Dresden 2026 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

MM: Fachverband Metall- und Materialphysik

MM 3: Mechanical Properties and Alloy Design I

MM 3.8: Vortrag

Montag, 9. März 2026, 12:15–12:30, SCH/A215

Phase stability and surface segregation in multinary noble-metal alloys: an atomistic study with universal models — •Quentin Bizot, Matous Mrovec, and Ralf Drautz — Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-University Bochum, 44780 Bochum, Germany

Multinary alloys are complex solid solutions composed of several elements. They rarely behave like ideal solid solutions due to differences in phase stability, atomic size, and crystalline preferences. In bulk, short-range order can therefore be significant, leading to the formation of specific phases or distortions across the lattice. In addition to the effects in the volume, surface segregation affects the order and composition of the few first layers at the surface. A detailed understanding of these effects at the atomic scale is essential to predict and control the distribution and ordering of surface atoms, as well as their influence on material properties.

In this work, we investigate complex solid solutions based on noble metals with atomistic simulations demonstrating the formation of stable phases in the bulk as well as the segregation of specific elements at the surface. For this purpose, we used tailored GRACE model capable of describing interactions for 25 transition metals as well as universal GRACE models trained on diverse datasets.

Keywords: Molecular Dynamics/Monte Carlo; Machine learning interatomic potentials; Phase stability; Surface segregation; Multinary alloys