From experimental and atomistic simulation data to Calphad assessments (T01*)

• 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 409476157

Transfer project T01n aims to create a prototype workflow using Calphad Optimizer to make experimental and simulation data accessible. The workflow includes filtering relevant data from electronic laboratory notebooks and Pyiron databases. Concepts for describing defect phase stabilities in Calphad Optimizers will be developed and compared with simulations at atomic scale. The project will demonstrate how data can be made easily accessible for Calphad assessments and improve data sharing in the Calphad community beyond the public use of databases.

• DFG Programme: Collaborative Research Centres (Transfer Project)
• 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; Professor Dr. Ulrich Kerzel