Journal Home > Volume 11 , Issue 11

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.


menu
Abstract
Full text
Outline
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 LIcYiwang BAOdQingguo FENGaSalvatore GRASSOaChunfeng 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

References(49)

[1]
Ade M, Hillebrecht H. Ternary borides Cr2AlB2, Cr3AlB4, and Cr4AlB6: The first members of the series (CrB2)nCrAl with n = 1, 2, 3 and a unifying concept for ternary borides as MAB-phases. Inorg Chem 2015, 54: 6122–6135.
[2]
Jeitschko W, Nowotny H, Benesovsky F. Carbides of formula T2MC. J Less-Common Met 1964, 7: 133–138.
[3]
Barsoum MW. The MN+1AXN phases: A new class of solids; Thermodynamically stable nanolaminates. Prog Solid State Chem 2000, 28: 201–281.
[4]
Wang JY, Zhou YC. Recent progress in theoretical prediction, preparation, and characterization of layered ternary transition-metal carbides. Annu Rev Mater Res 2009, 39: 415–443.
[5]
Wang XH, Zhou YC. Layered machinable and electrically conductive Ti2AlC and Ti3AlC2 ceramics: A review. J Mater Sci Technol 2010, 26: 385–416.
[6]
Zheng LY, Wang JM, Lu XP, et al. (Ti0.5Nb0.5)5AlC4: A new-layered compound belonging to MAX phases. J Am Ceram Soc 2010, 93: 3068–3071.
[7]
Kota S, Sokol M, Barsoum MW. A progress report on the MAB phases: Atomically laminated, ternary transition metal borides. Int Mater Rev 2020, 65: 226–255.
[8]
Zhou YC, Xiang HM, Dai FZ, et al. Electrical conductive and damage-tolerant nanolaminated MAB phases Cr2AlB2, Cr3AlB4 and Cr4AlB6. Mater Res Lett 2017, 5: 440–448.
[9]
Lu J, Kota S, Barsoum MW, et al. Atomic structure and lattice defects in nanolaminated ternary transition metal borides. Mater Res Lett 2017, 5: 235–241.
[10]
Barsoum MW, El-Raghy T. Synthesis and characterization of a remarkable ceramic: Ti3SiC2. J Am Ceram Soc 1996, 79: 1953–1956.
[11]
Wang XH, Zhou YC. Microstructure and properties of Ti3AlC2 prepared by the solid–liquid reaction synthesis and simultaneous in-situ hot pressing process. Acta Mater 2002, 50: 3141–3149.
[12]
Sokol M, Natu V, Kota S, et al. On the chemical diversity of the MAX phases. Trends Chem 2019, 1: 210–223.
[13]
Kota S, Agne M, Zapata-Solvas E, et al. Elastic properties, thermal stability, and thermodynamic parameters of MoAlB. Phys Rev B 2017, 95: 144108.
[14]
Naguib M, Kurtoglu M, Presser V, et al. Two-dimensional nanocrystals produced by exfoliation of Ti3AlC2. Adv Mater 2011, 23: 4248–4253.
[15]
Naguib M, Mochalin VN, Barsoum MW, et al. 25th anniversary article: MXenes: A new family of two-dimensional materials. Adv Mater 2014, 26: 992–1005.
[16]
Zhang HM, Xiang HM, Dai FZ, et al. First demonstration of possible two-dimensional MBene CrB derived from MAB phase Cr2AlB2. J Mater Sci Technol 2018, 34: 2022–2026.
[17]
Zhang HM, Dai FZ, Xiang HM, et al. Phase pure and well crystalline Cr2AlB2: A key precursor for two-dimensional CrB. J Mater Sci Technol 2019, 35: 1593–1600.
[18]
Rackl T, Eisenburger L, Niklaus R, et al. Syntheses and physical properties of the MAX phase boride Nb2SB and the solid solutions Nb2SBxC1−x (x = 0–1). Phys Rev Mater 2019, 3: 054001.
[19]
Rackl T, Johrendt D. The MAX phase borides Zr2SB and Hf2SB. Solid State Sci 2020, 106: 106316.
[20]
Qin YR, Zhou YC, Fan LF, et al. Synthesis and characterization of ternary layered Nb2SB ceramics fabricated by spark plasma sintering. J Alloys Compd 2021, 878: 160344.
[21]
Zhang QQ, Fu S, Wan DT, et al. Synthesis and property characterization of ternary laminar Zr2SB ceramic. J Adv Ceram 2022, 11: 825–833.
[22]
Ali MA, Hossain MM, Uddin MM, et al. Physical properties of new MAX phase borides M2SB (M = Zr, Hf and Nb) in comparison with conventional MAX phase carbides M2SC (M = Zr, Hf and Nb): Comprehensive insights. J Mater Res Technol 2021, 11: 1000–1018.
[23]
Zhang HM, Dai FZ, Xiang HM, et al. Crystal structure of Cr4AlB4: A new MAB phase compound discovered in Cr–Al–B system. J Mater Sci Technol 2019, 35: 530–534.
[24]
Yao Y, Miao N, Gong Y, et al. Theoretical exploration of quaternary hexagonal MAB phases and two-dimensional derivatives. Nanoscale 2021, 13: 13208–13214.
[25]
Wang JJ, Ye TN, Gong YT, et al. Discovery of hexagonal ternary phase Ti2InB2 and its evolution to layered boride TiB. Nat Commun 2019, 10: 2284.
[26]
Clark SJ, Segall MD, Pickard CJ, et al. First principles methods using CASTEP. Z Krist-Cryst Mater 2005, 220: 567–570.
[27]
Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B 1990, 41: 7892–7895.
[28]
Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett 1996, 77: 3865–3868.
[29]
Pack JD, Monkhorst HJ. “Special points for Brillouin-zone integrations”—A reply. Phys Rev B 1977, 16: 1748–1749.
[30]
Pfrommer BG, Côté M, Louie SG, et al. Relaxation of crystals with the quasi-Newton method. J Comput Phys 1997, 131: 233–240.
[31]
Milman V, Warren MC. Elasticity of hexagonal BeO. J Phys Condens Matter 2001, 13: 241–251.
[32]
Voigt W. Lehrbuch der Kristallphysik. Leipzig, Germany: Teubner Verlag, 1928. (in German)
[33]
Reuss A. Berechnung der fließgrenze von mischkristallen auf grund der plastizitätsbedingung für einkristalle. Z Angew Math Mech 1929, 9: 49–58. (in German)
[34]
Hill R. The elastic behaviour of a crystalline aggregate. Proc Phys Soc A 1952, 65: 349–354.
[35]
Wang JY, Zhou YC. Dependence of elastic stiffness on electronic band structure of nanolaminate M2AlC (M = Ti, V, Nb, and Cr) ceramics. Phys Rev B 2004, 69: 214111.
[36]
Zhou YC, Xiang HM, Dai FZ, et al. Cr5Si3B and Hf5Si3B: New MAB phases with anisotropic electrical, mechanical properties and damage tolerance. J Mater Sci Technol 2018, 34: 1441–1448.
[37]
Zhou YC, Xiang HM, Feng ZH, et al. General trends in electronic structure, stability, chemical bonding and mechanical properties of ultrahigh temperature ceramics TMB2 (TM = transition metal). J Mater Sci Technol 2015, 31: 285–294.
[38]
Liao T, Wang JY, Zhou YC. Superior mechanical properties of Nb2AsC to those of other layered ternary carbides: A first-principles study. J Phys Condens Matter 2006, 18: L527–L533.
[39]
Aryal S, Sakidja R, Barsoum MW, et al. A genomic approach to the stability, elastic, and electronic properties of the MAX phases. Phys Status Solidi B 2014, 251: 1480–1497.
[40]
Born M, Huang K. Dynamical Theory of Crystal Lattices. Oxford, UK: Oxford University Press, 1954.
[41]
Franzen HF, Smeggil J, Conard BR. The group IV di-transition metal sulfides and selenides. Mater Res Bull 1967, 2: 1087–1091.
[42]
Zhang QQ, Fu S, Wan DT, et al. Rapidly synthesizing Hf2SB ceramics by thermal explosion. J Eur Ceram Soc 2022, 42: 3780–3786.
[43]
Liu Y, Zhang LL, Xiao WW, et al. Rapid synthesis of Ti2AlN ceramic via thermal explosion. Mater Lett 2015, 149: 5–7.
[44]
Liu Y, Li YX, Li F, et al. Synthesis and microstructure of Ti2AlN ceramic by thermal explosion. Ceram Int 2017, 43: 13618–13621.
[45]
Liu Y, Li YX, Li F, et al. Highly textured Ti2AlN ceramic prepared via thermal explosion followed by edge-free spark plasma sintering. Scripta Mater 2017, 136: 55–58.
[46]
Liang BY, Dai Z, Zhang WX, et al. Rapid synthesis of MoAlB ceramic via thermal explosion. J Mater Res Technol 2021, 14: 2954–2961.
[47]
El Saeed MA, Deorsola FA, Rashad RM. Optimization of the Ti3SiC2 MAX phase synthesis. Int J Refract Met Hard Mater 2012, 35: 127–131.
[48]
Lin ZJ, Zhuo MJ, Zhou YC, et al. Atomic scale characterization of layered ternary Cr2AlC ceramic. J Appl Phys 2006, 99: 076109.
[49]
Li JJ, Hu LF, Li FZ, et al. Variation of microstructure and composition of the Cr2AlC coating prepared by sputtering at 370 and 500 ℃. Surf Coat Technol 2010, 204: 3838–3845.
Publication history
Copyright
Acknowledgements
Rights and permissions

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).

Rights and permissions

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made.

The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder.

To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

Return