Electronic structures and materials properties calculations of Ni and Ni-based superalloys

This chapter begins an Integrated Computational Materials Engineering (ICME) discussion about face-centered cubic (FCC) materials with a focus on nickel (Ni) and particularly on Ni-base superalloys, comprised primarily of Ni and up to ten other alloying elements. The first application is to the CALculation of PHAse Diagram (CALPHAD approach) to demonstrate how thermodynamic databases can be supplemented with electronic structure calculations to better predict phase stability in Ni alloy systems. The second application involves utilizing a secondary creep rate model to ultimately rank the effectiveness of elements that can be used to improve Ni-base superalloys. The chapter shows that first-principles calculations based on density functional theory (DFT) can lay the groundwork for Ni-base superalloy design at higher length scales. It demonstrates the wide variety of types of data generated by first-principles calculations, from bulk thermodynamic data, to mechanical properties, to kinetic properties.