General Prediction of Interface Chemical Bonding at Metal–Oxide Interface with the Interface Reaction Considered

A method for generally predicting interface chemical bonding at the metal-oxide interface with the interface reaction considered is reported. So far, the interface between pure metal or alloy and 11 oxides-MgO, Al<sub>2</sub>O<sub>3</sub>, SiO<sub>2</sub>, Cr<sub>2</sub>O<sub>3</sub>, ZnO, Ga<sub>2</sub>O<sub>3</sub>, Y<sub>2</sub>O<sub>3</sub>, ZrO<sub>2</sub>, CdO, La<sub>2</sub>O<sub>3</sub>, and HfO<sub>2</sub>-without considering the interface reaction, has been discussed and implemented in the free web-based software product InterChemBond (v2022). Now, the number of oxides available for prediction is 83 in total. Among them, 29 oxides are in one stable valence, and the others are multi-valence. The newly developed prediction method considering the interface reaction is additionally implemented in InterChemBond. The principles and formula for predicting interface bonding while considering interface reactions are provided as well as some screenshots of the software.

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Publication Details

Journal
Materials
Published
2025-06-30
DOI
https://doi.org/10.3390/ma18133096
Primary Topic
Machine Learning in Materials Science
Type
article
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article

General Prediction of Interface Chemical Bonding at Metal–Oxide Interface with the Interface Reaction Considered

Michiko Yoshitake
Materials
Machine Learning in Materials Science
article

General Prediction of Interface Chemical Bonding at Metal–Oxide Interface with the Interface Reaction Considered

Michiko Yoshitake
article en

Abstract

A method for generally predicting interface chemical bonding at the metal-oxide interface with the interface reaction considered is reported. So far, the interface between pure metal or alloy and 11 oxides-MgO, Al<sub>2</sub>O<sub>3</sub>, SiO<sub>2</sub>, Cr<sub>2</sub>O<sub>3</sub>, ZnO, Ga<sub>2</sub>O<sub>3</sub>, Y<sub>2</sub>O<sub>3</sub>, ZrO<sub>2</sub>, CdO, La<sub>2</sub>O<sub>3</sub>, and HfO<sub>2</sub>-without considering the interface reaction, has been discussed and implemented in the free web-based software product InterChemBond (v2022). Now, the number of oxides available for prediction is 83 in total. Among them, 29 oxides are in one stable valence, and the others are multi-valence. The newly developed prediction method considering the interface reaction is additionally implemented in InterChemBond. The principles and formula for predicting interface bonding while considering interface reactions are provided as well as some screenshots of the software.

MaterialsVol. 18(13)
National Institute for Materials Science (JP)
Openalex Percentile: Top 89%
Machine Learning in Materials Science
DOIOpen Access PDFOpenAlex
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General Prediction of Interface Chemical Bonding at Metal–Oxide Interface with the Interface Reaction Considered — Michiko Yoshitake · Materials (2025) | TGRS Research Map | TGRS