Structural and Mechanical Properties of Ti1-XAlxN Studied by <i>Ab Initio</i>

Abstract

Ti1-xAlxN films have been shown to exhibit superior mechanical and thermal properties and are thus widely used for industrial applications. We have studied the structural and mechanical properties of fcc-TiN and fcc-Ti1-xAlxN solid solution (x=0.25 and x=0.5), using first principles calculations based on the density functional theory. These calculations provide the lattice parameter, total energy, cohesive energy, elastic constants, etc, of the TiN lattice and when Al atoms replace Ti atoms in the TiN lattice. With regard to the cohesive energy of TiN and fcc-Ti1-xAlxN, we can obtain that the fcc-Ti1-xAlxN is metastable. Via comparation and analysis, it’s shown that the lattice parameter, cohesive energy and elastic constants decrease with increasing the content of Al. However, ductile behavior is promoted by Al addition.