Effect of zirconium doping on the mechanical properties of $$W_{1-x}Zr_{x}B_2$$ on the basis of first-principles calculations and magnetron sputtered films

Abstract Potentially superhard $$W_{1-x}Zr_{x}B_2$$ W 1 - x Z r B 2 polymorphs, hP6-P6 $$_{3}$$ 3 /mmc-WB $$_2$$ and hP3-P6/mmm-WB , were thoroughly analyzed with zirconium doping in the range of x=0-25%, within framework first-principles density functional theory, from both a structural mechanical point view. The obtained results subsequently compared properties material deposited by magnetron sputtering method. All predicted structures are mechanically thermodynamically stable. Theoretical calculations suggest decrease hardness $$H_v$$ H v fracture toughness $$K_{\text {IC}}$$ K IC hP6 phase but no such effect on hP3 phase. It was observed that an additional defect structure significantly weakens strengthens films characterized greater lower toughness. experiments show not only is solid solution hardening responsible for strengthening new also change microstructure, Hall–Petch vacancies.