First-principles study, fabrication and characterization of (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramic

TL;DR

This study combines first-principles calculations and experimental methods to design, synthesize, and characterize a new high-entropy ceramic with promising mechanical and thermal properties.

Contribution

It is the first to analyze, fabricate, and characterize (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramic, demonstrating its stability, structure, and enhanced properties.

Findings

Thermodynamically stable above 959 K

Low thermal conductivity of 15.3 W/(m·K) at room temperature

High nanohardness of 30.3 GPa and fracture toughness of 4.7 MPa·m^0.5

Abstract

The formation possibility of a new (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramic (ZHC-1) was first analyzed by the first-principles calculations and thermodynamical analysis and then it was successfully fabricated by hot pressing sintering technique. The first-principles calculation results showed that the mixing enthalpy of ZHC-1 was 5.526 kJ/mol and the mixing entropy of ZHC-1 was in the range of 0.693R-1.040R. The thermodynamical analysis results showed that ZHC-1 was thermodynamically stable above 959 K owing to its negative mixing Gibbs free energy. The experimental results showed that the as-prepared ZHC-1 (95.1% relative density) possessed a single rock-salt crystal structure, some interesting nanoplate-like structures and high compositional uniformity from nanoscale to microscale. By taking advantage of these unique features, compared with the initial metal carbides (ZrC, NbC, TiC and VC), it showed a relatively low thermal conductivity of 15.3 + - 0.3 W/(m.K) at room temperature, which was due to the presence of solid solution effects, nanoplates and porosity. Meanwhile, it exhibited the relatively high nanohardness of 30.3 + - 0.7 GPa and elastic modulus of 460.4 + - 19.2 GPa and the higher fracture toughness of 4.7 + - 0.5 MPa.m1/2, which were attributed to the solid solution strengthening mechanism and nanoplate pullout and microcrack deflection toughening mechanism.