Modern engineering materials such as nickel-based superalloys or high-strength steels contain 10 or more different elements. It is therefore often difficult to clarify the role that the different elements play and hence also difficult to provide guidelines for the systematic improvement of the materials. An intuitive and simplified understanding of the relation between structural stability, local crystal topology and bond chemistry could contribute to formulate rules for the optimization of complex modern alloys.
In this talk I will summarize how a systematic coarse graining of the electronic structure helps to establish relations between the stability, local topology and electronic structure of complex phases. I will focus in particular on topologically close-packed phases in Ni-based superalloys and simplified models of the magnetic contribution to phase stability in iron and steels.
Back to Workshop III: Materials Design in Chemical Compound Space