First Principles Calculation of Mechanical and Electronic Properties of Cu,Mg,Ni,Ti,V Doped Fe₃Al

The elastic constants, Poisson's ratio and density of states of intermetallic compound Fe₃Al before and after doping alloy elements were calculated by the first principle method based on density functional theory, and the effects of different alloy elements on the mechanical and electrical properties and density of states of intermetallic compound Fe₃Al were analyzed. The results show that Ni and Mg can improve the plasticity of Fe₃Al. Cu, Ti and V can increase the brittleness of Fe₃Al. The covalent and structural stability of the three compounds with the highest toughness are Fe₁₂MgAl₃> Fe₁₁NiAl₄> Fe₁₁MgAl₄. Mg doping reduces the ionic bond between Fe-Al, while Ni doping enhances the ionic bonding between Fe and Al.