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Cluster-Model-Embedded First-Principles Study on Structural Stability of Body-Centered-Cubic-Based Ti-Zr-Hf-Nb Refractory High-Entropy Alloys

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Abstract

Refractory high-entropy alloys (RHEAs) with body-centered-cubic (BCC) structure are a new class of alloy materials and have great potential for high temperature applications. The present work investigated the BCC structural stabilities of Ti-Zr-Nb-Hf RHEAs with both first-principles calculations and experimental characterization. The cluster-plus-glue-atom model (cluster model) for the presentation of chemical short-range ordering (CSRO) in solid solutions was applied to construct the model input for the first-principles method, in which the density functional theory was used. Three cluster structural units were considered, [Ti-Hf14]Nb3, [Ti-Zr8Hf6]Nb3, and [Ti-Zr8Hf4Ti2]Nb3. The corresponding alloys were fabricated, and microstructural characterization was performed. The calculated results of the formation energies and free energies of these three alloys indicate that the [Ti-Zr8Hf4Ti2]Nb3 has the highest BCC structural stability due to its lowest formation energy and free energy. It is well consistent with the experimental observation, where the [Ti-Zr8Hf4Ti2]Nb3 alloy exhibits a single BCC structure without any precipitation, while a small amount of α and/or ω phases would precipitate from the BCC matrix in the other alloys. The cluster-model-embedded first-principles method could provide a new approach for accurate calculations.

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Acknowledgments

It was supported by National Defense Basic Scientific Research Project (HTKJ2019KL703001) and the National Natural Science Foundation of China (No. 91860108).

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Authors and Affiliations

  1. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Ministry of Education), Engineering Research Center of High Entropy Alloy Materials (Liaoning Province), School of Materials Science and Engineering, Dalian University of Technology, Dalian, 116024, Liaoning, China

    Junhao Yuan, Mingkang Wang, Qing Wang & Chuang Dong

  2. Science and Technology of Advanced Functional Composites Laboratory, Aerospace Research Institute of Materials and Processing Technology, Beijing, 100076, China

    Yufeng Liu

  3. School of Mechanical Engineering, Dalian University of Technology, Dalian, 116024, Liaoning, China

    Zhen Li

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  1. Junhao Yuan
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Correspondence to Zhen Li or Qing Wang.

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This article is part of a special topical focus in the Journal of Phase Equilibria and Diffusion on the Thermodynamics and Kinetics of High-Entropy Alloys. This issue was organized by Dr. Michael Gao, National Energy Technology Laboratory; Dr. Ursula Kattner, NIST; Prof. Raymundo Arroyave, Texas A&M University; and the late Dr. John Morral, The Ohio State University.

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Yuan, J., Liu, Y., Li, Z. et al. Cluster-Model-Embedded First-Principles Study on Structural Stability of Body-Centered-Cubic-Based Ti-Zr-Hf-Nb Refractory High-Entropy Alloys. J. Phase Equilib. Diffus. 42, 647–655 (2021). https://doi.org/10.1007/s11669-021-00899-5

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