General Prediction of Interface Chemical Bonding at Metal–Oxide Interface with the Interface Reaction Considered
Michiko Yoshitake
TL;DR
This paper introduces a new method to predict chemical bonding at metal-oxide interfaces, considering interface reactions and expanding the range of oxides analyzed.
Contribution
The novel contribution is a prediction method that considers interface reactions, now implemented in the InterChemBond software for 83 oxides.
Findings
The method now supports predictions for 83 oxides, including 29 with single stable valence.
The interface reaction is now considered in the prediction of chemical bonding at metal-oxide interfaces.
The updated method and principles are implemented in the InterChemBond software.
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, Al2O3, SiO2, Cr2O3, ZnO, Ga2O3, Y2O3, ZrO2, CdO, La2O3, and HfO2—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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Taxonomy
TopicsMachine Learning in Materials Science · Inorganic Chemistry and Materials · X-ray Diffraction in Crystallography