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<p>Refractory high-entropy alloys (RHEAs) are a new type of alloy designed and developed based on refractory elements, which exhibit enhanced strength and phase stability at high temperatures. Achieving a balance between toughness and hardness in NbMoTaW RHEAs remains a significant challenge. This paper analyzes the structural stability, electronic properties, and mechanical properties of NbMoTaWX (<i>X</i> = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) RHEAs using density functional theory to screen for RHEAs with high hardness and good toughness. The results showed that the addition of V to NbMoTaW RHEAs enhanced the toughness, and the hardness can reach 9.06&#xa0;GPa with added Cr<i>.</i> By introducing both Cr and Mn, NbMoTaW RHEAs exhibit a combination of high hardness and remarkable toughness, along with significant elastic isotropy. The enhancement in strength and toughness can be attributed to the narrowing of the pseudo-energy gap induced by Cr and Mn, which reduces covalent bonding and promotes the formation of stronger metallic bonds. This study offers valuable theoretical insights into the optimization of strength and toughness in RHEAs.</p>

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First-Principles Study of the Effect of Doping Transition Metals on the Hardness and Toughness of NbMoTaW Refractory High-Entropy Alloys

  • 期刊论文

  • 发表日期：

    2025年6月19日

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  • Y. Wang,
  • Y. X. Jiang,
  • C. K. Yu,
  • L. L. Sun,
  • Y. C. Li

摘要

Refractory high-entropy alloys (RHEAs) are a new type of alloy designed and developed based on refractory elements, which exhibit enhanced strength and phase stability at high temperatures. Achieving a balance between toughness and hardness in NbMoTaW RHEAs remains a significant challenge. This paper analyzes the structural stability, electronic properties, and mechanical properties of NbMoTaWX (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) RHEAs using density functional theory to screen for RHEAs with high hardness and good toughness. The results showed that the addition of V to NbMoTaW RHEAs enhanced the toughness, and the hardness can reach 9.06 GPa with added Cr. By introducing both Cr and Mn, NbMoTaW RHEAs exhibit a combination of high hardness and remarkable toughness, along with significant elastic isotropy. The enhancement in strength and toughness can be attributed to the narrowing of the pseudo-energy gap induced by Cr and Mn, which reduces covalent bonding and promotes the formation of stronger metallic bonds. This study offers valuable theoretical insights into the optimization of strength and toughness in RHEAs.