Abstract
In this paper, the elastic and electronic properties of Metal (M = Co, Cr, Mn, Ni, Sc) - TiAl3 are compared based on the first-principles calculation method based on density functional theory, and the Metal-TiAl3 Mechanical, thermodynamic and electronic properties of TiAl3 intermetallic compounds. The results of mechanical property calculations show that the structures of Sc-TiAl3 and V-TiAl3 are the most stable. The ability of Sc-TiAl3 to resist volume deformation and shear deformation is larger. The Poisson's ratio ν is less than 0.33, and it can be determined that the calculated compounds are brittle materials (except Ni-TiAl3). Cr-TiAl3 has the largest intrinsic Vickers hardness, while Ni-TiAl3 has the smallest intrinsic Vickers hardness. This study has a significant impact on adjusting the mechanical properties of TiAl3.
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