High-throughput 3D reconstruction of stochastic heterogeneous microstructures in energy storage materials

Abstract

Stochastic heterogeneous microstructures are widely applied in structural and functional materials, playing a crucial role in determining their performance. X-ray tomography and focused ion beam serial sectioning are frequently used methods to reconstruct three-dimensional (3D) microstructures, yet are demanding techniques and are resolution-limited. Here, a high-throughput multi-stage 3D reconstruction method via distance correlation functions is developed using a single representatively large-sized 2D micrograph for stochastic microstructures, and verified by X-ray micro-tomography datasets of isotropic and anisotropic solid oxide fuel cell electrodes. This method provides an economic, easy-to-use and high-throughput approach for reconstructing stochastic heterogeneous microstructures for energy conversion and storage devices, and can readily be extended to other materials.

Pores for thought: generative adversarial networks for stochastic reconstruction of 3D multi-phase electrode microstructures with periodic boundaries

“…The ability of the DC-GAN to generate periodic structures has potentially profound consequences for the simulation of electrochemical processes at the microstructural scale. Highly coupled, multiphysics simulations are inherently computational expensive 58,59 , which is exacerbated by the need to perform them on volumes large enough to be considered representative. To make matters worse, the inherent non-periodic nature of real tomographic data, combined with the typical use of "mirror" boundary conditions means that regions near the edges of the simulated control volume will behave differently from those in the bulk.…”

Guiding the Design of Heterogeneous Electrode Microstructures for Li‐Ion Batteries: Microscopic Imaging, Predictive Modeling, and Machine Learning

“…Reproduced with permission. [113] Copyright 2019, Springer Nature. d) Physics-inspired Monte Carlo method for electrode.…”

“…Pixel/voxel swapping methods are applicable to the reconstruction of general random media. Zhang et al [113] reconstructed the anisotropic microstructures of Ni-YSZ electrodes for solid oxide fuel cells by swapping voxels using the simulated annealing algorithm (Figure 9c). The optimization objective is to match the target two-point correlation function.…”

“…c) Voxel swapping by optimization. Reproduced with permission [113]. Copyright 2019, Springer Nature.…”

Analysis of mass transport in solid oxide fuel cells using a thermodynamically consistent model

“…Moreover, the finite volume method is also suitable for solving partial differential equations for the SOFC mechanism 10 . In the microscope inside a single cell, methods like numerical 3D simulations can be used to simulate the structure of the porous electrode and the relation between structure and performance 11,12 …”