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 C ₁₂-C ₄₄ indicate that aluminum could significantly increase the ductility of TiC. Meanwhile, the electronic structure calculations reveal that strong p-

SUBMITTER: Cao Z 

PROVIDER: S-EPMC9056961 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature