The stability, mechanical properties and electronic structure of (Ti_yM_1-y)(C,N) with different M atoms(M = W, Mo, Cr, Ta) and amonts are theoretically studied by Density Functional Theory (DFT). The calculated results of the stability of (Ti_yM_1-y)(C,N) suggest that M atom prefer to bond with C atom and occupy the metal atomic site surrounding by C atom in (Ti_yM_1-y)(C,N) during the solid solution process. The calculated results of structures of (Ti_yM_1-y)(C,N) supercell with different amount of M atom elucidate that appropriate W/Mo addition can slight shrink the lattice and Cr addition can distinctly play the same role, but Ta atom in (Ti_yM_1-y)(C,N) plays a contrary role. The calculated mechanical properties and electronic structures of (Ti_yM_1-y)(C,N) show that W/Mo addition can improve mechanical properties of (Ti_yM_1-y)(C,N) due to the strong polar covalent bond between W/Mo and C atoms and mechanical properties of (Ti_yCr_1-y)(C,N) deteriorates can be attributed to the weak covalent bond between Cr and C atom. Meanwhile, strong TaC covalent bond can improve mechanical properties of (Ti_yM_1-y)(C,N) under appropriate Ta addition, excessive existence of Ta atom can rob electrons from TiC bonds to weaken them, which is harmful to mechanical properties of (Ti_yM_1-y)(C,N).

利用密度泛函理论(DFT)从理论上研究了具有不同M原子(M = W, Mo, Cr, Ta)和amonts的(Ti _y M _1-y )(C,N)的稳定性、力学性能和电子结构。(Ti _y M _1-y )(C,N)稳定性的计算结果表明，M原子更喜欢与C原子键合并占据(Ti _y M _1-y )( Ti _y M _1-y )( C,N) 在固溶过程中。(Ti _y M _1-y)(C,N) 具有不同 M 原子量的超晶胞表明，适当的 W/Mo 添加可以使晶格略微收缩，而 Cr 添加可以明显起到相同的作用，但 (Ti _y M _1-y )(C, N) 起到相反的作用。(Ti _y M _1-y )(C,N) 的力学性能和电子结构计算表明，W/Mo 的添加可以改善 (Ti _y M _1-y )(C,N) 的机械性能，因为它具有强极性。 W/Mo 和 C 原子之间的共价键和 (Ti _y Cr _1-y )(C,N) 的机械性能恶化可归因于 Cr 和 C 原子之间的弱共价键。同时，强TaC共价键在适当的Ta添加下可以提高(Ti _y M _1-y )(C,N)的力学性能，Ta原子的过量存在会抢夺Ti C键中的电子使其弱化，这对( Ti _y M _1-y )(C,N)。