Abstract High-entropy alloys forming non-cubic crystal structures are intriguing systems for both scientific and functional viewpoints. Hexagonal-structured HEAs are among them. In this work, we have fabricated a single-phase hexagonal close-packed phase in ScTiZrHf system. To verify its structural stability, we anneal the alloy samples at 973 K for a long time from 15 up to 140 h. Structural analysis reveals that the HEA retains its single-phase structure after the thermal treatment. To characterize the material, we examine its electron-transport and magnetic properties over a wide temperature range. The alloy electrical resistivity has purely metallic temperature dependence, while its absolute values are rather high. The thermal conductivity in this material is very low. The analysis of the transport properties reveals a noticeable lattice contribution ( ≈ 50% ) in total thermal conductivity probably caused by a strongly defected crystal structure. The alloy magnetization demonstrates complicated temperature dependence, which is well described by a superposition of Curie–Weiss and valence-electron contributions. Based on this suggestion, we fit experimental magnetization data and extract the electron density of states (DOS) at the Fermi level as ≈ 1 e V − 1 . To address the properties of interatomic interaction in the system, we perform ab-initio molecular dynamics simulations of the liquid phase. The data obtained indicate unambiguously the absence of strong chemical interaction between alloy components as well as the nearly additive character of the liquid mixture that supports the results obtained experimentally.

中文翻译：

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具有热稳定六方密堆积结构的单相ScTiZrHf高熵合金

摘要 形成非立方晶体结构的高熵合金对于科学和功能来说都是一个有趣的系统。六边形结构的 HEA 就是其中之一。在这项工作中，我们在 ScTiZrHf 系统中制造了单相六方密堆积相。为了验证其结构稳定性，我们在 973 K 下对合金样品进行了 15 到 140 小时的长时间退火。结构分析表明，HEA 在热处理后保持其单相结构。为了表征材料，我们在很宽的温度范围内检查了它的电子传输和磁性。合金电阻率具有纯金属温度依赖性，而其绝对值相当高。这种材料的热导率非常低。传输特性的分析揭示了可能由强烈缺陷的晶体结构引起的总热导率中显着的晶格贡献（≈50%）。合金磁化强度表现出复杂的温度依赖性，这可以通过居里-魏斯和价电子贡献的叠加来很好地描述。基于此建议，我们拟合实验磁化数据并提取费米能级的电子态密度 (DOS) ≈ 1 e V − 1 。为了解决系统中原子间相互作用的特性，我们对液相进行了从头算分子动力学模拟。