Phase field modeling of phase boundary motion due to transport-limited electrochemical reactions

Powell, Adam; Pongsaksawad, Wanida

doi:10.2495/ecor070051

Cited by 8 publications

(4 citation statements)

References 14 publications

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“…Instead of directly tracking the interface between two phases, the diffusive interface between the electrolyte solution and SEI species is assumed to be governed by a dimensionless phasefield variable, ϕ. [42][43][44][45][46][47][48][49] The detailed chemistry of SEI species formation and complicated mechanisms of electron/charge transportation have not been considered in this study. However, experiments were carried out to confirm major the SEI species i with given concentration Ci ) unless CC License in place (see abstract).…”

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confidence: 99%

Simulation and Experiment on Solid Electrolyte Interphase (SEI) Morphology Evolution and Lithium-Ion Diffusion

Guan

Liu

Lin

2015

J. Electrochem. Soc.

160

118

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In this study, a phase-field model is developed to simulate the microstructure morphology evolution that occurs during solid electrolyte interphase (SEI) growth. Compared with other simulation methodologies, the phase-field method has been widely applied in the solidification modeling that has great relevance to SEI formation. The developed model can simulate SEI structure and morphology evolution, and can predict SEI thickness growth rate. X-ray photoelectron spectroscopy (XPS) experiments are performed to confirm the major SEI species as LiF, Li 2 O, ROLi, and ROCO 2 Li. Transmission electron microscopy (TEM) experiment is performed to present the SEI layer structures. The experiments reduce the complexity of the model development and provide validation to some extent. Fick's law and mass balance are applied to investigate lithium-ion concentration distributions and diffusion coefficients in different types of SEI layers predicted by the phase-field simulations. Simulation results show that lithium-ion diffusion coefficients between 298 K and 318 K are 1. 340-7.328 Lithium-ion batteries (LIBs) are widely used in many applications, such as cell phones, electric vehicles (EVs), and other energy storage modules. However, LIBs suffer from severe performance degradation due to undesired chemical reactions, 1 ageing, 2,3 corrosion, 4-6 compromised structural integrity, 7,8 and thermal runaway. 9-11 The degradation occurs during both calendar and cycling lifespans, and reduces the longevity of LIBs. Recently, much attention has been focused on LIB material decomposition, 12 e.g., the formation and growth of new components [13][14][15][16][17][18][19] due to undesired side reactions. 1,20 The main degradation mechanisms in LIBs vary with different active materials, 2 however, it is well known that a carbonaceous lithium-intercalation electrode in contact with electrolyte solution becomes covered by a passivation layer called a solid electrolyte interphase (SEI). While SEI can prevent the exfoliation of graphite materials and inhibit further electrolyte decomposition.21 SEI layer growth can also cause battery capacity fade and increase cell internal resistance. 17,[22][23][24][25][26] Therefore, the study of SEI plays a key role in battery degradation and other related performance improvement research. Many studies have been published in SEI computational and experimental studies, including but not limited to. [27][28][29][30] Many researchers have investigated SEI in LIBs in terms of structure, 7,8,29,31-33 formation and composition, 20,22,27 and thickness growth prediction and measurement. 15,16,34,35 SEI is believed to have a multilayered structure: a compact layer of inorganic components (e.g., LiF, Li 2 O) close to graphite electrode followed by a porous organic layer (e.g., ROLi, ROCO 2 Li) close to the electrolyte solution phase. 22,29,[31][32][33] The composition of SEI depends on the electrode materials and electrolyte composition.27 Broussely et al. investigated the mechanism of lithium loss in LIBs during ...

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confidence: 99%

Simulation and Experiment on Solid Electrolyte Interphase (SEI) Morphology Evolution and Lithium-Ion Diffusion

Guan

Liu

Lin

2015

J. Electrochem. Soc.

160

118

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“…In the past two decades, phase-field methods (PFM) based on a diffusive interface concept without the need of tracking the interface position explicitly [24,25] [34], especially the reverse process of corrosion, such as metal refining [35], electro-deoxidation [36] and electro-deposition [37][38][39][40].…”

Section: Introductionmentioning

confidence: 99%

A quantitative phase-field model for crevice corrosion

Xiao

Luo

et al. 2018

Computational Materials Science

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A quantitative phase-field model is developed for the investigation of crevice corrosion of iron in salt water. Six types of ionic species and some associated chemical reactions have been considered. In addition to the transient distributions of ion concentrations and electric potential in the electrolyte, some physical and chemical properties related to corrosion, such as overpotential, pH value and corrosion rate, under different metal potentials are studied. Benchmarking of the phase-field model against a sharp interface model is conducted. The corrosion rates predicted by the models are in the same order of magnitudes with experimental results.

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“…Ode, Chen and Deng et al have provided the physical justification for assuming solidification to be governed by the free energy gradient (27)(28)(29). Instead of directly tracking the interface between two phases, the diffusive interface between electrolyte solution and SEI species is assumed to be governed by a dimensionless phase-field variable (29,(31)(32)(33)(34)(35)(36)(37). The detailed chemistry of SEI species formation has not been considered in this study.…”

Section: Introductionmentioning

confidence: 99%

Phase-field Simulation of Lithium Ion Diffusion in Solid Electrolyte Interphase

Guan

Liu

2015

ECS Trans.

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Fracture occurs in silicon-based electrodes due to large volume change during the lithiation/delithiation in lithium-ion batteries. A stable solid electrolyte interphase (SEI) can effectively prevent fractures. However, lithium-ion diffusion inside SEI layer has not been fully understood. In this study, a phase-field model is developed to simulate two-dimensional formation of SEI layer and lithium-ion diffusion inside SEI layer formed on silicon electrode. The details of SEI species are confirmed by XPS experiments reported in the literature. Double-well function is applied to represent the total free energy density considering lithium-ion concentration inside the SEI layer. Simulation results show lithium-ion diffusion coefficients between 298K and 318K are 2.021-2.211(10-16) cm2/s, 7.146-8.038(10-13) cm2/s, and 1.448-1.585(10-15) cm2/s for compact, porous, and multilayered SEI layers, respectively. Resistances of the aforementioned SEI layers between 298K and 318K are 1.484-2.609 Ω cm2, 4.175-6.372 Ω cm2, and 5.171-7.007 Ω cm2.

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Phase field modeling of phase boundary motion due to transport-limited electrochemical reactions

Cited by 8 publications

References 14 publications

Simulation and Experiment on Solid Electrolyte Interphase (SEI) Morphology Evolution and Lithium-Ion Diffusion

Simulation and Experiment on Solid Electrolyte Interphase (SEI) Morphology Evolution and Lithium-Ion Diffusion

A quantitative phase-field model for crevice corrosion

Phase-field Simulation of Lithium Ion Diffusion in Solid Electrolyte Interphase

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