Free software for general prediction of interface chemical bonding at metal – oxide interface: InterChemBond - updated

Yoshitake, Michiko

doi:10.51094/jxiv.339

##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.339

キーワード:

metal – oxide interface、 interface chemistry、 thermodynamic equilibrium、 interface reaction、 prediction software

抄録

The updated functions of a free software for general prediction of interface chemical bonding at metal – oxide interface, InterChemBond, is reported. So far, the interface between pure metal or alloy and 19 oxides without considering interface reaction was implemented in InterChemBond. With the current update, the number of oxides available for the prediction has become 83 in total, and a new prediction mode that considers interface reactions has been implemented. The principle of the prediction for the added oxides is explained. The principles and formula for predicting interface bonding with considering interface reactions are provided as well as some dump screens of the software.

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The author declares no potential conflict of interests.

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