Bond characteristics, mechanical properties, and high‐temperature thermal conductivity of (Hf1−xTax)C composites

Abstract

AbstractBond characteristics, mechanical properties, and high‐temperature thermal conductivity of ultrahigh‐temperature ceramics (UHTCs), hafnium carbide (HfC), tantalum carbide (TaC), and their solid solution composites, were investigated using first‐principles calculations. Mulliken analyses revealed that Ta formed stronger covalent bonds with C than did Hf. Bond overlap analyses indicated that the Hf–C bond possessed mixed covalent and ionic bond characteristics, compared with the more covalent character of the Ta–C bond. Consequently, the overall elastic properties were enhanced with increasing number of Ta–C bonds in the composites. The overall metallicity of the composites also increased with increasing TaC content; thus, the mechanical properties did not improve monotonically. Our results indicate that adding a small amount of TaC to HfC or vice versa to produce a composite would create a new UHTC with greatly improved elastic and mechanical properties as well as high‐temperature thermal conductivity.