Abstract Present work studies 126 quaternary and 126 quinary equiatomic refractory high entropy alloys (RHEAs), made from Group IV (Ti, Zr, Hf), Group V (V, Nb, Ta) and Group VI (Cr, Mo, W) elements. Rule-of-mixtures (ROM) technique is used to calculate liquidus temperature, density (ρ), Young's modulus (E), % atomic size difference (δ), valence electron concentration (VEC) and specific heat at constant pressure and at 1273 K (Cp). CALPHAD technique is used to predict the number of phases formed at 298 K, ρ and liquidus temperature. ROM calculated densities are matching perfectly with CALPHAD values. Densities and E are directly proportional to the VEC and liquidus temperature of the alloys. Ti, Zr, Hf are ductilizing the alloys and making them light; whereas Cr, Mo and W, are reducing the alloys' ductility and making them heavy. For quinary RHEAs, Cp shows six distinct groups with δ , but a similar trend is not observed in quaternary RHEAs. A methodology is developed to screen a large number of alloys based on various properties. Correlations between those properties are also studied.

中文翻译：

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CALPHAD 和混合规则：难熔高熵合金的比较研究

摘要 目前的工作研究了由 IV 族（Ti、Zr、Hf）、V 族（V、Nb、Ta）和 VI 族（Cr、Mo、W）元素制成的 126 种四元和 126 种五元等原子难熔高熵合金 (RHEA) . 混合物规则 (ROM) 技术用于计算液相线温度、密度 (ρ)、杨氏模量 (E)、原子尺寸差异百分比 (δ)、价电子浓度 (VEC) 和恒压和 1273 下的比热K (Cp)。CALPHAD 技术用于预测在 298 K、ρ 和液相线温度下形成的相数。ROM 计算的密度与 CALPHAD 值完美匹配。密度和 E 与合金的 VEC 和液相线温度成正比。Ti、Zr、Hf 使合金具有延展性并使它们变轻；而 Cr、Mo 和 W 会降低合金的延展性并使其变重。对于五元 RHEA，Cp 显示六个具有 δ 的不同组，但在四元 RHEA 中未观察到类似的趋势。开发了一种方法来根据各种特性筛选大量合金。还研究了这些特性之间的相关性。