Electrons Meet Alloy Development: A γ-TiAl-Based Alloy Showcase

Density functional theory is a workhorse of present electronic structure calculations. These are increasingly more applied in materials science as they allow for insight beyond experimental capabilities, testing hypotheses, or isolating various phenomena. Herein, an overview of the applications of the electronic structure calculations applied to extracting alloying trends, which, in turn, leads to refining of alloys, is presented. The topic covers the construction of structural models by properly considering site preference. Next are discussed alloying trends in structural and mechanical properties. The final part deals with microstructure features such as extended defects or multiphase constitutions. The unifying themes of the presented application are compositional trends in properties of lightweight intermetallic gamma-TiAl-based alloys.

Automated summary

Density functional theory is essential in current electronic structure calculations, particularly in its applications in materials science, providing insights beyond experimental capabilities, testing hypotheses, and isolating various phenomena. By extracting alloying trends for alloy refinement and considering site preference in constructing structural models, alloying trends in structural and mechanical properties are discussed, along with microstructure features. This unified theme explores compositional trends in properties of lightweight intermetallic gamma-TiAl-based alloys.