Projects SFB/Transregio 103
C2 Ab initio simulation of diffusion and segregation of alloying elements in the γ/γ’-microstructure of superalloys
In the third funding period of the SFB/TR103 project C2 focusses on elemental diffusion processes within the γ/γ’-microstructure. The energetics of these processes are obtained from electronic structure calculations and are subsequently used as input to atomistic scale kinetic simulations. From these simulations macroscopic properties, such as diffusion coefficients or segregation profiles, can be extracted.