Ab initio investigation of high-entropy alloys of 3d elements

Fuyang Tian, L. Varga, Nanxian Chen, Lorand Delczeg, Levente Vitos

Research output: Contribution to journalArticle

84 Citations (Scopus)

Abstract

Single-phase high-entropy alloys are investigated using the exact muffin-tin orbitals (EMTO) method in combination with the coherent potential approximation (CPA). Choosing the paramagnetic face-centered-cubic NiCoFeCr alloy as an example, we compare the CPA results with those obtained using the supercell (SC) method. For the equilibrium Wigner-Seitz radius and elastic properties, the single-site mean-field approximation turns out to yield consistent results with the SC approach. Next, we employ the EMTO-CPA method to study the bulk properties of CuNiCoFeCrTix (x=0.0-0.5,1.0) and NiCoFeCrTi high-entropy alloys. A detailed comparison between the theoretical results and the available experimental data demonstrates that ab initio theory can properly describe the fundamental properties of this important class of engineering alloys. Theory predicts NiCoFeCr and CuNiCoFeCr to be more isotropic and less ductile than the Ti-containing single-phase alloys (CuNiCoFeCrTi x with x≳0.4 and NiCoFeCrTi).

Original languageEnglish
Article number075144
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume87
Issue number7
DOIs
Publication statusPublished - Feb 26 2013

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Entropy
entropy
Tin
approximation
tin
orbitals
elastic properties
engineering
radii

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Ab initio investigation of high-entropy alloys of 3d elements. / Tian, Fuyang; Varga, L.; Chen, Nanxian; Delczeg, Lorand; Vitos, Levente.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 87, No. 7, 075144, 26.02.2013.

Research output: Contribution to journalArticle

Tian, Fuyang ; Varga, L. ; Chen, Nanxian ; Delczeg, Lorand ; Vitos, Levente. / Ab initio investigation of high-entropy alloys of 3d elements. In: Physical Review B - Condensed Matter and Materials Physics. 2013 ; Vol. 87, No. 7.
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