ab initio Quantum chemistry of the Fe-Mn-Al-C system (A01)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2007 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 29898171

Ab initio quantum chemistry investigates structural, electronic and magnetic properties of selected phases of the system Fe-Mn-Al-C. The methods employed comprise Density Functional Theory, molecular dynamics as well as subsequent bonding analysis. For this purpose, the project calculates thermodynamic values such as (free) enthalpies of formation in order to understand the structures on an atomistic scale and detect ordering phenomena that are essentially inaccessible by experiments. In the upcoming period the project focuses on the roles of hydrogen and the k-phases.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 761: Steel - Ab Initio. Quantum Mechanics Guided Design of New Fe-based Materials
• Applicant Institution: Rheinisch-Westfälische Technische Hochschule Aachen
• Project Heads: Dr. Jörg von Appen, until 6/2015; Professor Dr. Richard Dronskowski, since 7/2015