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Research Article | Open Access

DFT-assisting discovery and characterization of a hexagonal MAB-phase V3PB4

Hang Yin, Xiaodong He, Jinze Zhang, Guangping Song, Yongting Zheng, Yuelei Bai,( )
National Key Laboratory of Science and Technology on Advanced Composites in Special Environments and Center for Composite Materials and Structures, Harbin Institute of Technology, Harbin, 150080, China

Peer review under responsibility of The Chinese Ceramic Society.

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Abstract

A 314-type MAB phase V3PB4 with hexagonal crystal structure is synthesized by self-propagating high temperature combustion synthesis (SHS), with the help of the full first-principles predictions for the phase stability and adiabatic combustion temperature of SHS. Using XRD and TEM, V3PB4 crystallizes in the space group of P6m2, with the lattice parameters a = 3.030 Å and c = 9.148 Å, of much interest, well with the predicted one. Furthermore, the electronic structure, chemical bonding, and elastic properties of hex-V3PB4 are predicted by first-principles. No bandgap around Fermi energy indicates its electronic conductor. And the strong covalent bonding is present between the B and V atoms with, significantly, much weaker V-P bond. With the help of the theoretical model of bond stiffness, the significantly high ratio of bond stiffness of weakest bonds to the strongest ones (0.873) of hex-V3PB4 indicates its poor damage tolerance and fracture toughness. The high bond stiffness results in its high moduli in comparison with other MAB phases. As the number of inserted P atoms increases, the engineering elastic modulus decrease, without the price of an increase in density.

Keywords

Combustion synthesisHexagonalFirst principlesBoridesMAB phase

References

[1]

Dai F, Zhou Y, Sun W. Segregation of solute atoms (Y, Nb, Ta, Mo and W) in ZrB2 grain boundaries and their effects on grain boundary strengths: a first-principles investigation. Acta Mater 2017;127:312–8. https://doi.org/10.1016/j.actamat.2017.01.048.
Crossref Google Scholar
[2]

Bai Y, Yin H, Song G, He X, Qi X, Gao J, et al. High-fracture-toughness ternary layered ceramics: from the MAX to MAB phases. J Mater Eng 2021;49:1–23. https://doi.org/10.11868/j.issn.1001-1381.2020.001171.
Crossref Google Scholar
[3]

Zhang W, Li S, Wu S, Yao B, Fan S, Bei G, et al. Synthesis and properties of MoAlB composites reinforced with SiC particles. J Adv Ceram 2022;11:495–503. https://doi.org/10.1007/s40145-021-0543-5.
Crossref Google Scholar
[4]

Ni N, Zhang H, Zhou Y. Electronic structure, bonding characteristics, and mechanical behaviors of a new family of Si-containing damage-tolerant MAB phases M5SiB2 (M = IVB-VIB transition metals). J Adv Ceram 2022;11:1–15. https://doi.org/10.1007/s40145-022-0636-9.
Crossref Google Scholar
[5]

Bai Y, Qi X, He X, Song G, Zheng Y, Hao B, et al. Experimental and DFT insights into elastic, magnetic, electrical, and thermodynamic properties of MAB-phase Fe2AlB2. J Am Ceram Soc 2020;103:5837–51. https://doi.org/10.1111/jace.17205.
Crossref Google Scholar
[6]

Qi X, He X, Yin W, Song G, Zheng Y, Bai Y. Stability trend, weak bonding and magnetic properties of the Al-and Si-containing ternary-layered borides MAB Phases. J Am Ceram Soc 2022;106:1513–30. https://doi.org/10.1111/jace.18819.
Crossref Google Scholar
[7]

Kota S, Zapata-Solvas E, Chen Y, Radovic M, Lee WE, Barsoum MW. Isothermal and cyclic oxidation of MoAlB in air from 1100 °C to 1400 °C. J Electrochem Soc 2017;164:C930-8. https://doi.org/10.1149/2.1891713jes.
Crossref Google Scholar
[8]

Benamor A, Kota S, Chiker N, Haddad A, Hadji Y, Natu V, et al. Friction and wear properties of MoAlB against Al2O3 and 100Cr6 steel counterparts. J Eur Ceram Soc 2018;39:868–77. https://doi.org/10.1016/j.jeurceramsoc.2018.10.026.
Crossref Google Scholar
[9]

Song G, Sun D, He X, Qi X, Zheng Y, Gao J, et al. Friction and wear behavior of Fe2AlB2 nanolaminates against GCr15 steel counterpart. Ceram Int 2020;46:19912–8. https://doi.org/10.1016/j.ceramint.2020.05.056.
Crossref Google Scholar
[10]

Mann DK, Xu J, Mordvinova NE, Yannello V, Ziouani Y, Gonzalez-Ballesteros N, et al. Electrocatalytic water oxidation over AlFe2B2. Chem Sci 2019;10:2796–804. https://doi.org/10.1039/c8sc04106g.
Crossref Google Scholar
[11]

Kota S, Sokol M, Barsoum MW. A progress report on the MAB phases: atomically laminated, ternary transition metal borides. Int Mater Rev 2019;65:226–55. https://doi.org/10.1080/09506608.2019.1637090.
Crossref Google Scholar
[12]

Ade M, Hillebrecht H. Ternary borides Cr2AlB2, Cr3AlB4, and Cr4AlB6: the first members of the series (CrB2)CrAl with n = 1, 2, 3 and a unifying concept for ternary borides as MAB-Phases. Inorg Chem 2015;54:6122–35. https://doi.org/10.1021/acs.inorgchem.5b00049.
Crossref Google Scholar
[13]

Zhang H, Dai F, Xiang H, Zhang Z, Zhou Y. Crystal structure of Cr4AlB4: a new MAB phase compound discovered in Cr-Al-B system. J Mater Sci Technol 2019;35:530–4. https://doi.org/10.1016/j.jmst.2018.10.006.
Crossref Google Scholar
[14]

Bai Y, Qi X, He X, Sun D, Kong F, Zheng Y, et al. Phase stability and weak metallic bonding within ternary-layered borides CrAlB, Cr2AlB2, Cr3AlB4,and Cr4AlB6. J Am Ceram Soc 2018;102:3715–27. https://doi.org/10.1111/jace.16206.
Crossref Google Scholar
[15]

Bai Y, Qi X, Duff A, Li N, Kong F, He X, et al. Density functional theory insights into ternary layered boride MoAlB. Acta Mater 2017;132:69–81. https://doi.org/10.1016/j.actamat.2017.04.031.
Crossref Google Scholar
[16]

Kota S, Zapata-Solvas E, Ly A, Lu J, Elkassabany O, Huon A, et al. Synthesis and characterization of an alumina forming nanolaminated boride: MoAlB. Sci Rep-UK 2016;6:26475. https://doi.org/10.1038/srep26475.
Crossref Google Scholar
[17]

Li N, Bai Y, Wang S, Zheng Y, Kong F, Qi X, et al. Rapid synthesis, electrical, and mechanical properties of polycrystalline Fe2AlB2 bulk from elemental powders. J Am Ceram Soc 2017;100:4407–11. https://doi.org/10.1111/jace.15058.
Crossref Google Scholar
[18]

Wang J, Ye TN, Gong Y, Wu J, Miao N, Tada T, et al. Discovery of hexagonal ternary phase Ti2InB2 and its evolution to layered boride TiB. Nat Commun 2019;10:2284. https://doi.org/10.1038/s41467-019-10297-8.
Crossref Google Scholar
[19]

Zhang Q, Zhou Y, San X, Li W, Bao Y, Feng Q, et al. Zr2SeB and Hf2SeB: two new MAB phase compounds with the Cr2AlC-type MAX phase (211 phase) crystal structures. J Adv Ceram 2022;11:1764–76. https://doi.org/10.1007/s40145-022-0646-7.
Crossref Google Scholar
[20]

Bai Y, Srikanth N, Chua CK, Zhou K. Density functional theory study of Mn+1AXn phases: a review. Crit Rev Solid State 2019;44:56–107. https://doi.org/10.1080/10408436.2017.1370577.
Crossref Google Scholar
[21]

Carlsson A, Rosen J, Dahlqvist M. Theoretical predictions of phase stability for orthorhombic and hexagonal ternary MAB phases. Phys Chem Chem Phys 2022;24:11249–58. https://doi.org/10.1039/D1CP05750B.
Crossref Google Scholar
[22]

Bai Y, He X, Sun Y, Zhu C, Li M, Shi L. Chemical bonding and elastic properties of Ti3AC2 phases (A= Si, Ge, and Sn): a first-principle study. Solid State Sci 2010;12:1220–5. https://doi.org/10.1016/j.solidstatesciences.2010.03.007.
Crossref Google Scholar
[23]

Merzhanov A, Borovinskaya I. Historical retrospective of SHS: an autoreview. Int J Self-Propag Hi 2008;17:242–65. https://doi.org/10.3103/S1061386208040079.
Crossref Google Scholar
[24]

Bai Y, He X, Wang R, Sun Y, Zhu C, Wang S, et al. High temperature physical and mechanical properties of large-scale Ti2AlC bulk synthesized by self-propagating high temperature combustion synthesis with pseudo hot isostatic pressing. J Eur Ceram Soc 2013;33:2435–45. https://doi.org/10.1016/j.jeurceramsoc.2013.04.014.
Crossref Google Scholar
[25]

Yeh C, Shen Y. Effects of SiC addition on formation of Ti3SiC2 by self-propagating high-temperature synthesis. J Alloys Compd 2008;461:654–60. https://doi.org/10.1016/j.jallcom.2007.07.088.
Crossref Google Scholar
[26]

Merz J, Richardson P, Cuskelly D. Formation of Mn2AlB2 by induction-assisted self-propagating high-temperature synthesis. Open Ceram 2021;8:100190. https://doi.org/10.1016/j.oceram.2021.100190.
Crossref Google Scholar
[27]

Yin H, He X, Song G, Yu Y, Zheng Y, Bai Y. Ultra-fast synthesis and thermodynamic analysis of MoAlB by self-propagating high temperature combustion synthesis. J Adv Ceram 2023;12:258–67. https://doi.org/10.26599/JAC.2023.9220680.
Crossref Google Scholar
[28]

Morsi K. The diversity of combustion synthesis processing: a review. J Mater Sci 2012;47:68–92. https://doi.org/10.1007/s10853-011-5926-5.
Crossref Google Scholar
[29]

Kresse G, Furthmuller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 1996;54:11169–86. https://doi.org/10.1103/PhysRevB.54.11169.
Crossref Google Scholar
[30]

Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett 1996;77:3865–8. https://doi.org/10.1103/PhysRevLett.77.3865.
Crossref Google Scholar
[31]

Togo A, Oba F, Tanaka I. First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures. Phys Rev B 2008;78:134106. https://doi.org/PhysRevB.78.134106.
Crossref Google Scholar
[32]

Anderson OL. A simplified method for calculating the debye temperature from elastic constants. J Phys Chem Solid 1963;24:909–17. https://doi.org/10.1016/0022-3697(63)90067-2.
Crossref Google Scholar
[33]

Dahlqvist M, Alling B, Rosén J. Stability trends of MAX phases from first principles. Phys Rev B 2010;81:220102. https://doi.org/10.1103/PhysRevB.81.220102.
Crossref Google Scholar
[34]

Duong T, Gibbons S, Kinra R, Arróyave R. Ab-initio approach to the electronic, structural, elastic, and finite-temperature thermodynamic properties of Ti2AX (A = Al or Ga and X = C or N). J Appl Phys 2011;110:093504. https://doi.org/10.1063/1.3652768.
Crossref Google Scholar
[35]

Golumbfskie WJ, Arroyave R, Shin D, Liu ZK. Finite-temperature thermodynamic and vibrational properties of Al–Ni–Y compounds via first-principles calculations. Acta Mater 2006;54:2291–304. https://doi.org/10.1016/j.actamat.2006.01.013.
Crossref Google Scholar
[36]

Arroyave R, Shin D, Liu ZK. Ab initio thermodynamic properties of stoichiometric phases in the Ni–Al system. Acta Mater 2005;53:1809–19. https://doi.org/10.1016/j.actamat.2004.12.030.
Crossref Google Scholar
[37]

Chen S, Wang L, He G, Li J, Wang C-A. Microstructure and properties of porous Si3N4 ceramics by gelcasting-self-propagating high-temperature synthesis (SHS). J Adv Ceram 2022;11:172–83. https://doi.org/10.1007/s40145-021-0525-7.
Crossref Google Scholar
[38]

Wang P, Kumar R, Sankaran EM, Qi X, Zhang X, Popov D, et al. Vanadium diboride (VB2) synthesized at high pressure: elastic, mechanical, electronic, and magnetic properties and thermal stability. Inorg Chem 2018;57:1096–105. https://doi.org/10.1021/acs.inorgchem.7b02550.
Crossref Google Scholar
[39]

Kovalev DY, Khomenko NY, Shilkin SP. High-temperature X-ray diffraction study of the thermal expansion and stability of nanocrystalline VB2. Inorg Mater 2019;55:1111–7. https://doi.org/10.1134/S0020168519100078.
Crossref Google Scholar
[40]

Li X, Cui H, Zhang R. Electronic, optical and thermal properties of Cr3AlB4 by first-principles calculations. Vacuum 2017;145:234–40. https://doi.org/10.1016/j.vacuum.2017.09.004.
Crossref Google Scholar
[41]
Binnewies M, Milke E. Thermochemical data of elements and compounds, vol. 168. Wiley Online Library; 2002. https://doi.org/10.1002/9783527618347. Chapp. 10–50.
Crossref
[42]

Qi X, Yin W, Jin S, Zhou A, He X, Song G, et al. DFT predictions and experimental confirmation of mechanical behaviour and thermal properties of the Ga-bilayer Mo2Ga2C. J Adv Ceram 2021;11:273–82. https://doi.org/10.21203/rs.3.rs-646047/v1.
Crossref Google Scholar
[43]

Francis B. Finite elastic strain of cubic crystals. Phys Rev 1947;71:809. https://doi.org/10.1103/PhysRev.71.809.
Crossref Google Scholar
[44]

Hug G. Electronic structures of and composition gaps among the ternary carbides Ti2MC. Phys Rev B 2006;74:184113. https://doi.org/10.1103/PhysRevB.74.184113.
Crossref Google Scholar
[45]

Liao T, Wang J, Zhou Y. Chemical bonding and mechanical properties of M2AC (M= Ti, V, Cr, A= Al, Si, P, S) ceramics from first-principles investigations. J Mater Res 2009;24:556–64. https://doi.org/10.1557/JMR.2009.0066.
Crossref Google Scholar
[46]

Bai Y, He X, Wang R, Zhu C. An ab initio study on compressibility of Al-containing MAX-phase carbides. J Appl Phys 2013;114:173709. https://doi.org/10.1063/1.4829282.
Crossref Google Scholar
[47]

Li B, Duan Y, Shen L, Peng M, Qi H. Insights of electronic structures, mechanical properties and thermal conductivities of TM5SiB2 (TM=V, Nb, and Ta) MAB phases. Phil Mag 2022;102:1628–49. https://doi.org/10.1080/14786435.2022.2059118.
Crossref Google Scholar
[48]

Sun Y, Yang A, Duan Y, Shen L, Peng M, Qi H. Electronic, elastic, and thermal properties, fracture toughness, and damage tolerance of TM5Si3B (TM = V and Nb) MAB phases. Int J Refract Met H 2022;103:105781. https://doi.org/10.1016/j.ijrmhm.2022.105781.
Crossref Google Scholar
[49]

Li B, Duan Y, Peng M, Shen L, Qi H. Anisotropic elastic and thermal properties of M2InX (M = Ti, Zr and X = C, N) phases: a first-principles calculation. Metals-basel 2022;12:1628–49. https://doi.org/10.3390/met12071111.
Crossref Google Scholar
[50]

Wu Y, Duan Y, Wang X, Peng M, Shen L, Qi H. Elastic anisotropy and thermal properties of Zr-Al-N ternary nitrides using first-principles explorations. Mater Today Commun 2022;33:104651. https://doi.org/10.1016/j.mtcomm.2022.104651.
Crossref Google Scholar
[51]

Xu L, Shi O, Liu C, Zhu D, Grasso S, Hu C. Synthesis, microstructure and properties of MoAlB ceramics. Ceram Int 2018;44:13396–401. https://doi.org/10.1016/j.ceramint.2018.04.177.
Crossref Google Scholar
[52]

Lu X, Li S, Zhang W, Yu W, Zhou Y. Thermal shock behavior of a nanolaminated ternary boride: MoAlB. Ceram Int 2019;45:9386–9. https://doi.org/10.1016/j.ceramint.2018.08.071.
Crossref Google Scholar
[53]

Amini S, Barsoum MW, El-Raghyy T. Synthesis and mechanical properties of fully dense Ti2SC. J Am Ceram Soc 2007;90:3953–8. https://doi.org/10.1111/j.1551-2916.2007.01999.x.
Crossref Google Scholar
[54]

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;50:3143–51. https://doi.org/10.1016/S1359-6454(02)00117-9.
Crossref Google Scholar
[55]

Wang XH, Zhou YC. Layered machinable and electrically conductive Ti2AlC and Ti3AlC2 ceramics: a review. J Mater Sci Technol 2010;26:385–416. https://doi.org/10.1016/S1005-0302(10)60064-3.
Crossref Google Scholar
[56]

Wan DT, Meng FL, Zhou YC, Bao YW, Chen JX. Effect of grain size, notch width, and testing temperature on the fracture toughness of Ti3Si(Al)C2 and Ti3AlC2 using the chevron-notched beam (CNB) method. J Eur Ceram Soc 2008;28:663–9. https://doi.org/10.1016/j.jeurceramsoc.2007.07.011.
Crossref Google Scholar
Journal of Materiomics
Volume 9 Issue 6,
November 2023
Pages 1141-1150
DOI: 10.1016/j.jmat.2023.07.002
Cite this article:
Yin H, He X, Zhang J, et al. DFT-assisting discovery and characterization of a hexagonal MAB-phase V3PB4. Journal of Materiomics, 2023, 9(6): 1141-1150. https://doi.org/10.1016/j.jmat.2023.07.002

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Received: 12 April 2023
Revised: 06 July 2023
Accepted: 09 July 2023
Published: 02 August 2023
© 2023 The Authors.

This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
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