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Chemical interactions between two surfaces in contact play a crucial role indetermining the mechanical and tribological behavior of solid interfaces. Theseinteractions can be quantified via adhesion energy, that is a measure of thestrength by which two surfaces bind together. Several works in literaturereport how the presence of chemisorbed atoms at homo- and heterogeneoussolid-solid interfaces drastically change their proprieties. A preciseevaluation of how different species at solid contacts modulates their adhesionwould be extremely beneficial for a range of different technological fields:from metallurgy to nuclear fusion. In this work we have used andhigh-throughput approach to systematically explore the effects of the presenceof non-metallic elements, at different concentrations, on the adsorption andadhesion energies of different homogeneous metallic interfaces. Together withthe databases for the adsorption and the adhesion energies, we calculatedseveral other properties such as the charge transferred at the interface, thed-band edge shift for the substrate the Bond order and the interfacial densityredistribution for the hundreds of systems analyzed. These values were used todefine different trends with respect to chemical and concentration parametersthat could be useful for the development of engineered interfaces with selectedproperties. In particular we noticed how the substrate with low filling ofd-band are the most prone to adsorb ad-atoms and how the adsorption of almostall non-metallic elements decreases the adhesion energy of solid interfaces,particularly in the case of Fluorine. Carbon and Boron were the only twoad-atoms species that showed an opposite trend increasing the adhesion energyinstead.

Effects of surface chemical modifications on the adhesion of metallic interfaces. An high-throughput analysis