Non-empirical identification of trigger sites in heterogeneous processes using persistent homology

Scientific Reports
Masao KimuraYasuaki Hiraoka

Abstract

Macroscopic phenomena, such as fracture, corrosion, and degradation of materials, are associated with various reactions which progress heterogeneously. Thus, material properties are generally determined not by their averaged characteristics but by specific features in heterogeneity (or 'trigger sites') of phases, chemical states, etc., where the key reactions that dictate macroscopic properties initiate and propagate. Therefore, the identification of trigger sites is crucial for controlling macroscopic properties. However, this is a challenging task. Previous studies have attempted to identify trigger sites based on the knowledge of materials science derived from experimental data ('empirical approach'). However, this approach becomes impractical when little is known about the reaction or when large multi-dimensional datasets, such as those with multiscale heterogeneities in time and/or space, are considered. Here, we introduce a new persistent homology approach for identifying trigger sites and apply it to the heterogeneous reduction of iron ore sinters. Four types of trigger sites, 'hourglass'-shaped calcium ferrites and 'island'- shaped iron oxides, were determined to initiate crack formation using only mapping data depictin...Continue Reading

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Citations

Mar 14, 2019·Chemical Record : an Official Publication of the Chemical Society of Japan ... [et Al.]·Masao KimuraKen'ichi Kimijima
Aug 3, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Sungyeon Hong, Donghun Kim
Jan 28, 2021·Scientific Reports·Yohei ShimizuHitoshi Washizu
May 20, 2020·Biophysical Journal·Takashi IchinomiyaYasuaki Hiraoka
May 1, 2021·Frontiers in Artificial Intelligence·Anuraag BukkuriIsabel K Darcy

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Methods Mentioned

BETA
transmission
scanning electron microscopy
X-ray
PCA
X-CT

Software Mentioned

LASSO

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