Abstract
The newly synthesized novel double-Ga layer nanolaminated carbide Mo2Ga2C is stimulating tremendous research interests. In the present exploration of Mo2Ga2C structure, another plausible metastable structure with close-packed Ga layers is predicted from density functional calculations. This new structure (denoted as m-structure) is slightly less stable by only 52 meV/atom than the experimentally determined structure (e-structure) with on-top stacked Ga layers. Importantly, this m-structure is dynamically stable from the calculated phonon dispersion. Moreover, the stability behavior of this m-structure under compression shows that possible phase transition from e-phase to m-phase could occur under a pressure above 24.3 GPa, which requires further experimental confirmation. Phase transition model is proposed, and the energy barrier for phase transition is further derived. The electronic structures show that Mo–C bonds and Ga–Ga bonds are weaker in metastable m-phase than in e-phase. During compression, more strengthening of Ga–Ga and Mo–Ga bonds and less weakening of Mo–Mo bonds in m-phase explain the stabilization of m-phase under pressure.
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References
Radovic M, Barsoum MW (2013) MAX phases: bridging the gap between metals and ceramics. Am Ceram Soc Bull 92(3):20–27
Barsoum MW, Radovic M (2011) Elastic and mechanical properties of the MAX phases. Annu Rev Mater Sci 41(1):195–227
Shein IR, Ivanovskii AL (2011) Elastic properties of superconducting MAX phases from first-principles calculations. Phys Status Solidi B Basic Solid State Phys 248(1):228–232
Sun ZM (2011) Progress in research and development on MAX phases: a family of layered ternary compounds. Int Mater Rev 56(3):143–166
Eklund P, Beckers M, Jansson U, Högberg H, Hultman L (2010) The Mn+1AXn phases: materials science and thin-film processing. Thin Solid Films 518(8):1851–1878
Wang X, Zhou Y (2010) Layered machinable and electrically conductive Ti2AlC and Ti3AlC2 ceramics: a review. J Mater Sci Technol 26(5):385–416
Wang J, Zhou Y (2009) Recent progress in theoretical prediction, preparation, and characterization of layered ternary transition-metal carbides. Annu Rev Mater Sci 39:415–443
Sun Z (2011) Progress in research and development on MAX phases: a family of layered ternary compounds. Int Mater Rev 56(3):143–166
Bugnet M, Cabioc’h T, Mauchamp V, Guerin P, Marteau M, Jaouen M (2010) Stability of the nitrogen-deficient Ti2AlNx MAX phase in Ar2+-irradiated (Ti, Al)N/Ti2AlNx multilayers. J Mater Sci 45(20):5547–5552. doi:10.1007/s10853-010-4615-0
Hu C, Lai C-C, Tao Q, Lu J, Halim J, Sun L, Zhang J, Yang J, Anasori B, Wang J, Sakka Y, Hultman L, Eklund P, Rosen J, Barsoum MW (2015) Mo2Ga2C: a new ternary nanolaminated carbide. Chem Commun 51(30):6560–6563
Lai CC, Meshkian R, Dahlqvist M, Lu J, Näslund LÅ, Rivin O, Caspi EN, Ozeri O, Hultman L, Eklund P, Barsoum MW, Rosen J (2015) Structural and chemical determination of the new nanolaminated carbide Mo2Ga2C from first principles and materials analysis. Acta Mater 99:157–164
Horlait D, Grasso S, Chroneos A, Lee WE (2016) Attempts to synthesise quaternary MAX phases (Zr, M)2AlC and Zr2(Al, A)C as a way to approach Zr2AlC. Mater Res Lett. doi:10.1080/21663831.2016.1143053
Lapauw T, Halim J, Lu J, Cabioc’h T, Hultman L, Barsoum M, Lambrinou K, Vleugels J (2016) Synthesis of the novel Zr3AlC2 MAX phase. J Eur Ceram Soc 36(3):943–947
Cuskelly DT, Richards ER, Kisi EH, Keast VJ (2015) Ti3GaC2 and Ti3InC2: first bulk synthesis, DFT stability calculations and structural systematics. J Solid State Chem 230:418–425
Petruhins A, Ingason AS, Lu J, Magnus F, Olafsson S, Rosen J (2015) Synthesis and characterization of magnetic (Cr0.5Mn0.5)2GaC thin films. J Mater Sci 50(13):4495–4502. doi:10.1007/s10853-015-8999-8
Farber L, Levin I, Barsoum M, El-Raghy T, Tzenov T (1999) High-resolution transmission electron microscopy of some Tin+1AXn compounds (n = 1, 2; A = Al or Si; X = C or N). J Appl Phys 86:2540–2543
Yu R, Zhan Q, He L, Zhou Y, Ye H (2002) Polymorphism of Ti3SiC2. J Mater Res 17(05):948–950
Sun Z, Zhou J, Music D, Ahuja R, Schneider J (2006) Phase stability of Ti3SiC2 at elevated temperatures. Scr Mater 54(1):105–107
Romero M, Escamilla R (2012) First-principles calculations of structural, elastic and electronic properties of Nb2SnC under pressure. Comput Mater Sci 55:142–146
Manoun B, Saxena SK, El-Raghy T, Barsoum MW (2006) High-pressure X-ray diffraction study of Ta4AlC3. Appl Phys Lett 88(20):201902–201905
Manoun B, Gulve RP, Saxena SK, Gupta S, Barsoum MW, Zha CS (2006) Compression behavior of M 2AlC (M = Ti, V, Cr, Nb, and Ta) phases to above 50 GPa. Phys Rev B 73(2):024110–024117
Denis M, Jens E, Jochen MS (2007) Phase stability and elastic properties of Tan+1AlCn (n = 1–3) at high pressure and elevated temperature. J Phys Condens Matter 19(13):136207–136215
Manoun B, Amini S, Gupta S, Saxena SK, Barsoum MW (2007) On the compression behavior of Cr2GeC and V2GeC up to quasi-hydrostatic pressures of 50 GPa. J Phys Condens Matter 19(45):456218–456225
Kulkarni SR, Vennila RS, Phatak NA, Saxena S, Zha C, El-Raghy T, Barsoum M, Luo W, Ahuja R (2008) Study of Ti2SC under compression up to 47 GPa. J Alloys Compd 448(1):L1–L4
Finkel P, Seaman B, Harrell K, Palma J, Hettinger JD, Lofland SE, Ganguly A, Barsoum MW, Sun Z, Li S, Ahuja R (2004) Electronic, thermal, and elastic properties of Ti3Si1−xGexC2 solid solutions. Phys Rev B 70(8):085104–085110
Meshkian R, Ingason AS, Dahlqvist M, Petruhins A, Arnalds UB, Magnus F, Lu J, Rosen J (2015) Theoretical stability, thin film synthesis and transport properties of the Mon+1GaCn MAX phase. Phys Status Solidi Rapid Res Lett 9(3):197–201
Yi J-X, Chen P, Li D-L, Xiao X-B, Zhang W-B, Tang B-Y (2010) Elastic and electronic properties of a new MAX compound from first-principles calculations. Solid State Commun 150(1–2):49–53
Jiao Z, Ma S, Wang T (2015) High-pressure phase stability, mechanical properties and bonding characteristics of Ti4GeC3 compound. Solid State Sci 39:97–104
Yang T, Wang C, Taylor CA, Huang X, Huang Q, Li F, Shen L, Zhou X, Xue J, Yan S (2014) The structural transitions of Ti3AlC2 induced by ion irradiation. Acta Mater 65:351–359
Agne MT, Barsoum MW (2016) Enthalpy of formation and thermodynamic parameters of the MAX phase V2AlC. J Alloys Compd 665:218–224
Shein IR, Ivanovskii AL (2010) Structural, elastic, electronic properties and fermi surface for superconducting Mo2GaC in comparison with V2GaC and Nb2GaC from first principles. Phys C 470(13–14):533–537
Cover M, Warschkow O, Bilek M, McKenzie D (2009) A comprehensive survey of M2AX phase elastic properties. J Phys Condens Matter 21(30):305403–305411
Sun W, Luo W, Ahuja R (2012) Role of correlation and relativistic effects in MAX phases. J Mater Sci 47(21):7615–7620. doi:10.1007/s10853-012-6609-6
Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50(24):17953–17979
Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865–3868
Kresse G, Furthmuller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54(16):11169–11186
Kresse G, Furthmuller J (1996) Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6(1):15–50
Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13(12):5188–5192
Methfessel M, Paxton AT (1989) High-precision sampling for Brillouin-zone integration in metals. Phys Rev B 40(6):3616–3621
Blöchl PE, Jepsen O, Andersen OK (1994) Improved tetrahedron method for Brillouin-zone integrations. Phys Rev B 49(23):16223–16232
Bai Y, He X, Wang R (2015) Lattice dynamics of Al-containing MAX-phase carbides: a first-principle study. J Raman Spectrosc 46(9):784–794
Dhakal C, Aryal S, Sakidja R, Ching W-Y (2015) Approximate lattice thermal conductivity of MAX phases at high temperature. J Eur Ceram Soc 35(12):3203–3212
Spanier JE, Gupta S, Amer M, Barsoum MW (2005) Vibrational behavior of the Mn+1AXn phases from first-order raman scattering(M = Ti, V, Cr, a = Si, x = C, N). Phys Rev B 71(1):012103–012104
Deringer VL, Tchougréeff AL, Dronskowski R (2011) Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets. J Phys Chem A 115(21):5461–5466
Dronskowski R, Bloechl PE (1993) Crystal orbital hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations. J Phys Chem 97(33):8617–8624
Maintz S, Deringer VL, Tchougréeff AL, Dronskowski R (2013) Analytic projection from plane-wave and paw wavefunctions and application to chemical-bonding analysis in solids. J Comput Chem 34(29):2557–2567
Emmerlich J, Music D, Houben A, Dronskowski R, Schneider JM (2007) Systematic study on the pressure dependence of M 2AlC phases (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W). Phys Rev B 76(22):224111–224117
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The financial support from the NSFC (51461002) is gratefully appreciated.
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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 51, 8452–8460 (2016). https://doi.org/10.1007/s10853-016-0105-3
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DOI: https://doi.org/10.1007/s10853-016-0105-3