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

ABSTRACT: 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 scr

SUBMITTER: Restuccia P 

PROVIDER: S-EPMC10119859 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature