Ab initio thermodynamics of defect phases (C05)

• Subject Area: Thermodynamics and Kinetics as well as Properties of Phases and Microstructure of Materials
• Term: since 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 409476157

In project C05 numerically efficient and precise ab initio methods will be developed to elucidate 0D-2D defect phases in Ni-X solid solutions and Ni-X intermetallic phases. In particular, the role of magnetism on the stability and bonding state of segregation atoms will be investigated. Besides the formation of defect phases by substitution atoms, defect phases formed with interstitial atoms (hydrogen) will also be considered.

• 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: Dr. Tilmann Hickel; Dr. Jan Janssen