Simulation of segregation and ordering at CCSS surfaces (A03)

• Subject Area: Thermodynamics and Kinetics as well as Properties of Phases and Microstructure of Materials
• Term: since 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 506711657

Multinary alloys rarely are ideal solid solutions. In the volume short-range order may be significant. At surfaces, segregation may completely change the composition and order of the first few atomic layers. We will simulate segregation and ordering at CCSS surfaces with accurate and fast machine learning interatomic potentials. The results of the simulations will be fed back into alloy screening and optimisation in project A01 in order to generate the best CCSS surface for catalytic processes.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1625: Atomic-scale understanding and design of multifunctional compositionally complex solid solution surfaces
• Applicant Institution: Ruhr-Universität Bochum
• Project Head: Professor Dr. Ralf Drautz, since 1/2024