High-throughput generation of potential energy surfaces for solid interfaces

Autor(en)

Michael Wolloch, Gabriele Losi, Omar Chehaimi, Firat Yalcin, Mauro Ferrario, Maria Clelia Righi

Abstrakt

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(en)

Computergestützte Materialphysik

Externe Organisation(en)

Università di Bologna, Università degli Studi di Modena e Reggio Emilia

Journal

Computational Materials Science

Band

207

Anzahl der Seiten

10

ISSN

0927-0256

DOI

https://doi.org/10.1016/j.commatsci.2022.111302

Publikationsdatum

05-2022

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Schlagwörter

ASJC Scopus Sachgebiete

Mechanics of Materials, Computational Mathematics, Allgemeine Physik und Astronomie, Allgemeine Chemie, Allgemeine Materialwissenschaften, Allgemeine Computerwissenschaft

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/10105def-9ed0-4846-addc-5372d16b2b07