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A cluster-plus-glue-atom composition design approach designated for multi-principal element alloys

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Abstract

Multi-principal element alloys (MPEAs) have shown extraordinary properties in different fields. However, the composition design of MPEAs is still challenging due to the complicated interactions among principal elements (PEs), and even more challenging with precipitates formation. Precipitation can be either beneficial or detrimental in alloys, thus it is important to control precipitates formation on purpose during alloy design. In this work, cluster-plus-glue-atom model (CGM) composition design method which is usually used to describe short-range order in traditional alloys has been successfully extended to MPEAs for precipitation design. The key challenge of extending CGM to MPEAs is the determination of center atom since there are no solvent or solute in MPEAs. Research has found that the element type of center atom was related not only with chemical affinity, but also with atomic volume difference in MPEAs, which has inevitable effect on atomic arrangement. Based on experimental data of MPEAs with precipitates, it was found that elements with either stronger chemical affinity or larger volume difference with other PEs would occupy the center site of clusters. Therefore, a cluster index (PC), which considers both chemical affinity and atomic volume factors, was proposed to assist the determination of center atom in MPEAs. Based on the approach, a solid-solution Zr-Ti-V-Nb-Al BCC alloy was obtained by inhibiting the precipitation, while precipitation-strengthened Al-Cr-Fe-Ni-V FCC alloy and Al-Co-Cr-Fe-Ni BCC alloy were designed by promoting the precipitation. Corresponding experimental results demonstrated that the approach could provide a relatively simple and accurate predication of precipitation and the compositions of precipitations were in line with PEs in cluster in MPEAs. The research may open an effective way for composition design of MPEAs with desired phase structure.

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摘要

多主元合金 (MPEA) 在不同领域表现出了非凡的性能。然而, 由于主元间的相互作用十分复杂, 给成分设计与析出相的控制带来极大挑战。析出相对合金性能的影响有利有弊, 因此, 有目的地控制析出相的形成对提升合金性能十分重要。基于此, 本文以实现多主元合金的析出相的成分和结构控制为目的, 基于传统合金的团簇-连接原子结构式理论, 发展了针对多主元合金的理论模型。由于多主元合金中无溶质与溶剂之分, 因此, 这一方法的关键在于主要元素在结构式中位置的准确判断。研究发现, 中心原子的元素类型不仅与化学亲和力有关, 还与其和其他主元间的原子体积差异有关。通过对包含短程序的多主元合金进行总结与归纳, 发现化学亲和力更强或与其他主元体积差异较大的元素会占据团簇的中心位置。基于此, 提出了团簇占位指数PC, 用以判断主元位置。基于该方法, 通过抑制有序相析出, 获得了Zr-Ti-V-Nb-Al体系的体心立方结构单相轻质合金；通过促进有序强化相的析出, 分别设计并制备出了Al-Cr-Fe-Ni-V体系面心立方结构的和Al-Co-Cr-Fe-Ni体系体心立方结构的析出强化型合金。实验结果表明, 该方法可以提供一个相对简单、准确的相组成预测, 预测所得析出相与所确定的团簇结构式吻合较好。因此, 本研究为具有目标相结构的多主元合金成分设计开辟了一条有效途径。

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Acknowledgements

This study was financially supported by the China Postdoctoral Science Foundation (No. 2019M660482). Use of the Advanced Photon Source is supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. We thank Dr. S.B. Jin and Dr. G. Sha at the Materials Characterization Facility of Nanjing University of Science for APT characterization.

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  1. School of Materials Science and Engineering, Beijing Institute of Technology, Beijing, 100081, China

    Xuan Liu, Hui-Bin Ke, Yao-Jian Liang, Lin-Jing Wang, Ben-Peng Wang, Lu Wang, Qun-Bo Fan & Yun-Fei Xue

  2. Institute of Advanced Structure Technology, Beijing Institute of Technology, Beijing, 100081, China

    Liang Wang

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Liu, X., Ke, HB., Wang, L. et al. A cluster-plus-glue-atom composition design approach designated for multi-principal element alloys. Rare Met. 41, 3839–3849 (2022). https://doi.org/10.1007/s12598-022-02094-y

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