Abstract
The stability, elastic and electronic properties of titanium aluminide compounds have been systematically studied by the first-principles calculation. The calculated lattice parameters are consistent with the results found in the literature. The three Ti-Al binary compounds are thermodynamically stable intermetallics depending on their negative formation enthalpy. It has been found that the Ti-Al binary compounds are composed of both metallic and covalent bonds. Elastic properties revealed that these alloys are more resistant to deformation along the a- and c-axis. Besides, the (001)[100] deformation would be easier than (010)[100] deformation for these alloys. The results found in this chapter give a reliable reference for the design of novel Ti-Al binary alloys.
Highlights
Titanium aluminide-based alloys (TiAl) have attracted more attention as a potential coating material for high-temperature structural applications
TiAl intermetallic compounds suffer from low ductility and toughness at room temperature, which seriously limits their broad range of applications [7]
We summarized the calculated results of TiAl intermetallic compounds using density functional density (DFT)
Summary
Titanium aluminide-based alloys (TiAl) have attracted more attention as a potential coating material for high-temperature structural applications. They have many applications in engineering due to their high melting points, high tensile strength, good stiffness, low density, high corrosion, and oxidation resistance at elevated temperature [1–3]. A study of fundamental properties such as the nature of interatomic bonding, the stability of crystal structures, elastic properties, dislocations, grain boundaries, interfaces, as well as point defects and diffusion are warranted to gain more insight into the behavior of these intermetallic alloys under high temperatures [8]. TiAl intermetallic compounds represent a good model system for studying radiation effects in ordered metallic alloys for future engineering applications. We summarized the calculated results of TiAl intermetallic compounds using density functional density (DFT)
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