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Journal of Advanced Ceramics 2022, 11(2): 273-282 https://doi.org/10.1007/s40145-021-0531-9
Research Article | Open Access | Issue | Published: 11 January 2022

Density-functional-theory predictions of mechanical behaviour and thermal properties as well as experimental hardness of the Ga-bilayer Mo2Ga2C

Show Author's Information Xinxin QIa,  Weilong YINa,  Sen JINb,  Aiguo ZHOUb,  Xiaodong HEa,  Guangping SONGa,  Yongting ZHENGa,  Yuelei BAIa( )
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
School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454003, China
Keywords:
first-principles, MAX phase, thermal expansion, damage tolerance, heat capacity
Cite this article:
QI X, YIN W, JIN S, et al. Density-functional-theory predictions of mechanical behaviour and thermal properties as well as experimental hardness of the Ga-bilayer Mo2Ga2C. Journal of Advanced Ceramics, 2022, 11(2): 273-282. https://doi.org/10.1007/s40145-021-0531-9
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Abstract Full text About this article

Mo2Ga2C is a new MAX phase with a stacking Ga-bilayer as well as possible unusual properties. To understand this unique MAX phase structure and promote possible future applications, the structure, chemical bonding, and mechanical and thermodynamic properties of Mo2Ga2C were investigated by first-principles. Using the "bond stiffness" model, the strongest covalent bonding (1162 GPa) was formed between Mo and C atoms in Mo2Ga2C, while the weakest Ga-Ga (389 GPa) bonding was formed between two Ga-atomic layers, different from other typical MAX phases. The ratio of the bond stiffness of the weakest bond to the strongest bond (0.33) was lower than 1/2, indicating the high damage tolerance and fracture toughness of Mo2Ga2C, which was confirmed by indentation without any cracks. The high-temperature heat capacity and thermal expansion of Mo2Ga2C were calculated in the framework of quasi-harmonic approximation from 0 to 1300 K. Because of the metal-like electronic structure, the electronic excitation contribution became more significant with increasing temperature above 300 K.


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Density-functional-theory predictions of mechanical behaviour and thermal properties as well as experimental hardness of the Ga-bilayer Mo2Ga2C

Show Author's information Xinxin QIa, Weilong YINa, Sen JINb, Aiguo ZHOUb, Xiaodong HEa, Guangping SONGa, Yongting ZHENGa, Yuelei BAIa( )
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
School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454003, China

Abstract

Mo2Ga2C is a new MAX phase with a stacking Ga-bilayer as well as possible unusual properties. To understand this unique MAX phase structure and promote possible future applications, the structure, chemical bonding, and mechanical and thermodynamic properties of Mo2Ga2C were investigated by first-principles. Using the "bond stiffness" model, the strongest covalent bonding (1162 GPa) was formed between Mo and C atoms in Mo2Ga2C, while the weakest Ga-Ga (389 GPa) bonding was formed between two Ga-atomic layers, different from other typical MAX phases. The ratio of the bond stiffness of the weakest bond to the strongest bond (0.33) was lower than 1/2, indicating the high damage tolerance and fracture toughness of Mo2Ga2C, which was confirmed by indentation without any cracks. The high-temperature heat capacity and thermal expansion of Mo2Ga2C were calculated in the framework of quasi-harmonic approximation from 0 to 1300 K. Because of the metal-like electronic structure, the electronic excitation contribution became more significant with increasing temperature above 300 K.

Keywords: first-principles, MAX phase, thermal expansion, damage tolerance, heat capacity

References(61)

[3]
Barsoum MW. The MN+1AXN phases: A new class of solids: Thermodynamically stable nanolaminates. Prog Solid State Chem 2000, 28: 201-281.
DOI Google Scholar
[4]
Mitro SK, Hadi MA, Parvin F, et al. Effect of boron incorporation into the carbon-site in Nb2SC MAX phase: Insights from DFT. J Mater Res Technol 2021, 11: 1969-1981.
DOI Google Scholar
[5]
Hadi MA. Superconducting phases in a remarkable class of metallic ceramics. J Phys Chem Solids 2020, 138: 109275.
DOI Google Scholar
[6]
Kota S, Zapata-Solvas E, Ly A, et al. Synthesis and characterization of an alumina forming nanolaminated boride: MoAlB. Sci Rep 2016, 6: 26475.
DOI Google Scholar
[7]
Bai YL, Qi XX, Duff A, et al. Density functional theory insights into ternary layered boride MoAlB. Acta Mater 2017, 132: 69-81.
DOI Google Scholar
[8]
Zhang HL, Kim JY, Su RR, et al. Defect behavior and radiation tolerance of MAB phases (MoAlB and Fe2AlB2) with comparison to MAX phases. Acta Mater 2020, 196: 505-515.
DOI Google Scholar
[9]
Ali MA, Hadi MA, Hossain MM, et al. Theoretical investigation of structural, elastic, and electronic properties of ternary boride MoAlB. Phys Status Solidi B 2017, 254: 1700010.
DOI Google Scholar
[10]
Gong YM, Tian WB, Zhang PG, et al. Slip casting and pressureless sintering of Ti3AlC2. J Adv Ceram 2019, 8: 367-376.
DOI Google Scholar
[11]
Niu YH, Fu S, Zhang KB, et al. Synthesis, microstructure, and properties of high purity Mo2TiAlC2 ceramics fabricated by spark plasma sintering. J Adv Ceram 2020, 9: 759-768.
DOI Google Scholar
[12]
Tallman DJ, Anasori B, Barsoum MW. A critical review of the oxidation of Ti2AlC, Ti3AlC2 and Cr2AlC in air. Mater Res Lett 2013, 1: 115-125.
DOI Google Scholar
[13]
Barsoum MW. The Mn+1AXn phases and their properties. Ceramics Science and Technology 2010: 299-347.
DOI Google Scholar
[14]
Barsoum MW, Radovic M. Elastic and mechanical properties of the MAX phases. Annu Rev Mater Res 2011, 41: 195-227.
DOI Google Scholar
[15]
Bouhemadou A, Khenata R, Kharoubi M, et al. First-principles study of structural and elastic properties of Sc2AC (A = Al, Ga, In, Tl). Solid State Commun 2008, 146: 175-180.
DOI Google Scholar
[16]
Nasir MT, Hadi MA, Naqib SH, et al. Zirconium metal-based MAX phases Zr2AC (A = Al, Si, P and S): A first-principles study. Int J Mod Phys B 2014, 28: 1550022.
DOI Google Scholar
[17]
Khatun MR, Ali MA, Parvin F, et al. Elastic, thermodynamic and optical behavior of V2AC (A = Al, Ga) MAX phases. Results Phys 2017, 7: 3634-3639.
DOI Google Scholar
[18]
Horlait D, Middleburgh SC, Chroneos A, et al. Synthesis and DFT investigation of new bismuth-containing MAX phases. Sci Rep 2016, 6: 18829.
DOI Google Scholar
[19]
Ali MA, Nasir MT, Khatun MR, et al. An ab initio investigation of vibrational, thermodynamic, and optical properties of Sc2AlC MAX compound. Chin Phys B 2016, 25: 103102.
DOI Google Scholar
[20]
Xu Q, Zhou YC, Zhang HM, et al. Theoretical prediction, synthesis, and crystal structure determination of new MAX phase compound V2SnC. J Adv Ceram 2020, 9: 481-492.
DOI Google Scholar
[21]
Hadi MA, Christopoulos SRG, Chroneos A, et al. Elastic behaviour and radiation tolerance in Nb-based 211 MAX phases. Mater Today Commun 2020, 25: 101499.
DOI Google Scholar
[22]
Hadi MA, Dahlqvist M, Christopoulos SRG, et al. Chemically stable new MAX phase V2SnC: A damage and radiation tolerant TBC material. RSC Adv 2020, 10: 43783-43798.
DOI Google Scholar
[23]
Azzouz-Rached A, Hadi MA, Rached H, et al. Pressure effects on the structural, elastic, magnetic and thermodynamic properties of Mn2AlC and Mn2SiC MAX phases. J Alloys Compd 2021, 885: 160998.
DOI Google Scholar
[24]
Toth LE. High superconducting transition temperatures in the molybdenum carbide family of compounds. J Less Common Met 1967, 13: 129-131.
DOI Google Scholar
[25]
Hu CF, Li C, Halim J, et al. On the rapid synthesis of the ternary Mo2GaC. J Am Ceram Soc 2015, 98: 2713-2715.
DOI Google Scholar
[26]
Shein IR, Ivanovskii AL. Structural, elastic, electronic properties and Fermi surface for superconducting Mo2GaC in comparison with V2GaC and Nb2GaC from first principles. Phys C: Supercond 2010, 470: 533-537.
DOI Google Scholar
[27]
Hu C, Lai CC, Tao Q, et al. Mo2Ga2C: A new ternary nanolaminated carbide. Chem Commun Camb Engl 2015, 51: 6560-6563.
DOI Google Scholar
[28]
Meshkian R, Näslund LÅ, Halim J, et al. Synthesis of two-dimensional molybdenum carbide, Mo2C, from the gallium based atomic laminate Mo2Ga2C. Scripta Mater 2015, 108: 147-150.
DOI Google Scholar
[29]
Hadi MA. New ternary nanolaminated carbide Mo2Ga2C: A first-principles comparison with the MAX phase counterpart Mo2GaC. Comput Mater Sci 2016, 117: 422-427.
DOI Google Scholar
[30]
Wang HC, Wang JN, Shi XF, et al. Possible new metastable Mo2Ga2C and its phase transition under pressure: A density functional prediction. J Mater Sci 2016, 51: 8452-8460.
DOI Google Scholar
[31]
He HT, Jin S, Fan GX, et al. Synthesis mechanisms and thermal stability of ternary carbide Mo2Ga2C. Ceram Int 2018, 44: 22289-22296.
DOI Google Scholar
[32]
Jin S, Su TC, Hu QK, et al. Thermal conductivity and electrical transport properties of double-A-layer MAX phase Mo2Ga2C. Mater Res Lett 2020, 8: 158-164.
DOI Google Scholar
[33]
Barsoum MW. Mechanical Properties: Ambient Temperature, MAX Phase. Weinheim (Germany): Wiley-VCH Verlag GmbH & Co. KGaA, 2013.
[34]
Wang JY, Zhou YC. Ab initio investigation of the electronic structure and bonding properties of the layered ternary compound Ti3SiC2 at high pressure. J Phys: Condens Matter 2003, 15: 1983-1991.
DOI Google Scholar
[35]
Emmerlich J, Music D, Houben A, et al. Systematic study on the pressure dependence of M2AlC phases (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W). Phys Rev B 2007, 76: 224111.
Google Scholar
[36]
Wang JM, Wang JY, Zhou YC, et al. Phase stability, electronic structure and mechanical properties of ternary-layered carbide Nb4AlC3: An ab initio study. Acta Mater 2008, 56: 1511-1518.
DOI Google Scholar
[37]
Bai YL, He XD, Sun Y, et al. Chemical bonding and elastic properties of Ti3AC2 phases (A = Si, Ge, and Sn): A first-principle study. Solid State Sci 2010, 12: 1220-1225.
DOI Google Scholar
[38]
Bai YL, Qi XX, He XD, et al. Phase stability and weak metallic bonding within ternary-layered borides CrAlB, Cr2AlB2, Cr3AlB4, and Cr4AlB6. J Am Ceram Soc 2019, 102: 3715-3727.
DOI Google Scholar
[39]
Bai YL, He XD, Wang RG, et al. An ab initio study on compressibility of Al-containing MAX-phase carbides. J Appl Phys 2013, 114: 173709.
DOI Google Scholar
[40]
Amini S, Barsoum MW, El-Raghy T. Synthesis and mechanical properties of fully dense Ti2SC. J Am Ceram Soc 2007, 90: 3953-3958.
Google Scholar
[41]
Bai YL, Yin H, Song GP, et al. High-fracture-toughness ternary layered ceramics: from the MAX to MAB phases. J Mater Eng 2021, 49: 1-23.
Google Scholar
[42]
Luo Q, Guo YL, Liu B, et al. Thermodynamics and kinetics of phase transformation in rare earth-magnesium alloys: A critical review. J Mater Sci Technol 2020, 44: 171-190.
DOI Google Scholar
[43]
Togo A, Chaput L, Tanaka I, et al. First-principles phonon calculations of thermal expansion in Ti3SiC2, Ti3AlC2, and Ti3GeC2. Phys Rev B 2010, 81: 174301.
Google Scholar
[44]
Qi XX, Song GP, Yin WL, et al. Phase stability and mechanical property of newly-discovered ternary layered boride Cr4AlB4. J Inorg Mater 2020, 35: 53-60. (in Chinese).
Google Scholar
[45]
Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B Condens Matter 1996, 54: 11169-11186.
DOI Google Scholar
[46]
Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett 1996, 77: 3865-3868.
DOI Google Scholar
[47]
Hammer B, Hansen LB, Nørskov JK. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals. Phys Rev B 1999, 59: 7413-7421.
DOI Google Scholar
[48]
Perdew JP, Chevary JA, Vosko SH, et al. Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys Rev B 1993, 48: 4978.
DOI Google Scholar
[49]
Ceperley DM, Alder BJ. Ground state of the electron gas by a stochastic method. Phys Rev Lett 1980, 45: 566-569.
DOI Google Scholar
[50]
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.
Google Scholar
[51]
Wolverton C, Zunger A. First-principles theory of short-range order, electronic excitations, and spin polarization in Ni-V and Pd-V alloys. Phys Rev B Condens Matter 1995, 52: 8813-8828.
DOI Google Scholar
[52]
Jin S, Wang ZT, Du YQ, et al. Hot-pressing sintering of double-A-layer MAX phase Mo2Ga2C. J Inorg Mater 2020, 35: 41-45.
Google Scholar
[53]
Bai YL, Qi XX, Duff A, et al. Density functional theory insights into ternary layered boride MoAlB. Acta Mater 2017, 132: 69-81.
DOI Google Scholar
[54]
Lai CC, Meshkian R, Dahlqvist M, et al. Structural and chemical determination of the new nanolaminated carbide Mo2Ga2C from first principles and materials analysis. Acta Mater 2015, 99: 157-164.
DOI Google Scholar
[55]
Zhou YC, Sun ZM. Electronic structure and bonding properties of layered machinable Ti2AlC and Ti2AlN ceramics. Phys Rev B 2000, 61: 12570-12573.
DOI Google Scholar
[56]
Bai YL, He XD, Li YB, et al. An ab initio study of the electronic structure and elastic properties of the newly discovered ternary carbide Ti4GaC3. Solid State Commun 2009, 149: 2156-2159.
DOI Google Scholar
[57]
Bai YL, He XD, Wang RG, et al. Effect of transition metal (M) and M-C slabs on equilibrium properties of Al-containing MAX carbides: An ab initio study. Comput Mater Sci 2014, 91: 28-37.
DOI Google Scholar
[58]
He XD, Bai YL, Zhu CC, et al. General trends in the structural, electronic and elastic properties of the M3AlC2 phases (M = transition metal): A first-principle study. Comput Mater Sci 2010, 49: 691-698.
DOI Google Scholar
[59]
Zhou YC, He LF, Lin ZJ, et al. Synthesis and structure-property relationships of a new family of layered carbides in Zr-Al(Si)-C and Hf-Al(Si)-C systems. J Eur Ceram Soc 2013, 33: 2831-2865.
DOI Google Scholar
[60]
Hug G. Electronic structures of and composition gaps among the ternary carbides Ti2MC. Phys Rev B 2006, 74: 184113.
DOI Google Scholar
[61]
Bai YL, Duff A, Jayaseelan DD, et al. DFT predictions of crystal structure, electronic structure, compressibility, and elastic properties of Hf-Al-C carbides. J Am Ceram Soc 2016, 99: 3449-3457.
DOI Google Scholar
[62]
Baehr HD. Thermochemical properties of inorganic substances. Forschung Im Ingenieurwesen 1992, 58: 103.
DOI Google Scholar
[63]
Lane NJ, Vogel SC, Caspi EaN, et al. High-temperature neutron diffraction and first-principles study of temperature- dependent crystal structures and atomic vibrations in Ti3AlC2, Ti2AlC, and Ti5Al2C3. J Appl Phys 2013, 113: 183519.
DOI Google Scholar
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Publication history

Received: 21 June 2021
Revised: 27 August 2021
Accepted: 31 August 2021
Published: 11 January 2022
Issue date: February 2022

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© The Author(s) 2021.

Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant Nos. 51972080 and 51772077), the Shenzhen Science and Technology Program (Grant No. KQTD2016112814303055), and the science foundation of National Key Laboratory of Science and Technology on Advanced Composites in Special Environments.

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