General method for predicting interface bonding at various oxide - metal interfaces

Yoshitake, Michiko

doi:10.51094/jxiv.192

##article.authors##

Yoshitake, Michiko Research Center for Functional Materials, National Institute for Material Science https://orcid.org/0000-0002-0973-5666

DOI:

https://doi.org/10.51094/jxiv.192

キーワード:

oxide-metal interface、 interface chemistry、 thermodynamic equilibrium、 prediction software

抄録

Interface termination bonding between metal oxide and metals is discussed from a viewpoint of thermodynamics. The method of interface termination prediction proposed by the authors for Al₂O₃/metal and ZnO/metal interfaces is extended for general interface between metal-oxide and metals. Information on interface bonding was extracted by carefully examining experimental results and first-principles calculations in references. It is demonstrated that interface termination bonding can be predicted by extending the method to oxide-metal interfaces in general. The method uses only basic quantities of pure elements and the formation enthalpy of oxides. Therefore, it can be applied for most of metals (including elemental semiconductors) in the periodic table and metal-oxides having one stable valence. The method is implemented as a software and can be used for free of charge.

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General method for predicting interface bonding at various oxide - metal interfaces

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