Atomistic Modelling and Simulation (AMS)
TCP phase stability in Ni-based superalloys
B. Seiser, T. Hammerschmidt, R. Drautz, D. G. Pettifor.
Proceedings of NATO STO MP AVT 187 'Design, Modelling, Lifing and Validation of Advanced Materials in Extreme Military Environments.', (2012)
Controlling phase stability and precipitation in modern Ni-based superalloys is one of the limiting steps for the development of new alloys. For example, current thermodynamic databases cannot model the formation of topologically close packed (TCP) phases adequately. Therefore a more fundamental knowledge of the relation between structural stability, local crystal topology and bond chemistry could contribute to formulate guidelines for the optimization of complex modern alloys. In this contribution we summarize how a systematic coarse graining of the electronic structure helps to establish an understanding of the stability of topologically close-packed phases in Ni-based superalloys. This contribution is a shortened version of Ref. .