High-Throughput First-Principles Prediction of Interfacial Adhesion Energies in Metal-on-Metal Contacts

[Image: see text] Adhesion energy, a measure of the strength by which two surfaces bind together, ultimately dictates the mechanical behavior and failure of interfaces. As natural and artificial solid interfaces are ubiquitous, adhesion energy represents a key quantity in a variety of fields ranging from geology to nanotechnology. Because of intrinsic difficulties in the simulation of systems where two different lattices are matched, and despite their importance, no systematic, accurate first-principles determination of heterostructure adhesion energy is available. We have developed robust, automatic high-throughput workflow able to fill this gap by systematically searching for the optimal interface geometry and accurately determining adhesion energies. We apply it here for the first time to perform the screening of around a hundred metallic heterostructures relevant for technological applications. This allows us to populate a database of accurate values, which can be used as input parameters for macroscopic models. Moreover, it allows us to benchmark commonly used, empirical relations that link adhesion energies to the surface energies of its constituent and to improve their predictivity employing only quantities that are easily measurable or computable.