SKM 2023 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 26: Interface Controlled Properties and Nanomaterials: Grain Boundaries and Stability, Spectroscopy and Interatomic Potentials

MM 26.6: Vortrag

Mittwoch, 29. März 2023, 11:45–12:00, SCH A 216

Atomic cluster expansion for Ag-Pd — •Yanyan Liang, Matous Mrovec, Yury Lysogorskiy, and Ralf Drautz — ICAMS, Ruhr-Universität Bochum, Germany

Binary alloys of silver and palladium have recently attracted attention due to their importance in catalysis and nanotechnology. However, the binary Ag-Pd system lacks reliable and efficient interatomic potentials that provide an accurate description of structural and thermodynamic properties, in particular for atomistic simulations of nanoparticles. In this work, we present an atomic cluster expansion (ACE) parametrized for binary Ag-Pd. We show that the Ag-Pd ACE potential provides an ab-initio accurate description of elastic, structural and thermodynamic properties of both, elements as well as their compounds. We demonstrate the computational efficiency and the applicability of our ACE for atomistic investigations of complex phenomena in Ag-Pd nanoparticles.