The first –principles study on the elasticity of Ti1-xVxC (x=0~1) materials

Abstract:

The lattice constants, elastic properties and electronic density of Ti1-xVxC(x=0,0.1,0.2,0.3,0.4,0.5,0.75,1)were calculated using the first-principles method on the density functional theory, and the calculated results were in good agreement with other’s works. It was found that the lattice constant of Ti1-xVxC got smaller with the content of vanadium decreasing. And Ti0.5V0.5C belonged the best mechanical properties with bulk modulus 282.41GPa, shear modulus 229.01GPa and the ratio of G/B 0.682. It could be found that all of the Ti1-xVxC were conductive, and there were hybridization effect for Ti1-xVxC except VC. It might be the responsible for the change of mechanical properties of Ti1-xVxC.

Key words:first-principles; density functional theory; titanium-vanadium carbides; elastic properties.