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

Chemical interactions between two surfaces in contact play a crucial role in determining the mechanical and tribological behavior of solid interfaces. These interactions can be quantified via the adhesion energy, a measure of the strength by which two surfaces bind together. A precise evaluation of how different species at solid contacts modulates their adhesion would be extremely beneficial for a range of different technological fields. In this work we have used and high-throughput approach to systematically explore the effects of the presence of non-metallic elements, at different concentrations, on the adsorption and adhesion energies of different metallic interfaces. Together with the databases for the adsorption and the adhesion energies, we calculated several other properties such as: charge transferred at the interface, d-band edge shift for the substrate, Bond order and the interfacial density redistribution for the hundreds of systems analyzed. These values were used to define different trends with respect to chemical and concentration parameters that could be useful for the development of engineered interfaces. We noticed how the adsorption of almost all non-metallic elements decreases the adhesion of solid interfaces, particularly Fluorine, Phosphorus and Sulfur. Interestingly, Carbon and Boron were the only two species that increased the adhesion instead.