Structure evolution and mechanical properties of Al-alloyed tantalum diboride films prepared by magnetron sputtering co-deposition

Alloying of transition metal diborides with other metals seems to be a suitable way to maintain their excellent mechanical properties under high-temperature loads. Here, we focus on the perspective tantalum diboride (TaB2) hard film, where we investigate the effect of aluminum alloying on the thermally induced structural evolution and mechanical properties of α-Ta1−xAlxB2 using a combination of density functional theory and experiments. Ab initio calculations predict a strong tendency toward the spinodal phase decomposition of the α-TaAlB2 solid solution into isostructural binaries in the entire concentration range at T = 0 K. However, an increase in temperature (T > 773 K) leads to stabilization of the α-Ta1−xAlxB2 solid solution at x < 0.5. The experimental results of magnetron co-sputtered Ta0.75Al0.25B2.14 and Ta0.69Al0.31B2.16 films with aluminum concentrations of 8 and 12.5 at. %, respectively, confirm the insolubility of aluminum in the TaB2 phase. The structure has a nanocomposite character formed by α-TaB2 nanofilaments surrounded by an Al-rich tissue phase. The films are structurally stable up to 1200 °C, but Al atoms already begin to diffuse from the boundary regions when the temperature exceeds 1000 °C. Al alloying causes a decrease in hardness, since the hardness of the reference as-deposited TaB1.21, Ta0.75Al0.25B2.14, and Ta0.69Al0.31B2.16 films is 34, 28, and 27 GPa, respectively. Exposing the films to high temperatures does not lead to a hardening effect; the hardness of Al-depleted films annealed at a temperature of 1200 °C decreased by approximately 10%. The decrease in Young's modulus from 420 GPa (TaB1.21) to 370 GPa (Ta0.69Al0.31B2.16) indicates a tendency toward the ductile behavior of Al alloyed films under mechanical load.