First-principles quantum molecular dynamics study of Ti _<i>x</i> Zr _{1− <i>x</i>} N(111)/SiN _<i>y</i> heterostructures and comparison with experimental results

Abstract

systems. During annealing, the hardness of the best series samples was increased from (39.6 ± 1.4) to 53.6 GPa, which seemed to indicate that a spinodal segregation along grain interfaces was finished. A maximum hardness of 40.8 GPa before and 55 GPa after annealing in air at 500 °C was observed for coatings with a concentration of elements of Si≽ (7-8) at.%, Ti ≽ 22 at.% and Zr ⩽ 70 at.%.