Study on Modifying Mechanical Properties and Electronic Structure of Aerospace Material γ-TiAl Alloy

γ-TiAl alloy is a lightweight high-temperature structural material, featuring low density, excellent high-temperature strength, creep resistance, etc. It is a key material in the aerospace field. However, the essential defects of γ-TiAl alloys, such as poor room-temperature plasticity and low fracture toughness, have become the biggest obstacles to their practical application. Therefore, in this paper, the physical mechanism of modification of the mechanical properties and electronic structure of γ-TiAl alloys by doping with Sc, V, and Si was investigated by using the first-principles pseudopotential plane wave method. This paper specifically calculates the geometric structure, phonon spectrum, mechanical properties, electron density of states, Mulliken population analysis, and differential charge density of γ-TiAl alloys before and after doping. The results show that after doping, the structural parameters of γ-TiAl have changed significantly, and the doping models all have thermodynamic stability. The B, G, and E values of the doped system are, respectively, within the range of 94–112, 57–69, and 143–170 GPa, indicating that the material’s ability to resist compressive deformation is weakened. Moreover, the B/G values change from 1.5287 to 1.6350, 1.7279, and 1.6327, respectively, and a transformation from brittleness to plasticity occurs. However, it is still lower than the critical value of 1.75, indicating that the doped γ-TiAl alloy material retains its high-strength characteristics while also exhibiting a certain degree of toughness. The total elastic anisotropy index of the doped system increases, and the degree of anisotropy of mechanical behavior significantly increases. The total electron density of states diagram indicates that γ-TiAl alloys possess conductive properties. The covalent interactions between doped atoms and adjacent atoms have been weakened to varying degrees, which is manifested as a significant change in the charge distribution around each atom. The above results indicate that the doping of Sc, V, and Si can effectively tune the mechanical properties and electronic structure of γ-TiAl alloys.