Local Lattice Distortion in High-Entropy Carbide Ceramics
Huijuan Ge,
Chengfeng Cui,
Hongquan Song,
Fuyang Tian
Affiliations
Huijuan Ge
Beijing Advanced Innovation Center for Materials Genome Engineering, State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083, China
Chengfeng Cui
Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China
Hongquan Song
College of Physics and Telecommunication Engineering, Zhoukou Normal University, Zhoukou 466001, China
Fuyang Tian
Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China
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.
