Computational investigation of the phase stability and reactivity of CoCuFeNiZn high-entropy alloy

Authors

  • Viejay Ordillo ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
  • Premyuda Ontawong ⋅ TH National Metal and Materials Technology Center, National Science and Technology Development Agency, Thailand
  • Koji Shimizu ⋅ JP National Institute of Advanced Industrial Science and Technology, Japan
  • Tongjai Chookajorn ⋅ TH National Metal and Materials Technology Center, National Science and Technology Development Agency, Thailand
  • Allan Abraham Padama ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños

Abstract

This study investigates the phase stability and reactivity of CoCuFeNiZn high-entropy alloy (HEA) through computational and heuristic approaches. We find that computed lattice parameters of various CoCuFeNiZn compositions closely align with experimental data for face-centered cubic (fcc) structures. Employing modified Hume-Rothery (HR) rules tailored for HEAs, we confirm the stability of bulk CoCuFeNiZn HEA as a single-phase fcc solid solution, supported by consistent atomic radius differences (δr), electronegativity differences (Δχ), and valence electron concentrations (VEC) across all compositions. Further validation of the bulk CoCuFeNiZn HEA as stable fcc solid solutions is achieved using criteria such as the Ω parameter and enthalpy of mixing (ΔHmix). Additionally, our investigation into oxygen (O) adsorption reveals strong binding on the CoCuFeNiZn HEA surface, suggesting promising catalytic applications. 

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Article ID

SPP-2024-3D-02

Section

Condensed Matter Physics and Materials Science

Published

2024-06-26

How to Cite

[1]
V Ordillo, P Ontawong, K Shimizu, T Chookajorn, and AA Padama, Computational investigation of the phase stability and reactivity of CoCuFeNiZn high-entropy alloy, Proceedings of the Samahang Pisika ng Pilipinas 42, SPP-2024-3D-02 (2024). URL: https://proceedings.spp-online.org/article/view/SPP-2024-3D-02.