Electrons meet alloy development: A γ-TiAl-based alloy showcase

David Holec, Neda Abdoshahi, Dominik Gehringer, Lukas Hatzenbichler, Amin Sakic, Helmut Clemens

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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 γ-TiAl-based alloys.

Original languageEnglish
Article number2100977
Number of pages14
Journal Advanced engineering materials
Publication statusPublished - 18 Sept 2021

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Publisher Copyright: © 2021 The Authors. Advanced Engineering Materials published by Wiley-VCH GmbH

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