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Journal of Advanced Ceramics 2022, 11(11): 1764-1776 https://doi.org/10.1007/s40145-022-0646-7
Research Article | Open Access | Issue | Published: 05 November 2022

Zr2SeB and Hf2SeB: Two new MAB phase compounds with the Cr2AlC-type MAX phase (211 phase) crystal structures

Show Author's Information Qiqiang ZHANGa,†,  Yanchun ZHOUb( ),  Xingyuan SANc,†,  Wenbo LIc,  Yiwang BAOd,  Qingguo FENGa,  Salvatore GRASSOa,  Chunfeng HUa( )
Key Laboratory of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China
Science and Technology on Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials & Processing Technology, Beijing 100076, China
Hebei Key Lab of Optic–Electronic Information and Materials, College of Physics Science and Technology, Hebei University, Baoding 071002, China
State Key Laboratory of Green Building Materials, China Building Materials Academy, Beijing 100024, China

† Qiqiang Zhang and Xingyuan San contributed equally to this work.

Keywords:
first-principles calculations, MAX phase, Zr2SeB and Hf2SeB, MAB phase, thermal explosion synthesis
Cite this article:
ZHANG Q, ZHOU Y, SAN X, et al. Zr2SeB and Hf2SeB: Two new MAB phase compounds with the Cr2AlC-type MAX phase (211 phase) crystal structures. Journal of Advanced Ceramics, 2022, 11(11): 1764-1776. https://doi.org/10.1007/s40145-022-0646-7
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Abstract Full text About this article

The ternary or quaternary layered compounds called MAB phases are frequently mentioned recently together with the well-known MAX phases. However, MAB phases are generally referred to layered transition metal borides, while MAX phases are layered transition metal carbides and nitrides with different types of crystal structure although they share the common nano-laminated structure characteristics. In order to prove that MAB phases can share the same type of crystal structure with MAX phases and extend the composition window of MAX phases from carbides and nitrides to borides, two new MAB phase compounds Zr2SeB and Hf2SeB with the Cr2AlC-type MAX phase (211 phase) crystal structure were discovered by a combination of first-principles calculations and experimental verification in this work. First-principles calculations predicted the stability and lattice parameters of the two new MAB phase compounds Zr2SeB and Hf2SeB. Then they were successfully synthesized by using a thermal explosion method in a spark plasma sintering (SPS) furnace. The crystal structures of Zr2SeB and Hf2SeB were determined by a combination of the X-ray diffraction (XRD), scanning electron microscopy (SEM), and high-resolution transmission electron microscopy (HRTEM). The lattice parameters of Zr2SeB and Hf2SeB are a = 3.64398 Å, c = 12.63223 Å and a = 3.52280 Å, c = 12.47804 Å, respectively. And the atomic positions are M at 4f (1/3, 2/3, 0.60288 [Zr] or 0.59889 [Hf]), Se at 2c (1/3, 2/3, 1/4), and B at 2a (0, 0, 0). And the atomic stacking sequences follow those of the Cr2AlC-type MAX phases. This work opens up the composition window for the MAB phases and MAX phases and will trigger the interests of material scientists and physicists to explore new compounds and properties in this new family of materials.


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About this article

Zr2SeB and Hf2SeB: Two new MAB phase compounds with the Cr2AlC-type MAX phase (211 phase) crystal structures

Show Author's information Qiqiang ZHANGa,†, Yanchun ZHOUb( ), Xingyuan SANc,†, Wenbo LIc, Yiwang BAOd, Qingguo FENGa, Salvatore GRASSOa, Chunfeng HUa( )
Key Laboratory of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China
Science and Technology on Advanced Functional Composite Laboratory, Aerospace Research Institute of Materials & Processing Technology, Beijing 100076, China
Hebei Key Lab of Optic–Electronic Information and Materials, College of Physics Science and Technology, Hebei University, Baoding 071002, China
State Key Laboratory of Green Building Materials, China Building Materials Academy, Beijing 100024, China

† Qiqiang Zhang and Xingyuan San contributed equally to this work.

Abstract

The ternary or quaternary layered compounds called MAB phases are frequently mentioned recently together with the well-known MAX phases. However, MAB phases are generally referred to layered transition metal borides, while MAX phases are layered transition metal carbides and nitrides with different types of crystal structure although they share the common nano-laminated structure characteristics. In order to prove that MAB phases can share the same type of crystal structure with MAX phases and extend the composition window of MAX phases from carbides and nitrides to borides, two new MAB phase compounds Zr2SeB and Hf2SeB with the Cr2AlC-type MAX phase (211 phase) crystal structure were discovered by a combination of first-principles calculations and experimental verification in this work. First-principles calculations predicted the stability and lattice parameters of the two new MAB phase compounds Zr2SeB and Hf2SeB. Then they were successfully synthesized by using a thermal explosion method in a spark plasma sintering (SPS) furnace. The crystal structures of Zr2SeB and Hf2SeB were determined by a combination of the X-ray diffraction (XRD), scanning electron microscopy (SEM), and high-resolution transmission electron microscopy (HRTEM). The lattice parameters of Zr2SeB and Hf2SeB are a = 3.64398 Å, c = 12.63223 Å and a = 3.52280 Å, c = 12.47804 Å, respectively. And the atomic positions are M at 4f (1/3, 2/3, 0.60288 [Zr] or 0.59889 [Hf]), Se at 2c (1/3, 2/3, 1/4), and B at 2a (0, 0, 0). And the atomic stacking sequences follow those of the Cr2AlC-type MAX phases. This work opens up the composition window for the MAB phases and MAX phases and will trigger the interests of material scientists and physicists to explore new compounds and properties in this new family of materials.

Keywords: first-principles calculations, MAX phase, Zr2SeB and Hf2SeB, MAB phase, thermal explosion synthesis

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Publication history

Received: 16 March 2022
Revised: 12 August 2022
Accepted: 17 August 2022
Published: 05 November 2022
Issue date: November 2022

Copyright

© The Author(s) 2022.

Acknowledgements

This work was supported by the National Natural Science Foundation of China (52032011 and 52072311), Outstanding Young Scientific and Technical Talents in Sichuan Province (2019JDJQ0009), Fundamental Research Funds for the Central Universities (2682020ZT61, 2682021GF013, and XJ2021KJZK042), the Opening Project of State Key Laboratory of Green Building Materials, and the Project of State Key Laboratory of Environment-friendly Energy Materials (20kfhg17).

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