High-throughput simulations of dislocation and grain boundary defect phases (A02)

• Subject Area: Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale
• Term: since 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 409476157

The aim of A02 is to understand defect phases at the atomic level and their effects on mechanical properties using atomistic simulations. For this purpose, existing EAM potentials as well as the atomic cluster expansion potentials developed in project A06 will be used. In project A02, not only primary defects but also secondary defects and their influence on the formation and mobility of defect phases will be investigated.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1394: Structural and Chemical Atomic Complexity: From Defect Phase Diagrams to Material Properties
• Applicant Institution: Rheinisch-Westfälische Technische Hochschule Aachen
• Project Heads: Professor Dr.-Ing. Erik Bitzek; Julien Guénolé, Ph.D., until 1/2021; Professor Dr. Jörg Neugebauer