Structural Stability of Topologically Close-Packed Phases: Understanding Experimental Trends in Terms of the Electronic Structure

摘要

Topologically close-packed (TCP) phases in single crystal Ni-based superalloys have a detrimental effect on the mechanical properties. In order to gain a microscopic understanding of the factors that control TCP phase stability, we carry out atomistic calculations based on the electronic structure. In particular, we use a hierarchy of methods that treat the electronic structure at different levels of coarse-graining, i.e. at different levels of computational cost and accuracy.