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Calculation-driven design of off-equiatomic high-entropy alloys with enhanced solid-solution strengthening

机译：增强固溶强化脱赤赤熵合金的计算驱动设计

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摘要

Addition of Mo to the face-centered cubic (fcc) NiCoCrFe base alloy is an attractive method for improving the solid-solution strengthening of high-entropy alloys (HEAs). However, the low solubility of Mo in the equiatomic base alloy limits implementation. In this study, we used thermodynamic and ab initio calculations to develop an off-equiatomic NiCoCrFe-based HEA with an Mo content of up to 11.11 at%. Thermodynamic phase diagrams were constructed for the derived quinary subsystems with various Mo contents, and potential precipitate-free HEA compositions were determined. The degrees of lattice distortion (DLD) in seven selected HEAs were evaluated by statistically analyzing bond lengths determined using ab initio calculations. This approach could accurately predict the relative magnitudes of DLDs for multiple off-equiatomic HEAs in the studied system. Consequently, an off-equiatomic Ni_(1.8)Co_(0.95)Cr_(0.8)Fe_(0.25)M_(0.475) HEA was designed with enhanced lattice distortion, solid-solution strengthening, and yield strength. Microscopic analysis confirmed that the designed HEA exhibited a single fcc lattice, while excess Mo was detected at the grain boundary (GB) in a coarse-grained sample. It was deduced that slight GB segregation had a negligible influence on the lattice concentrations and solid-solution strengthening.
机译：向面向中心的立方（FCC）NiCOCRFE碱基合金的加入Mo是一种有吸引力的方法，用于改善高熵合金（HEAS）的固溶强化。然而，MO在赤脂基合金限制的低溶解度。在这项研究中，我们使用热力学和AB Initio计算来开发基于赤级NiCOCRFE的HEA，其MO含量高达11.11％。为具有各种Mo含量的衍生核糖系统构建热力学相图，测定了潜在的沉淀物HEA组合物。通过统计分析使用AB Initio计算确定的键分析，评估七种选择的批发的晶格变形程度（DLD）。这种方法可以准确地预测学习系统中多个赤阶秘方的DLD的相对幅度。因此，设计了脱果清镍Ni_（1.8）CO_（0.95）CR_（0.8）FE_（0.25）M_（0.475）HEA，具有增强的晶格变形，固溶强化和屈服强度。微观分析证实，设计的HEA表现出单个FCC晶格，而在粗粒样品中在晶界（GB）处检测过量的MO。推导出略微的GB隔离对晶格浓度和固溶强的影响可忽略不计。

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