High-throughput generation of potential energy surfaces for solid interfaces
- Author(s)
- Michael Wolloch, Gabriele Losi, Omar Chehaimi, Firat Yalcin, Mauro Ferrario, Maria Clelia Righi
- Abstract
A robust, modular, and ab initio high-throughput workflow is presented to automatically match and char-acterize 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-syjavascript:void(0);mmetry 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.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- University of Bologna, Università degli Studi di Modena e Reggio Emilia
- Journal
- Computational Materials Science
- Volume
- 207
- No. of pages
- 10
- ISSN
- 0927-0256
- DOI
- https://doi.org/10.1016/j.commatsci.2022.111302
- Publication date
- 05-2022
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Keywords
- ASJC Scopus subject areas
- Mechanics of Materials, Computational Mathematics, General Physics and Astronomy, General Chemistry, General Materials Science, General Computer Science
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/10105def-9ed0-4846-addc-5372d16b2b07