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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 14: Mechanical Properties and Alloy Design: e.g. Light-Weight, High-Temperature, Multicomponent Materials (joint session MM/KFM)

KFM 14.1: Vortrag

Mittwoch, 20. März 2024, 11:45–12:00, C 230

Atomic cluster expansion for binary Ag-Pd alloys — Yanyan Liang, •Matous Mrovec, Yury Lysogorskiy, and Ralf Drautz — ICAMS, Ruhr-Universität Bochum, 44801 Bochum, Germany

Binary alloys of silver and palladium have recently attracted increased attention due to their applications 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 as well as large scale simulations of mechanical properties. In this work, we present an atomic cluster expansion (ACE) parameterized for Ag-Pd with ab-initio accuracy. We show that the ACE parametrization provides an accurate description of the elastic, structural and thermodynamic properties of both elements as well as their compounds. We demonstrate the computational efficiency and the applicability of the developed potential for atomistic simulations of complex phenomena in elemental as well as Ag-Pd systems.

Keywords: atomic cluster expansion; palladium; silver; atomistic simulation; catalysis