Phase Field Modeling of Coupled Phase Separation and Diffusion-Induced Stress in Lithium Iron Phosphate Particles Reconstructed From Synchrotron Nano X-ray Tomography

Wu, Linmin; Andrade, Vincent De; Xiao, Xianghui; Zhang, Jing

doi:10.1115/1.4043155

Cited by 9 publications

(8 citation statements)

References 49 publications

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“…Originally introduced to the field of battery simulation by the studies of Han et al [1] and Guyer et al [2], the phase-field method is well established nowadays and has been applied in numerous works investigating electrodeposition [3][4][5] and intercalation in phase separating electrode materials [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23]. Technically relevant cathode materials such as LiFePO 4 (LFP) and the related NaFePO 4 exhibit phase separation during charge and discharge which has been shown experimentally [24][25][26] and furthermore predicted by first-principles calculations [27,28].…”

Section: Introductionmentioning

confidence: 99%

“…More complex geometries have been studied, such as the agglomerate of three spherical particles neglecting internal interfaces [21] and two touching nanowires [22]. Wu et al [23] performed simulations with particle shapes reconstructed from x-ray tomography. They discuss the importance of realistic shapes as higher stress arises during insertion compared to simulations with idealized particles.…”

Section: Introductionmentioning

confidence: 99%

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Multiphase-field modeling of spinodal decomposition during intercalation in an Allen-Cahn framework

Daubner

Amos

Schoof

et al. 2021

Phys. Rev. Materials

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Owing to its unique thermodynamical description, phase separation has largely been modeled in the Cahn-Hilliard framework. In the present work, as a computationally efficient alternative, a multicomponent, multiphase-field model operating in Allen-Cahn framework is presented and subsequently employed to simulate spinodal decomposition. Stability analysis shows that the formulation can cover the effect of phase separation while simplifying the extension to multiple phases and incorporation of additional driving forces. Computational efficiency of the proposed approach is compared with the conventional technique by modeling intercalation in a representative one-dimensional domain. Moreover, intercalation within a multigrain system involving multiparticle interaction is studied. Our results suggest initiation of phase transformation at higher order junctions as well as a grain-by-grain intercalation behavior in a two-phase cathode material such as the well-studied LiFePO 4 .

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Multiphase-field modeling of spinodal decomposition during intercalation in an Allen-Cahn framework

Daubner

Amos

Schoof

et al. 2021

Phys. Rev. Materials

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“…Moreover, other simulation methods such as finite element analysis and phase‐field simulation method can be used to analyze the stress distribution inside the cathode particles based on the 3D structure obtained from the synchrotron X‐ray tomography. [ 99–101 ]…”

Section: Applications Of Synchrotron X‐ray Tomography For Battery Researchmentioning

confidence: 99%

Synchrotron X‐Ray Tomography for Rechargeable Battery Research: Fundamentals, Setups and Applications

Tang

Yang

et al. 2021

Small Methods

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Understanding the complicated interplay of the continuously evolving electrode materials in their inherent 3D states during the battery operating condition is of great importance for advancing rechargeable battery research. In this regard, the synchrotron X‐ray tomography technique, which enables non‐destructive, multi‐scale, and 3D imaging of a variety of electrode components before/during/after battery operation, becomes an essential tool to deepen this understanding. The past few years have witnessed an increasingly growing interest in applying this technique in battery research. Hence, it is time to not only summarize the already obtained battery‐related knowledge by using this technique, but also to present a fundamental elucidation of this technique to boost future studies in battery research. To this end, this review firstly introduces the fundamental principles and experimental setups of the synchrotron X‐ray tomography technique. After that, a user guide to its application in battery research and examples of its applications in research of various types of batteries are presented. The current review ends with a discussion of the future opportunities of this technique for next‐generation rechargeable batteries research. It is expected that this review can enhance the reader's understanding of the synchrotron X‐ray tomography technique and stimulate new ideas and opportunities in battery research.

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“…In order to consider the microstructure of the battery electrode on the LIB performance, there is a growing interest to develop 2D [144] and 3D microstructure-resolved LIB models [80,161,283,284].…”

Section: Lithium-ion Batteries (Libs)mentioning

confidence: 99%

Progress in 3D electrode microstructure modelling for fuel cells and batteries: transport and electrochemical performance

Zhang¹,

Bertei²,

Tariq³

et al. 2019

Prog. Energy

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Electrode microstructure plays an important role in the performance of electrochemical energy devices including fuel cells and batteries. Building a clear understanding of how the performance is affected by the electrode microstructure is necessary to design the optimal electrode microstructure, to achieve better device performance. 3D microstructure modelling enables us to perform simulations directly on a 3D electrode microstructure and thus link structure with performance. This paper provides an extensive review on the current state of the art in 3D microstructure modelling of transport and electrochemical performance for four promising electrochemical energy technologies: solid oxide fuel cells (SOFCs), proton exchange membrane fuel cells (PEMFCs), redox flow batteries (RFBs) and lithium ion batteries (LIBs). Each technology has different electrode microstructures and processes, and thus presents different challenges. The most commonly used modelling methods including the finite element method (FEM) and the finite volume method (FVM) are reviewed, together with the developing lattice Boltzmann method (LBM), with the advantages and disadvantages of each method revealed. Whilst FEM and FVM have been extensively applied in simulating SOFC and LIB electrodes where the methods are capable of dealing with single phase (gas or liquid) transport, they face challenges in simulating the multiphase phenomenon present in PEMFC and some RFB electrodes. LBM is, on the other hand, well suited in simulating gas-liquid two phase flow and applications in PEMFCs and RFBs, as well as single-phase phenomenon in SOFCs and LIBs. The review also points to current challenges in 3D microstructure modelling, including the

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Phase Field Modeling of Coupled Phase Separation and Diffusion-Induced Stress in Lithium Iron Phosphate Particles Reconstructed From Synchrotron Nano X-ray Tomography

Cited by 9 publications

References 49 publications

Multiphase-field modeling of spinodal decomposition during intercalation in an Allen-Cahn framework

Multiphase-field modeling of spinodal decomposition during intercalation in an Allen-Cahn framework

Synchrotron X‐Ray Tomography for Rechargeable Battery Research: Fundamentals, Setups and Applications

Progress in 3D electrode microstructure modelling for fuel cells and batteries: transport and electrochemical performance

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