Structural and elastic properties of TiC_xN_(1-x), TiC_xO_(1-x), TiO_xN_(1-x) solid solutions from first-principles calculations

摘要

The structural, electronic and elastic properties of TiC_xN_(1-x), TiC_xO_(1-x) and TiO_xN_(1-x) alloys have been investigated by using the plane-wave pseudopotential method within the density function theory. The present lattice parameters and bulk modulus of TiC_xN_(1-x) alloys generally follow the Vegard's law. The elastic properties of TiC_xN_(1-x) alloys presented as a function of concentration reveal the anisotropy and ductility. The prediction of elastic properties for TiO_xN_(1-x) alloys has been presented due to the consistency between the calculated results and the experimental results for TiC_xN_(1-x) and TiC_xO_(1-x) alloys. The partial density of states (PDOS) and total density of states (DOS) for the binary and ternary compounds have been obtained, and the metallic behavior of these alloys has been confirmed by the analysis of DOS.