Local Lattice Distortion in High-Entropy Carbide Ceramics
Huijuan Ge, Chengfeng Cui, Hongquan Song, Fuyang Tian
Abstract
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.
Topics & Concepts
Atomic radiusMaterials scienceLattice (music)CeramicCarbideSilicon carbideAb initioEnthalpyCondensed matter physicsMolecular physicsThermodynamicsChemistryPhysicsMetallurgyQuantum mechanicsAcousticsHigh Entropy Alloys StudiesAdvanced materials and compositesMetal and Thin Film Mechanics