Regensburg 2022 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 20: Computational Materials Modelling: HEA, Alloys & Nanostructures

MM 20.8: Vortrag

Mittwoch, 7. September 2022, 12:15–12:30, H44

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

Alloys of noble metals, such as silver and palladium, have been regaining attention in recent years due to their importance in nanotechnology and catalysis. However, for the binary Ag-Pd system reliable and efficient interatomic potentials that provide an accurate description of structural and thermodynamic properties are lacking. In this work, we developed a new atomic cluster expansion (ACE) parametrization for both elements Ag and Pd as well as their binary compounds by fitting to a large training set of ab initio data. The resulting ACE potential provides an accurate description for a wide range of fundamental properties, including the equations of states of various phases, elastic moduli, phonon frequencies, transformation paths, and defect energies. The excellent computer efficiency and linear scaling of ACE enable to carry out large-scale molecular dynamics and Monte Carlo simulations to evaluate complex phenomena, such as thermal expansion, melting, diffusion and phase diagrams. Examples of these simulations will be provided to demonstrate the outstanding predictive power of ACE.