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General Prediction of Interface Chemical Bonding at Metal-Oxide Interface with the Interface Reaction Considered
1National Institute for Material Science, Tsukuba 305-0047, Japan.
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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