Three-dimensional image based modelling of transport parameters in lithium–sulfur batteries

Tan, C. S.; Kok, Matthew D. R.; Daemi, Sohrab R.; Brett, Dan J. L.; Shearing, Paul R.

doi:10.1039/c8cp04763d

Cited by 30 publications

(33 citation statements)

References 44 publications

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“…A key example of the use of three-phase mapping has been demonstrated by Usseglio-Viretta et al [70] who produced a comprehensive study comparing tortuosity-factor estimation methods for graphite and NMC electrodes. However, the applications of three-phase mapping and quantification are not limited to LIBs: Tan et al [71,72] assessed the effective molecular diffusivity of the pore phase and electrical conductivity of the conductive carbon and binder phase via three-phase segmentation in order to conduct simulations of a lithium-sulfur cell.…”

Section: X-ray Characterisation Of Libsmentioning

confidence: 99%

“…Image-based modelling can provide a powerful tool in the prediction and optimisation of LIBs [83]; as previously mentioned, models based on X-ray CT data may be employed to generate structures or evaluate local transport properties [70], allowing 3D or 4D distributions of local current or potential to be mapped [97], possibly even across multiple length scales [98], even to the extent of cell failure [95]. Nevertheless, imaged-based modelling such as this is not limited to LIB and has recently seen interest from other battery chemistries [71,99].…”

Section: Figurementioning

confidence: 99%

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Developments in X-ray tomography characterization for electrochemical devices

et al. 2019

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Over the last century, X-ray imaging instruments and their accompanying tomographic reconstruction algorithms have developed considerably. With improved tomogram quality and resolution, voxel sizes down to tens of nanometres can now be achieved. Moreover, recent advancements in readily accessible lab-based X-ray computed tomography (X-ray CT) instruments have produced spatial resolutions comparable to specialist synchrotron facilities. Electrochemical energy conversion devices, such as fuel cells and batteries, have inherently complex electrode microstructures to achieve competitive power delivery for consideration as replacements for conventional sources. With resolution capabilities spanning tens of microns to tens of nanometres, X-ray CT has become widely employed in the three-dimensional (3D) characterisation of electrochemical materials. The ability to perform multiscale imaging has enabled characterisation from system-down to particle-level, with the ability to resolve critical features within device microstructures. X-ray characterisation presents a favourable alternative to other 3D methods such as focused ion beam scanning electron microscopy, due to its non-destructive nature, which allows four-dimensional (4D) studies, three spatial dimensions plus time, linking structural dynamics to device performance and lifetime. X-ray CT has accelerated research from fundamental understanding of the links between cell structure and performance, to the improvement in manufacturing and scale-up of full electrochemical cells. Furthermore, this has aided in the mitigation of degradation and celllevel failures such as thermal runaway. This review presents recent developments in the use of X-ray CT as a characterisation method and its role in the advancement of electrochemical materials engineering.

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Section: X-ray Characterisation Of Libsmentioning

confidence: 99%

Section: Figurementioning

confidence: 99%

Developments in X-ray tomography characterization for electrochemical devices

et al. 2019

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“…Advanced ex and in situ measurements have promoted fundamental understanding of the structural and morphological modifications along with the effects of metal oxide composition on the conversion reaction features . Among the various investigative approaches, three‐dimensional imaging at the micro‐ and nanoscale may actually shed light on the particle evolution throughout the lithium‐exchange process and reveal crucial morphological parameters for electrode modelling, such as the phase volume fraction and the particle size distribution . In particular, X‐ray nano‐computed tomography (CT) enables a detailed reconstruction of the spatial distribution of the various electrode components and provides useful qualitative compositional information associated with the attenuation of the incident beam .…”

Section: Introductionmentioning

confidence: 98%

“…[21,27,[30][31][32][33] Among the variousi nvestigative approaches, three-dimensional imaging at the micro-and nanoscale may actually shed light on the particle evolution throughout the lithium-exchange process and reveal crucial morphological parameters for electrode modelling, such as the phase volumef raction and the particle size distribution. [34][35][36] In particular, X-ray nano-computed tomography (CT) enablesadetailed reconstruction of the spatiald istribution of the various electrode components [37] and provides useful qualitative compositional information associated with the attenuation of the incident beam. [38] Insightsi nto the displacementp rocess may pave the way for improved performance by aiming at effective employment of metal oxides as anodes in efficient and stable full-cells, which is considered essential to demonstrate the applicability of this class of materials.…”

Section: Introductionmentioning

confidence: 99%

X‐ray Nano‐computed Tomography of Electrochemical Conversion in Lithium‐ion Battery

et al. 2019

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“…As the CBD has a very low x-ray cross section compared to the typical cathode active materials, it is difficult to resolve this phase with XCT. While recent studies that have attempted to resolve this phase by adding additives with high x-ray cross sections [69] or with ad-vanced x-ray techniques [70] show much promise, they are still insufficient for direct use in image-based simulations. Other approaches to image the binder suffer from small fields of view or are only 2D, limiting their direct use at the mesoscale [30,33,[71][72][73][74][75].…”

Section: Introductionmentioning

confidence: 99%

Electrode Mesoscale as a Collection of Particles: Coupled Electrochemical and Mechanical Analysis of NMC

Ferraro¹,

Trembacki²,

Brunini³

et al. 2019

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Battery electrodes are composed of polydisperse particles and a porous, composite binder domain. These materials are arranged into a complex mesostructure whose morphology impacts both electrochemical performance and mechanical response. We present image-based, particle-resolved, mesoscale finite element model simulations of coupled electrochemical-mechanical performance on a representative NMC electrode domain. Beyond predicting macroscale quantities such as half-cell voltage and evolving electrical conductivity, studying behaviors on a per-particle and per-surface basis enables performance and material design insights previously unachievable. Voltage losses are primarily attributable to a complex interplay between interfacial charge transfer kinetics, lithium diffusion, and, locally, electrical conductivity. Mesoscale heterogeneities arise from particle polydispersity and lead to material underutilization at high current densities. Particle-particle contacts, however, reduce heterogeneities by enabling lithium diffusion between connected particle groups. While the porous composite binder domain (CBD) may have slower ionic transport and less available area for electrochemical reactions, its high electrical conductivity makes it the preferred reaction site late in electrode discharge. Mesoscale results are favorably compared to both experimental data and macrohomogeneous models. This work enables improvements in materials design by providing a tool for optimization of particle sizes, CBD morphology, and manufacturing conditions.

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Three-dimensional image based modelling of transport parameters in lithium–sulfur batteries

Abstract: A sulfur electrode was imaged with X-ray micro and nano computed tomography for the modelling of effective molecular diffusivity and electrical conductivity through flux based simulations.

Cited by 30 publications

References 44 publications

Developments in X-ray tomography characterization for electrochemical devices

Developments in X-ray tomography characterization for electrochemical devices

X‐ray Nano‐computed Tomography of Electrochemical Conversion in Lithium‐ion Battery

Electrode Mesoscale as a Collection of Particles: Coupled Electrochemical and Mechanical Analysis of NMC

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