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Metallic Solids02:37

Metallic Solids

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Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
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First-Principle Study of AlCoCrFeNi High-Entropy Alloys.

Andi Huang1, Yilong Liu2, Jinghao Huang3

  • 1School of Mechanical Engineering and Mechanics, Xiangtan University, Xiangtan 411105, China.

Nanomaterials (Basel, Switzerland)
|January 9, 2026
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Summary

This study uses DFT to explore AlCoCrFeNi high-entropy alloys (HEAs), revealing a dual BCC/B2 phase structure. The BCC phase is most stable, with properties suitable for extreme engineering applications.

Keywords:
AlCoCrFeNi high-entropy alloyselectronic structurefirst-principles calculationsmechanical propertiesphase stability

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Condensed Matter Physics

Background:

  • High-entropy alloys (HEAs) offer superior mechanical properties and thermal stability.
  • AlCoCrFeNi HEA is a promising candidate for advanced material applications.
  • Understanding phase stability and electronic properties is crucial for HEA design.

Purpose of the Study:

  • Investigate the phase stability of AlCoCrFeNi HEA using first-principles calculations.
  • Analyze the electronic properties and mechanical behavior of the alloy.
  • Correlate computational findings with experimental microhardness data.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • Determination of atomic size difference, mixing enthalpy, and valence electron concentration.
  • Assessment of elastic properties (Young's, shear, bulk moduli) and Poisson's ratio.
  • Microhardness simulations and comparison with experimental results.

Main Results:

  • AlCoCrFeNi HEA exhibits a dual BCC and B2 phase structure (VEC=7.2).
  • The BCC phase shows the highest stability; calculated elastic moduli indicate high stiffness.
  • Simulated microhardness (604 HV0.2) closely matches experimental values.
  • Electronic structure analysis confirms metallic behavior, with significant d-orbital contributions near the Fermi level.

Conclusions:

  • The BCC phase is the most stable in AlCoCrFeNi HEA under typical conditions.
  • The alloy possesses high stiffness but exhibits relatively brittle behavior.
  • Computational results align well with experimental data, validating the predictive power of DFT for HEAs.
  • Findings provide critical insights for designing AlCoCrFeNi HEA for demanding engineering applications.