Theoretical Investigation on Mechanical and Thermal Properties of a Promising Thermal Barrier Material: Yb3Al5O12

doi:10.1016/j.jmst.2014.06.007

Abstract

Abstract: An investigation on the mechanical and thermal properties of Yb₃Al₅O₁₂ is conducted by a combination of first-principles calculations and chemical bond theory calculation. Density functional theory (DFT) computations were performed for the structural, mechanical, and thermal properties, and the results are confirmed by chemical bond theory. Based on the calculated equilibrium crystal structure, heterogeneous bonding nature is revealed. The full set of elastic constants and mechanical properties of Yb₃Al₅O₁₂ are presented for the first time. The thermal expansion coefficient of Yb₃Al₅O₁₂ is calculated to be 7.5 × 10^-6 K^–1 by chemical bond theory. In addition, the minimum thermal conductivity of Yb₃Al₅O₁₂ is estimated to be 1.22 W m^-1 K^-1, and the origin of such low thermal conductivity is discussed. Our theoretical results highlight the potential of Yb₃Al₅O₁₂ as a prospective thermal barrier coating material.

Key words: Thermal barrier coating, Ytterbium aluminum garnet, First principles calculations, Chemical bond theory

Zhou Yanchun, Xiang Huimin, Feng Zhihai. Theoretical Investigation on Mechanical and Thermal Properties of a Promising Thermal Barrier Material: Yb₃Al₅O₁₂[J]. J. Mater. Sci. Technol., 2014, 30(7): 631-638.

References

[1] D.R. Clarke,C.G. Levi,Annu. Rev. Mater. Res.,33 (2003), pp.383–417
[2] D.R. Clarke,S.R. Phillpot,Mater. Today,8 (2005), pp.22–29
[3] A.J. Slifka,B.J. Filla,J.M. Phelps,G. Bancke,C.C. Berndt,J. Therm,Spray Technol.,7 (1998), pp.43–46
[4] R.A. Miller,J.L. Smialek,R.G. Garlick,,in: A.H. Heuer,L.W. Hobbs (Eds.),Advances in Ceramics,Science and Technology of Zirconia,Vol. 3,American Ceramic Society,Columbus,OH (1981), pp.241–251
[5] P. Ramaswamy,S. Seetharamu,K.B.R. Varma,K.J. Rao,J. Therm,Spray Technol.,7 (1998), pp.497–504
[6] Y. Harada,T. Suzuki,K. Hirano,N. Nakagawa,Y. Waku,J. Eur. Ceram. Soc.,25 (2005), pp.1275–1283
[7] P. Djemia,F. Tétard,K. Bouamama,E. Charron,D. Tétard,Y. Rabinovitch,J. Eur. Ceram. Soc.,27 (2007), pp.4719–4725
[8] G.S. Corman,Ceram. Eng. Sci. Proc.,12 (1991), pp.1745–1766
[9] G.S. Corman,J. Mater. Sci. Lett.,12 (1993), pp.379–382
[10] X. Zhan,Z. Li,B. Liu,J.Y. Wang,Y.C. Zhou,Z.J. Hu,J. Am. Ceram. Soc.,95 (2012), pp.1429–1434
[11] H. Klemm,J. Am. Ceram. Soc.,93 (2010), pp.1501–1522
[12] Y. Wu,J. Li,Y. Pan,Q. Liu,J. Guo,Ceram. Int.,35 (2009), pp.25–27
[13] V.I. Chani,A. Yoshikawa,H. Machida,T. Fukuda,Mater. Sci. Eng. B,75 (2003), pp.53–60
[14] X. Xu,Z. Zhao,J. Xu,P. Deng,J. Cryst. Growth,257 (2003), pp.272–275
[15] D.R. Clarke,Surf. Coat. Technol.,163–164 (2003), pp.67–74
[16] B. Liu,J.Y. Wang,F.Z. Li,Y.C. Zhou,Acta Mater.,58 (2010), pp.4369–4377
[17] G.A. Slack,J. Phys. Chem. Solids,34 (1973), pp.321–335
[18] M.D. Segall,P.J.D. Lindan,M.J. Probert,C.J. Pickard,P.J. Hasnip,S.J. Clark,M.C. Payne,J. Phys. Condens. Matter,14 (2002), pp.2717–2743
[19] J.S. Lin,A. Qteish,M.C. Payne,V. Heine,Phys. Rev. B,47 (1993), pp.4174–4180
[20] D.M. Ceperley,B.J. Alder,Phys. Rev. Lett.,45 (1980), pp.566–569
[21] J. Feng,B. Xiao,C.L. Wan,Z.X. Qu,Z.C. Huang,J.C. Chen,R. Zhou,W. Pan,Acta Mater.,59 (2011), pp.1742–1760
[22] H.J. Monkhorst,J.D. Pack,Phys. Rev. B,13 (1976), pp.5188–5192
[23] B.G. Pfrommer,M. C?té,S.G. Louie,M.L. Cohen,J. Comput. Phys.,131 (1997), pp.233–240
[24] V. Milman,M.C. Warren,J. Phys. Condens. Matter,13 (2001), pp.241–245
[25] W. VoigtLehrbuch der Kristallphysik,Leipzig,Taubner (1928)
[26] A. Reuss,Z. Angew,Math. Mech.,9 (1929), pp.49–58
[27] R. Hill,Proc. Phys. Soc. A,65 (1952), pp.349–354
[28] D.J. GreenAn Introduction to the Mechanical Properties of Ceramics,Cambridge University Press,Cambridge (1993)
[29] B.D. Sanditov,S.B. Tsydypov,D.S. Sanditov,Acoust. Phys.,53 (2007), pp.594–597
[30] H.M. Xiang,F.Z. Hai,Y.C. Zhou,J. Eur. Ceram. Soc.,34 (2014), pp.1809–1818
[31] Y.C. Zhou,B. Liu,J. Eur. Ceram. Soc.,33 (2013), pp.2817–2821
[32] O.L. Anderson,J. Phys. Chem. Solids,24 (1963), pp.909–917
[33] J.C. Phillips,J.A.V. Vechten,Phys. Rev. Lett.,22 (1969), pp.705–708
[34] J.A.V. Vechten,Phys. Rev.,182 (1969), pp.891–905
[35] B.F. Levine,J. Chem. Phys.,59 (1973), pp.1463–1486
[36] D. Xue,S. Zhang,J. Phys. Condens. Matter,8 (1996), pp.1949–1956
[37] D. Liu,S. Zhang,Z. Wu,Inorg. Chem.,42 (2003), pp.2465–2469
[38] S. Zhang,H. Li,H. Li,S. Zhou,X. Cao,J. Phys. Chem. B,111 (2007), pp.1304–1309
[39] S. Zhang,H. Li,L. Li,S. Zhou,Appl. Phys. Lett.,91 (2007), p.251905
[40] S. Zhang,H. Li,S. Zhou,T. Pan,Jpn. J. Appl. Phys.,45 (2006), pp.8801–8804
[41] L. Dobrzycki,E. Bulska,D.A. Pawlak,Z. Frukacz,K. Wozniak,Inorg. Chem.,43 (2004), pp.7656–7664
[42] L. Pauling,J. Am. Chem. Soc.,51 (1929), pp.1010–1026
[43] M. Born,K. HuangDynamical Theory of Crystal Lattices,Oxford University Press,London (1954)
[44] W.R.L. Lambrecht,B. Segall,M. Methfessel,M.V. Schilfgaarde,Phys. Rev. B,44 (1991), pp.3685–3694
[45] Z.G. Wu,X.J. Chen,V.V. Struzhkin,R.E. Cohen,Phys. Rev. B,71 (2005), p.214103
[46] Z.M. Sun,Y.C. Zhou,Phys. Rev. B,60 (1999), pp.1441–1443
[47] X.Q. Chen,H.Y. Niu,D.Z. Li,Y.Y. Li,Intermetallics,19 (2011), pp.1275–1281
[48] F. Gao,J. He,E. Wu,S. Liu,D. Yu,D. Li,S. Zhang,Y. Tian,Phys. Rev. Lett.,91 (2003), p.015502
[49] J.F. NyePhysical Properties of Crystals: Their Representation by Tensors and Matrices,Oxford Science Publications,Oxford (1985)
[50] C. Zener,Phys. Rev.,71 (1947), pp.846–851
[51] R.P. Ingel,D. Lewis III,J. Am. Ceram. Soc.,71 (1988), pp.265–271
[52] M.A. Blanco,E. Francisco,V. Lua?a,Comput. Phys. Commun.,158 (2004), pp.57–72
[53] R. Car,M. Parrinello,Phys. Rev. Lett.,55 (1985), pp.2471–2474
[54] R.D. Shannon,C.T. Prewitt,Acta Crystallogr. B,25 (1969), pp.925–946
[55] P. Wu,A.D. Pelton,J. Alloy. Compd.,179 (1992), pp.259–287
[56] B. Liu,J.Y. Wang,Y.C. Zhou,T. Liao,F.Z. Li,Acta Mater.,55 (2007), pp.2949–2957

Theoretical Investigation on Mechanical and Thermal Properties of a Promising Thermal Barrier Material: Yb₃Al₅O₁₂

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