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<p>Vanadium, an element with a large atomic volume, was incorporated into CoCrFeNi high-entropy alloy (HEA) to enhance its mechanical properties. The structure stability, mechanical properties, and electronic properties of CoCrFeNiV<sub>x</sub> HEAs were studied by first principles. The structure model of CoCrFeNiV<sub>x</sub> HEAs was created by virtual crystal approximation. The results of mechanical stability show that body-centered cubic (BCC) structure emerges when x &gt; 0.15, whereas face-centered cubic structure (FCC) could form when 0 ≤ x ≤ 0.3 which satisfy with the results of valence electron concentration and are proved by the result of x-ray diffraction. The values of Poisson’s ratio and the ratio of bulk modulus to shear modulus show CoCrFeNiV<sub>x</sub> (0 ≤ x ≤ 0.3) HEAs are ductile. At x = 0.1, single-phase CoCrFeNiV<sub>x</sub> HEAs of FCC structure possesses good mechanical properties. When x &gt; 0.15, the mechanical properties of FCC and BCC mixed phase could be optimized by phase content. The results of total density of states show that Vanadium enhances the structure stability and CoCrFeNiV<sub>x</sub> HEAs are metallic. The pseudo-energy gap further illustrates the metallic bonding is enhanced by Vanadium.</p>

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First Principle Calculations of Alloying Effect on Phase Structure and Mechanical Properties of CoCrFeNiVx High-Entropy Alloy

  • 期刊论文

  • 发表日期：

    2025年12月2日

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  • Shouying Li,
  • Zhaoqing Lin,
  • Xiaoshuang Li

摘要

Vanadium, an element with a large atomic volume, was incorporated into CoCrFeNi high-entropy alloy (HEA) to enhance its mechanical properties. The structure stability, mechanical properties, and electronic properties of CoCrFeNiVx HEAs were studied by first principles. The structure model of CoCrFeNiVx HEAs was created by virtual crystal approximation. The results of mechanical stability show that body-centered cubic (BCC) structure emerges when x > 0.15, whereas face-centered cubic structure (FCC) could form when 0 ≤ x ≤ 0.3 which satisfy with the results of valence electron concentration and are proved by the result of x-ray diffraction. The values of Poisson’s ratio and the ratio of bulk modulus to shear modulus show CoCrFeNiVx (0 ≤ x ≤ 0.3) HEAs are ductile. At x = 0.1, single-phase CoCrFeNiVx HEAs of FCC structure possesses good mechanical properties. When x > 0.15, the mechanical properties of FCC and BCC mixed phase could be optimized by phase content. The results of total density of states show that Vanadium enhances the structure stability and CoCrFeNiVx HEAs are metallic. The pseudo-energy gap further illustrates the metallic bonding is enhanced by Vanadium.