanical behavior of ASSLIBs in recent decades. This mini-review aims to comprehensively review them, focusing on the mechanically informed modeling on two main topics: (1) lithium dendrite initiation at the Li/SE interface and propagation through SEs and (2) delamination and fragmentation within a composite electrode due to (de)lithiation of an active particle. With this mini-review, we want to supply a more nuanced understanding for chemo-mechanical behavior at different interfaces in ASSLIBs from a modeling perspective.

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“…Transition metal oxides such as V 2 O 5 with multiple accessible redox states, a low proclivity for oxygen evolution, and a globally distributed supply chain are of practical interest as intercalation cathodes. − In this and many other intercalation hosts, such as LiFePO 4 , lithiation brings about a series of distortive structural transformations that have substantial implications for stress accumulation and capacity loss. , Much effort has focused on mitigating the deleterious effects of phase transformations through modification of particle geometry, use of mechanical constraints, or altogether avoiding phase-transforming materials. − We demonstrate here an approach for accessing extended solid-solution lithiation regimes based on doping of a phase-transforming electrode to stabilize a structure that bears similarities to the initially lithiated phase. This embodies a “ pre-transformation through doping ” design principle, wherein the thermodynamic penalty associated with the phase transformation is paid during materials synthesis rather than during electrochemical discharge/charge.…”

mentioning

confidence: 91%

“…13−15 In this and many other intercalation hosts, such as LiFePO 4 , lithiation brings about a series of distortive structural transformations that have substantial implications for stress accumulation and capacity loss. 16,17 Much effort has focused on mitigating the deleterious effects of phase transformations through modification of particle geometry, use of mechanical constraints, or altogether avoiding phase-transforming materials. 18−21 We demonstrate here an approach for accessing extended solid-solution lithiation regimes based on doping of a phase-transforming electrode to stabilize a structure that bears similarities to the initially lithiated phase.…”

mentioning

confidence: 99%

Doping-Induced Pre-Transformation to Extend Solid-Solution Regimes in Li-Ion Batteries

et al. 2022

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In many intercalation electrodes of Li-ion batteries, lithiation induces distortive structural transformations with substantial implications for stress accumulation, capacity loss, and degraded rate performance. Here, we dope a phase-transforming electrode to stabilize a structure bearing considerable similarities to the initially lithiated phase. In this "pre-transformation" approach, demonstrated based on Mo-doping of V 2 O 5 , the thermodynamic penalty associated with the phase transformation is paid in part during materials' synthesis rather than the charge/discharge of a battery. Mo-doping alters Li−V 2 O 5 thermodynamics to unlock extended solid-solution lithiation regimes with modulated interplanar separations. Specifically, Mo-doping reduces structural distortions during charge/discharge processes, diminishes coherency stresses, and yields a substantially modified intercalation phase diagram. Operando synchrotron X-ray diffraction and chemical lithiation results in conjunction with phase-field modeling demonstrate the promise of doping-induced structural distortions to entirely alter phase evolution and improve electrochemistry−mechanics coupling in phase-transforming cathodes.

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A consistent framework for chemo-mechanical cohesive fracture and its application in solid-state batteries

Cited by 40 publications

References 81 publications

A phase field electro-chemo-mechanical formulation for predicting void evolution at the Li-electrolyte interface in all-solid-state batteries

A phase field electro-chemo-mechanical formulation for predicting void evolution at the Li-electrolyte interface in all-solid-state batteries

Review on Modeling for Chemo-mechanical Behavior at Interfaces of All-Solid-State Lithium-Ion Batteries and Beyond

Doping-Induced Pre-Transformation to Extend Solid-Solution Regimes in Li-Ion Batteries

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