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
