Impact of C/N Ratio within Armchair Chains on the Stability, Mechanical and Electronic Properties of Ticxn4-X: Using First-Principles Calculation

The stabilities, mechanical and electronic properties of TiCxN4-x are calculated and discussed in this paper. Using the first principle calculations, the influence of C/N ratio on mechanical properties and stability are investigated in detail. Notably, calculations show that the Pbcn TiC2N2 structure is thermodynamic, mechanical and dynamic at ambient condition, due to the fact that the strong interaction between C–N bonds is beneficial to improving the stability, combined with the results of density of state and the charge density difference. Analysis of mechanical properties indicates that the hardness of TiCxN4-x will increase with the C/N ratio increasing, instead material ductility reduces. Herein, the new 1:4 stoichiometry for Ti-based structure is predicted to pave the way to facility the future application of Titanium carbonitride materials.