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Potentially superhard $W_{1-x}Zr_xB_2$ polymorph hP6-P6$_3$/mmc-$WB_2$ withzirconium doping in the range of x=0.0-0.25 was thoroughly analyzed within theframework of first-principles density functional theory from the structural andmechanical point of view. The obtained results were subsequently compared withproperties of material deposited by magnetron sputtering method. All predictedstructures are mechanically and thermodynamically stable. Due to theoreticalcalculations zirconium doping reduces hardness and fracture toughness $K_{IC}$of $WB_2$. Deposited films are characterized by greater hardness $H_v$ butlower fracture toughness $K_{IC}$. The results of experiments show that notonly solid solution hardening is responsible for strengthening of predicted newmaterial but also change of microstructure, Hall-Petch effect and boronvacancies.

Effect of zirconium doping on mechanical properties of $W_{1-x}Zr_xB_2$ on the base of ab initio calculations and magnetron sputtered films