W-doped concentration improved the hardness, elastic modulus, elastic anisotropy and thermodynamic properties of ZrC ultrahigh temperature ceramics

Although ZrC is a promising ultrahigh temperature ceramics due to the high melting point, high strength, high hardness and low density, the improvement of mechanical properties and thermal stability is very significance for it's ultrahigh temperature application. To improve the mechanical and thermodynamic properties of ZrC ultrahigh temperature ceramics, we apply the first-principles calculations to study the influence of W-doped concentration on the structural stability, hardness, elastic modulus, elastic anisotropy and thermodynamic properties of the cubic ZrC ceramics. The calculated results show that three W-doped ZrC are thermodynamic stability. In particular, the calculated impurity formation energy of the W-doped ZrC increases with increasing W concentration. Importantly, the calculated elastic modulus of the W-doped ZrC increases with increasing W concentration. Although the hardness of W-doped ZrC is bigger than the parent ZrC, the hardness of W-3.125 at. % is higher than the W-doped ZrC with the high concentration of W. Naturally, the high hardness and elastic modulus of the W-doped ZrC is that the metal W enhances the localized hybridization between Zr and C, which is demonstrated by the change of Zr-C bond. In addition, the parent ZrC and the W-doped ZrC show excellent elastic anisotropy. Furthermore, the calculated Debye temperature of W-3.125 at.% ZrC is higher than the parent ZrC and the other W-doped ZrC. Therefore, we predict that the W-3.125 at.% ZrC shows excellent mechanical properties and better thermodynamic properties in comparison to the other W-doped ZrC ceramics.