Ab initio design of elastically isotropic TiZrNbMoVx high-entropy alloys

Fuyang Tian, Lajos Karoly Varga, Nanxian Chen, Jiang Shen, Levente Vitos

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68 Citations (Scopus)


The TiZrVNb and TiZrNbMoVx (x = 0-1.5) high-entropy alloys (HEAs) are single-phase solid solutions having the body centered cubic crystallographic structure. Here we use the ab initio exact muffin-tin orbitals method in combination with the coherent potential approximation to study the equilibrium bulk properties of the above refractory HEAs. We provide a detailed investigation of the effect of alloying elements on the electronic structure and elastic parameters. Our results indicate that vanadium enhances the anisotropy of TiZrNbMoVx. As an application of the present theoretical database, we verify the often quoted correlation between the valence electron concentration (VEC) and the micro-mechanical properties in the case of multi-component alloys. Furthermore, we predict that the present HEAs become elastically isotropic for VEC∼4.72.

Original languageEnglish
Pages (from-to)19-25
Number of pages7
JournalJournal of Alloys and Compounds
Publication statusPublished - Jun 25 2014



  • Coherent potential approximation
  • Density functional theory
  • Elastic isotropy
  • Equilibrium volume
  • High entropy alloys

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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