First-principles study on the effects of N and Al doping on the mechanical properties and electronic structures of TiC

Abstract

First-principles calculations are carried out by DFT within the CASTEP plane wave code to investigate the mechanical properties and electronic structure of N and Al doped TiC. The results show that the co-doping of nitrogen and aluminum narrows the lattice constant and nitrogen could enhance the stability of TiC, however, aluminum makes the compound unstable. The calculated elastic constants and elastic moduli reveal that aluminum reduces the elastic constants, bulk modulus B, shear modulus G and Young's modulus E, but nitrogen can enhance them. The results of B/G and C₁₂–C₄₄ indicate that aluminum could significantly increase the ductility of TiC. Meanwhile, the electronic structure calculations reveal that strong p–d covalent bonds exist among C-p, N-p, Ti-d and Al-p states and Al-doping causes DOS peak transfer to a higher energy level and increases the DOS above the Fermi level. The hardness is estimated by a semi-empirical model that is based on the Mulliken overlap population and bond length. The addition of Al sharply reduces the hardness of the TiC-based alloys due to the weakest bond taking a determinative role in the hardness of materials, which is the C–Al bond in those compounds.