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Although TiAl 3  is widely used in various high-temperature fields, the adjustment of the balance between the strength and ductility of the tetragonal TiAl 3  remains a challenge. To solve the key problem, here, we apply the first-principles method to study the influence of four transition metals (TM = V, Cr and Mo) on the mechanical properties of the tetragonal TiAl 3 . The structural stability of the TM-alloyed TiAl 3  is examined by the impurity formation energy and phonon dispersion. The calculated results show that the TM-doped TiAl 3  is stable at the ground state. In particular, the Mo-alloyed TiAl 3  has better thermodynamic stability than the other TM-alloyed TiAl 3 . Importantly, the alloyed elements enhance the bulk modulus of TiAl 3  because the alloyed elements improve the electronic hybridisation between the Ti atom and the Al atom. Here, the Mo-alloyed TiAl 3  has the highest bulk modulus among the four TM-alloyed TiAl 3 . Furthermore, it is found that the alloyed elements improve the ductility of TiAl 3 .

Adjusting the balance between strength and ductile of the tetragonal TiAl 3 alloy: a first-principles investigation