Combining text mining, in situ characterization, and ab initio calculations to rationalize BiFeO3 crystallization pathways

Abdelsamie, Maged; Hong, Kootak; Cruse, Kevin; Bartel, Christopher J.; Baibakova, Viktoriia; Trewartha, Amalie; Jain, Anubhav; Ceder, Gerbrand; Sutter-Fella, Carolin M.

doi:10.1016/j.matt.2023.10.002

Cited by 2 publications

(2 citation statements)

References 37 publications

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“…However, the fact that the inclusion of citric acid in B5 seemed to be the deciding factor leading to an impurity phase (compared to the phase-pure synthesis from B2 without citric acid) indicates that there remains something to be learned about the effects of citric acid on the synthesis pathway in this synthesis space. We recently investigated this effect of citric acid through in situ XRD experiments inspired by our text-mined dataset, as well as through first-principles modeling, leading to a conclusion that the use of citric acid helps mitigate the formation of the Bi 2 Fe 4 O 9 impurity phase through the development of an intermediate bismuth subcarbonate phase …”

Section: Resultsmentioning

confidence: 99%

“…We recently investigated this effect of citric acid through in situ XRD experiments inspired by our text-mined dataset, as well as through first-principles modeling, leading to a conclusion that the use of citric acid helps mitigate the formation of the Bi 2 Fe 4 O 9 impurity phase through the development of an intermediate bismuth subcarbonate phase. 73 …”

Section: Resultsmentioning

confidence: 99%

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Text Mining the Literature to Inform Experiments and Rationalize Impurity Phase Formation for BiFeO₃

Cruse,

Baibakova,

Abdelsamie

et al. 2023

Chem. Mater.

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We used data-driven methods to understand the formation of impurity phases in BiFeO 3 thin-film synthesis through the sol−gel technique. Using a high-quality dataset of 331 synthesis procedures and outcomes extracted manually from 177 scientific articles, we trained decision tree models that reinforce important experimental heuristics for the avoidance of phase impurities but ultimately show limited predictive capability. We find that several important synthesis features, identified by our model, are often not reported in the literature. To test our ability to correctly impute missing synthesis parameters, we attempted to reproduce nine syntheses from the literature with varying degrees of "missingness". We demonstrate how a text-mined dataset can be made useful by informing new controlled experiments and forming a better understanding for impurity phase formation in this complex oxide system.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Text Mining the Literature to Inform Experiments and Rationalize Impurity Phase Formation for BiFeO₃

Cruse,

Baibakova,

Abdelsamie

et al. 2023

Chem. Mater.

Self Cite

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Resistive switching behavior and thermal stability in the flexible BEFO/ZnO/LSMO heterostructure for flexible/wearable electronics

Li,

Liu,

Zong

et al. 2024

Ceramics International

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Combining text mining, in situ characterization, and ab initio calculations to rationalize BiFeO3 crystallization pathways

Cited by 2 publications

References 37 publications

Text Mining the Literature to Inform Experiments and Rationalize Impurity Phase Formation for BiFeO₃

Text Mining the Literature to Inform Experiments and Rationalize Impurity Phase Formation for BiFeO₃

Resistive switching behavior and thermal stability in the flexible BEFO/ZnO/LSMO heterostructure for flexible/wearable electronics

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Combining text mining, in situ characterization, and ab initio calculations to rationalize BiFeO3 crystallization pathways

Cited by 2 publications

References 37 publications

Text Mining the Literature to Inform Experiments and Rationalize Impurity Phase Formation for BiFeO3

Text Mining the Literature to Inform Experiments and Rationalize Impurity Phase Formation for BiFeO3

Resistive switching behavior and thermal stability in the flexible BEFO/ZnO/LSMO heterostructure for flexible/wearable electronics

Contact Info

Product

Resources

About

Text Mining the Literature to Inform Experiments and Rationalize Impurity Phase Formation for BiFeO₃

Text Mining the Literature to Inform Experiments and Rationalize Impurity Phase Formation for BiFeO₃