Elastic and electronic properties of partially ordered and disordered Zr(C1−N ) solid solution compounds: A first principles calculation study

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

“…The model dependence of the bulk modulus is small compared with the shear and Young's moduli. This reflects the fact that the bulk modulus is mainly influenced by the valence electron density rather than by other chemical properties, such as bonding characteristics: TaC has one more valence electron than HfC. Similar behavior of the bulk modulus has been observed in other transition metal composite systems …”

“…The higher cohesive energies given by GGA-PBEsol compared with GGA-PBE reflect over bind manner of the GGA-PBEsol, which are shown in the equilibrium lattice parameter calculations. 17,18 In addition, the tiny differences in the formation and cohesive energies between the models (supercells and SQSs) demonstrate the high accuracy of our calculated results and the small dependence of atomic configuration on the stability and bond strength, due to the atomic similarity of Hf and Ta.…”

“…The random distribution was also represented in the SQS models, and Figure C,D show the SQS models of (Hf 0.75 Ta 0.25 )C and (Hf 0.5 Ta 0.5 )C, respectively. Although the apparent crystal structures (space groups) of the SQS models are P1 and Pm, which are different from the original cubic (Fm‐3m) structure, the results from the SQS models have previously yielded reliable results in transition metal carbide systems not only for elastic properties, but also for thermodynamic and electronic properties . In the present work, results from the unit cell, supercell, and SQS models were compared to improve the reliability of the results.…”

“…the original cubic (Fm-3m) structure, the results from the SQS models have previously yielded reliable results in transition metal carbide systems not only for elastic properties, but also for thermodynamic and electronic properties. 17,20,29,32 In the present work, results from the unit cell, supercell, and SQS models were compared to improve the reliability of the results. The lattice parameters of the composite, (Hf 1−x Ta x )C, show a linear decrease with increasing TaC, x, content in the composites.…”

First-principles calculations of the phase stability and the elastic and mechanical properties of η-phases in the WC–Co system

“…Previous studies have explained the overall elastic and mechanical properties in terms of electronic structures [45,46]. Therefore, we calculated the electronic density of states (DOS, Fermi level (0 eV) than WC (Fig.…”