Stability and elastic properties of NbxCy compounds

Abstract

Density functional theory (DFT) is applied to investigate the stability and mechanical properties of NbxCy compounds. The structures of NbxCy compounds are optimized, and the results are in good agreement with previous work. The calculated results of the cohesive energy and the formation enthalpy of NbxCy show that they are thermodynamically stable structures, except for Pmc21-Nb2C. The mechanical properties such as the bulk modulus, Young's modulus, the shear modulus, and Poisson's ratio are obtained by Voigt—Reuss—Hill approximation. The results show that the Young's modulus and shear modulus of NbC are larger than other NbxCy compounds. The mechanical anisotropy is characterized by calculating several different anisotropic indexes and factors, such as universal anisotropic index (AU), shear anisotropic factors (A1, A2, A3), and percent anisotropy (AB and AG). The surface constructions of bulk and Young's moduli are illustrated to indicate the mechanical anisotropy. The hardness of NbxCy compounds is also discussed in this paper. The estimated hardness for all NbxCy compounds is less than 20 GPa.