Numerical Simulation of Stress Evolution in Lithium Manganese Dioxide Particles due to Coupled Phase Transition and Intercalation

Park, Jong‐Hyun; Lu, Wei; Sastry, Ann Marie

doi:10.1149/1.3526597

Cited by 143 publications

(106 citation statements)

References 46 publications

(54 reference statements)

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“…It is shown that the ideal solution thermodynamics assumption was applied in describing the transport of lithium ions and diffusion induced stress, and is widely used in battery modeling [12][13][14][21][22][23]. Hence, the transport of Lithium ions in active particles is described by the modified Fick's law [12,24], which includes the effect of stress on diffusion:…”

Section: Electrochemistrymentioning

confidence: 99%

“…The reason can be contributed to the longer migration paths of lithium ions from the separator. Hence, combined (1) and (3) The failure of the brittle materials is often related to the tensile stress [21]. In order to capture the failure inside the LiCoO2 cathode, the 1 st principal stresses insede the cathode were calculated.…”

Section: (D) (E) (F) (G) (H) and (I)mentioning

confidence: 99%

See 1 more Smart Citation

Three-Dimensional Finite Element Study on Li Diffusion Induced Stress in FIB-SEM Reconstructed LiCoO2 Half Cell

Wen

2016

Electrochimica Acta

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In this study, the diffusion induced stress of LiCoO2 half cell with a realistic 3D microstructure has been studied using finite element method. The electrochemical properties under various C rates were studied. The discharged curves under various C rates were simulated. Results show that the potential drops significantly with the increase of C rates. The lithium ion concentration distribution under high discharging rates shows strong inhomogeneity. At high C rates, the small LiCoO2 particles near the separator have higher lithium ion concentration because of the shorter lithium migration and diffusion paths. The diffusion induced stress inside LiCoO2 particles was calculated coupled with lithium diffusion. The results show that the stress near the concave and convex regions is the highest. The neck regions of the connected particles will break first and form several isolated particles. For isolated particles, cracks are more likely to form on the surface rather than inside the particle. Failure may occur in large grains ahead of small grains.

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Section: Electrochemistrymentioning

confidence: 99%

Section: (D) (E) (F) (G) (H) and (I)mentioning

confidence: 99%

Three-Dimensional Finite Element Study on Li Diffusion Induced Stress in FIB-SEM Reconstructed LiCoO2 Half Cell

Wen

2016

Electrochimica Acta

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“…One of the critical challenges of LIBs is to enhance the mechanical stability of electrode materials. Diffusion induced stresses [8,9] and phase transition [10,11] during the operations of LIBs can cause fracture and mechanical failure. Hence, it is important to understand the stress generation in battery materials.…”

Section: Introductionmentioning

confidence: 99%

“…However, the studies of stress generation including diffusion induced stress and phase transitions are rare. Park et al [10] calculated the stresses with phase transition and intercalation in LiMn2O4 particles, but the geometry used in the model was simple shaped particles.…”

Section: Introductionmentioning

confidence: 99%

Three-dimensional finite element study on stress generation in synchrotron X-ray tomography reconstructed nickel-manganese-cobalt based half cell

Wu¹,

Xiao²,

Wen³

et al. 2016

Journal of Power Sources

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In this study, the stress generation caused by phase transitions and lithium intercalation of nickel-manganese-cobalt (NMC) based half cell with realistic 3D microstructures has been studied using finite element method. The electrochemical properties and discharged curves under various C rates are studied. The potential drops significantly with the increase of C rates. During the discharge process, for particles isolated from the conductive channels, several particles with no lithium ion intercalation are observed. For particles in the electrochemical network, the lithium ion Moreover, stresses inside the particles increase dramatically when considering phase transitions.The phase transitions introduce an abrupt volume change and generate the strain mismatch, causing the stresses increase.

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“…3,21,25 These studies all assumed that the particles were isolated and isotropic. Park et al 4 included the effect of phase-transformation-induced stresses in their simulations, finding the phase transformation effect to be significant. Malave et al 26 performed a similar analysis, but included the effect of anisotropic swelling with phase change, using the experimental data of Reimers and Dahn 7 .…”

mentioning

confidence: 99%

A Framework for Three-Dimensional Mesoscale Modeling of Anisotropic Swelling and Mechanical Deformation in Lithium-Ion Electrodes

Roberts

Brunini

Long

et al. 2014

J. Electrochem. Soc.

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Lithium-ion battery electrodes rely on a percolated network of solid particles and binder that must maintain a high electronic conductivity in order to function. Coupled mechanical and electrochemical simulations may be able to elucidate the mechanisms for capacity fade. We present a framework for coupled simulations of electrode mechanics that includes swelling, deformation, and stress generation driven by lithium intercalation. These simulations are performed at the mesoscale, which requires 3D reconstruction of the electrode microstructure from experimental imaging or particle size distributions. We present a novel approach for utilizing these complex reconstructions within a finite element code. A mechanical model that involves anisotropic swelling in response to lithium intercalation drives the deformation. Stresses arise from small-scale particle features and lithium concentration gradients. However, we demonstrate, for the first time, that the largest stresses arise from particle-to-particle contacts, making it important to accurately represent the electrode microstructure on the multi-particle scale. Including anisotropy in the swelling mechanics adds considerably more complexity to the stresses and can significantly enhance peak particle stresses. Shear forces arise at contacts due to the misorientation of the lattice structure. These simulations will be used to study mechanical degradation of the electrode structure through charge/discharge cycles. Capacity fade in lithium-ion batteries (LIB) is potentially influenced by a large number of mechanisms, 1 one of which is mechanical degradation of the electrode microstructure. Both electrodes experience mechanical deformation, and in this paper, we focus on the cathode of the lithium-cobalt-oxide (LiCoO 2 , or LCO) system.2 Cathodes are made up of a three-dimensional (3D), percolating, bicontinuous network consisting of solid, electroactive particles, a polymer binder, and electrolyte. The bicontinuous nature of this network is critical, as Li + ions must be able to transport from the anode, through the separator, to any particle in the cathode via the electrolyte. At the same time, electrons must be able to transport through the solid particle network to the current collector. Any particle that becomes physically isolated from, or poorly connected to, its network or from the electrolyte does not contribute to the electrochemical reactions, resulting in capacity loss.One way in which particles may become disconnected from their network is by the swelling, shrinking, and fracture mechanisms that may occur through many charge-discharge cycles.3-6 As lithium intercalates into the electrode particles, the crystal lattice spacing may change either isotropically or anisotropically. For LiCoO 2 cathodes in particular, the crystal lattice shrinks anisotropically upon lithium intercalation 7,8 As was measured by Reimers and Dahn, 7 and later in more detail by Amatucci et al., 8 the lattice shrinkage upon lithiation can be quite significant and is anisotropic in n...

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Numerical Simulation of Stress Evolution in Lithium Manganese Dioxide Particles due to Coupled Phase Transition and Intercalation

Cited by 143 publications

References 46 publications

Three-Dimensional Finite Element Study on Li Diffusion Induced Stress in FIB-SEM Reconstructed LiCoO2 Half Cell

Three-Dimensional Finite Element Study on Li Diffusion Induced Stress in FIB-SEM Reconstructed LiCoO2 Half Cell

Three-dimensional finite element study on stress generation in synchrotron X-ray tomography reconstructed nickel-manganese-cobalt based half cell

A Framework for Three-Dimensional Mesoscale Modeling of Anisotropic Swelling and Mechanical Deformation in Lithium-Ion Electrodes

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