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
 

Project Description

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