Berlin 2024 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 66: Poster: Nanostructures at Surfaces
O 66.15: Poster
Mittwoch, 20. März 2024, 18:00–20:00, Poster C
Optimization of incommensurate organic/inorganic interface structures to study superlubricity — •Lukas Hörmann1, Johannes J. Cartus2, and Oliver T. Hofmann2 — 1University of Warwick, Coventry, UK — 2Graz University of Technology, Graz, Austria
Friction is a significant source of energy loss in mechanical devices. One way to reduce this loss is by achieving superlubricity * extremely low friction. Conventional wisdom suggests that incommensurate interface structures facilitate superlubricity. Accurately describing friction necessitates precise first-principles modelling of the interface structure, which is particularly challenging for organic/metal interfaces due to their tunability and propensity for incommensurate structures. However, simulations of incommensurate structures require large system sizes making such calculations intractable. We address this challenge by developing a machine-learned interatomic potential capable of accurately determining energies and forces for structures containing thousands to tens of thousands of atoms. With this approach, we quantify the breakdown of low-friction states in incommensurate structures caused by static distortion waves. Furthermore, we extract design principles to engineer incommensurate interface systems that suppress the formation of static distortion waves, enabling lower friction coefficients.
Keywords: Machine-learned interatomic potentials; Superlubricity; Organic/inorganic interface; Density functional theory