Comparison of Hydrogen Adsorption on Diamond and Graphite Surfaces

Abstract

We release a computational protocol to calculate two intrinsic tribological properties of solid interfaces from first principles, namely the adhesion energy, γ and the ideal interfacial shear strength, τ. These properties, which correspond to the energy required to separate two surfaces from contact and to the static friction force per unit area, respectively, are ruled by physical/chemical interactions between the surfaces in contact. First principles calculations based on Density Functional Theory (DFT) can accurately describe surface-surface interactions, offering the possibility to characterize the adhesive and shear strengths of materials in silico. We implemented the computational protocol as an AiiDA workflow (WF) that allows to obtain the γ and τ figures of merits in a high throughput manner. The software we produced uses a simple input file and most computational parameters determined automatically. To our best knowledge, this is the first time a high throughput approach has been used in tribology.