High-throughput generation of potential energy surfaces for solid interfaces

• Published in: Computational materials science Vol. 207; p. 111302
• Main Authors: Wolloch, Michael, Losi, Gabriele, Chehaimi, Omar, Yalcin, Firat, Ferrario, Mauro, Righi, Maria Clelia
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.05.2022
• Subjects: Density functional theory; High-throughput; Interfaces; Potential energy surface; Tribology; High-throughput; Interfaces; Potential energy surface; Density functional theory; Tribology
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2022.111302

A robust, modular, and ab initio high-throughput workflow is presented to automatically match and characterize solid–solid interfaces using density functional theory calculations with automatic error corrections. The potential energy surface of the interface is computed in a highly efficient manner, exploiting the high-symmetry points of the two mated surfaces. A database is automatically populated with results to ensure that already available data are not unnecessarily recomputed. Computational parameters and slab thicknesses are converged automatically to minimize computational cost while ensuring accurate results. The surfaces are matched according to user-specified maximal cross-section area and mismatches. Example results are presented as a proof of concept and to show the capabilities of our approach that will serve as the basis for many more interface studies. [Display omitted] •A workflow to compute potential energy surfaces of hetero-interfaces is presented.•Computational parameters and slab thicknesses are converged automatically.•The slabs are matched and strained according to their relative stiffness.•The PESs are sampled by utilizing unique combinations of high-symmetry positions.•Results are collected in an easily shareable and query-able database.