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Special Issue:
SPECIAL TOPIC — Structures and properties of materials under high pressure
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| SPECIAL TOPIC — Structures and properties of materials under high pressure |
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First-principles study on structural, electronic, and superconducting properties of Laves-phase alloy HfZn2 under pressure |
| Xiao Ma(马晓)1, Tao Wang(王涛)2, Jianfeng Wen(文剑锋)2, Zhenwei Zhou(周振玮)2, and Hongyu Zhu(朱红玉)2,† |
1 College of Material Science and Engineering, Guilin University of Technology, Guilin 541004, China;
2 College of Physics and Electronic Information Engineering, Guilin University of Technology, Guilin 541006, China |
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Abstract Laves-phase are among the most abundant groups of alloys with chemical formula AB2, known for their high-temperature strength and potential application in hydrogen storage. The Laves-phase generally acts as a strengthening agent, which enhances the strength and durability of alloys at extreme conditions. Consequently, the properties of Laves-phase alloys at extreme conditions attract wide attention. In this study, we investigated the high-pressure phase diagram of Laves-phase alloy HfZn$_{2}$, and discovered a phase transition from $C$15 (space group $Fd\overline{3}m$) phase to $C$14 (space group $P$6$_{3}$/mmc) phase at a pressure above 20 GPa. Based on ab initio simulations, the mechanical, chemical bonding and superconducting properties of high-pressure phase HfZn$_{2}$ were predicted. The ratio of bulk modulus to shear modulus ($B/G$), a key indicator of mechanical properties in alloys, increases from 1.86 to 4.09 within the pressure range of 50-250 GPa, indicating excellent ductility of the $ C$14 phase of HfZn$_{2}$ under high pressure. Additionally, Zn gains approximately 0.43 electron from Hf at 10 GPa, and the superconducting critical temperature of HfZn$_{2}$ is estimated to be around 0.55 K at 50 GPa. Given that both $C$14 and $C$15 phases are common structures in Laves-phase alloys, elucidating the high-pressure behaviors of $C$14 and $C$15 phases of HfZn$_{2}$ will enhance the fundamental understanding of properties and potential applications at extreme conditions of Laves-phase alloys.
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Received: 30 May 2025
Revised: 13 June 2025
Accepted manuscript online: 18 June 2025
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PACS:
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61.50.Ks
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(Crystallographic aspects of phase transformations; pressure effects)
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31.15.E
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(Density-functional theory)
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71.20.Be
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(Transition metals and alloys)
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| Fund: Project supported by the Guangxi Natural Science Foundation (Grant Nos. 2025GXNSFAA069277 and GuikeAD23026204). |
Corresponding Authors:
Hongyu Zhu
E-mail: zhuhy@glut.edu.cn
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Cite this article:
Xiao Ma(马晓), Tao Wang(王涛), Jianfeng Wen(文剑锋), Zhenwei Zhou(周振玮), and Hongyu Zhu(朱红玉) First-principles study on structural, electronic, and superconducting properties of Laves-phase alloy HfZn2 under pressure 2025 Chin. Phys. B 34 086108
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