The elastic properties and electronic properties of MxNy (M = Ti, Zr) TiN, Ti₂N, Zr₃N₄, ZrN with different structures have been investigated using density functional theory. Through the calculation of the elastic constants, it was found that all of these structures meet the mechanical stability except for ZrN with space group P6₃mc. Their mechanical properties are studied by a comparison of various parameters. The stiffness of TiN is larger than that of ZrN with space group Fm 3 ¯ m. Ti₂N's stiffness with space group I4₁/amdz is larger than Ti₂N with space group P4₂/mnm. Zr₃N₄'s stiffness with space group Pnam is largest in three structures of Zr₃N₄. TiN, Ti₂N and ZrN are non-central force, Zr₃N₄ is central force. TiN and ZrN with space group Fm 3 ¯ m are brittle, and TiN is brittler than ZrN with space group Fm 3 ¯ m. The two kinds of Ti₂N are brittle and Ti₂N with space group I4₁/amdz is larger. Three structures of Zr₃N₄ are tough and Zr₃N4 with space group I 4 ¯ 3d is the toughest. Meanwhile, the electronic properties of TiN, Ti₂N, Zr₃N₄ and ZrN were calculated, possible superconducting properties of the studied materials were predicted.
Keywords: MxNy (M = Ti; Zr); elastic properties; electronic properties; first principles calculations.