Local Lattice Distortion in High-Entropy Carbide Ceramics

Using the ab initio calculations, we study the lattice distortion of HfNbTaTiVC5, HfNbTaTiZrC5 and MoNbTaTiVC5 high-entropy carbide (HEC) ceramics. Results indicate that the Bader atomic radius and charge transfer in HECs is very close to those from binary carbide. The degree of lattice distortion strongly depends on the alloying element. The Bader atomic radius can excellently describe the lattice distortion in HEC. Further, the corresponding atomic radius and formation enthalpy of binary carbides may be indicators to predict the single-phase HECs.

Automated summary

The lattice distortion of high-entropy carbide ceramics is closely related to the alloying elements, with the Bader atomic radius being an effective descriptor of this distortion. Furthermore, the atomic radius and formation enthalpy of binary carbides may serve as indicators for predicting the formation of single-phase high-entropy carbides.