Regensburg 2025 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 36: Mechanical Properties

MM 36.5: Vortrag

Freitag, 21. März 2025, 11:15–11:30, H23

Atomic Cluster Expansion for Ag-Au-Pd alloys — •Yanyan Liang, Matous Mrovec, Yury Lysoroskiy, and Ralf Drautz — ICAMS, Ruhr-Universität Bochum, Germay

Ternary alloys of Ag-Au-Pd are of technological importance in catalysis and electrical applications. However, the system lacks reliable and efficient interatomic potentials capable of accurately describing structural and thermodynamic properties, particularly for investigating complex segregation and ordering phenomena in bulk systems and nanoclusters. In this work, we present an atomic cluster expansion (ACE) model parameterized for the Ag-Au-Pd system with quantum-level accuracy. We demonstrate that the ACE model provides an accurate description of fundamental properties, including structural stability and thermodynamics, not only for the elemental metals but also for their binary and ternary compounds. Furthermore, we highlight the wide applicability of the ACE model for large-scale atomistic simulations, enabling predictive modeling of complex phenomena.

Keywords: atomic cluster expansion; ternary alloy; atomistic simulations; segregation