Free software for general prediction of interface chemical bonding at metal – oxide interface: InterChemBond - updated
DOI:
https://doi.org/10.51094/jxiv.339Keywords:
metal – oxide interface, interface chemistry, thermodynamic equilibrium, interface reaction, prediction softwareAbstract
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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Submitted: 2023-03-22 12:40:32 UTC
Published: 2023-03-23 08:25:20 UTC
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Michiko Yoshitake
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