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<p>Common HEA design descriptors, including Ω, VEC, and <i>δ</i>, usually encode only the magnitude of the mixing enthalpy Δ<i>H</i><sub>mix</sub>, not its sign. Here we test whether sign (Δ<i>H</i><sub>mix</sub>) acts as a conditional discriminator of reported phase outcomes when other thermodynamic and geometric descriptors are tightly matched. Using a curated binary-enthalpy matrix with quantified uncertainties, we construct 30 parametrically anchored sign-flipped pairs (60 compositions) matched in nine descriptors but opposite and sign stable in Δ<i>H</i><sub>mix</sub> (|Δ<i>H</i><sub>mix</sub>|≥ 4&#xa0;kJ&#xa0;mol<sup>−1</sup>). Negative Δ<i>H</i><sub>mix</sub> clusters in amorphous and AM + FCC outcomes, whereas positive Δ<i>H</i><sub>mix</sub> clusters in FCC and BCC + FCC outcomes, with strong separation (AM vs. FCC: Δ<sub>median</sub> ≈ − 8.48&#xa0;kJ&#xa0;mol<sup>−1</sup>, KS D = 0.929, q = 0.000). Binary interaction extrema provide an enthalpic proxy consistent with this stratification. Although elemental confounding remains, sign (Δ<i>H</i><sub>mix</sub>) emerges as a strong conditional phase discriminator within a tightly anchored descriptor space.</p> Graphical abstract <p></p>

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Exothermic versus endothermic mixing association with amorphous versus solid-solution outcomes in high-entropy alloys

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  • 发表日期：

    2026年6月16日

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  • G. W. Strzelecki,
  • K. Nowakowska-Langier,
  • P. Czuma,
  • K. Zdunek

摘要

Common HEA design descriptors, including Ω, VEC, and δ, usually encode only the magnitude of the mixing enthalpy ΔHmix, not its sign. Here we test whether sign (ΔHmix) acts as a conditional discriminator of reported phase outcomes when other thermodynamic and geometric descriptors are tightly matched. Using a curated binary-enthalpy matrix with quantified uncertainties, we construct 30 parametrically anchored sign-flipped pairs (60 compositions) matched in nine descriptors but opposite and sign stable in ΔHmix (|ΔHmix|≥ 4 kJ mol−1). Negative ΔHmix clusters in amorphous and AM + FCC outcomes, whereas positive ΔHmix clusters in FCC and BCC + FCC outcomes, with strong separation (AM vs. FCC: Δmedian ≈ − 8.48 kJ mol−1, KS D = 0.929, q = 0.000). Binary interaction extrema provide an enthalpic proxy consistent with this stratification. Although elemental confounding remains, sign (ΔHmix) emerges as a strong conditional phase discriminator within a tightly anchored descriptor space.

Graphical abstract