Skip to content
Licensed Unlicensed Requires Authentication Published by De Gruyter June 11, 2013

Adhesion of the γ-Ni(Al)/α-Al2O3 interface: a first-principles assessment

  • John R. Smith , Yong Jiang and Anthony G. Evans


We assess density functional theory studies of the effects of interfacial stoichiometry, Al activity, S segregation and Hf doping on the adhesion of the γ-Ni(Al)/α-Al2O3 interface. Computations of the Al activity in γ-Ni(Al) and of the interfacial phase diagram between 1300 and 1600 K suggest that the interface phase is Al-rich, but close to the boundary with the stoichiometric phase. We reveal that the Al-rich phase has significantly stronger adhesion than the stoichiometric phase and that S substantially decreases the adhesion of both. We demonstrate that doping with Hf yields a substantial improvement in adhesion, manifest in three ways: (i) It can pin S in bulk γ-Ni(Al), even up to 1600 K. (ii) It segregates and, once there, can strengthen the relatively weak stoichiometric interface (attaining a work of separation comparable to that for the strong Al-rich interface). (iii) It has the potential to displace S from interstitial interface sites.

* Correspondence address, Prof. John Smith Materials Department, University of California, Santa Barbara Materials Department, 1355 B Engineering II University of California, Santa Barbara California, 93106-5050, USA Tel.: +1 248 642 6219 Fax: +1 248 642 6219 E-mail:


[1] A.G.Evans, D.R.Mumm, J.W.Hutchinson, G.H.Meier, F.S.Pettit: Prog. Mater. Sci.46 (2001) 505553.10.1016/S0079-6425(00)00020-7Search in Google Scholar

[2] D.R.Mumm, A.G.Evans: Acta Mater.48 (2000) 18151827.10.1016/S1359-6454(99)00473-5Search in Google Scholar

[3] M.Maloney: Pratt & Whitney, private communication.Search in Google Scholar

[4] A.W.Funkenbusch, J.G.Smeggil, N.S.Bornstein: Metall. Trans. A16 (1985) 11641166.10.1007/BF02811687Search in Google Scholar

[5] J.G.Smeggil, A.W.Funkenbusch, N.S.Bornstein: Metall. Trans. A17 (1986) 923932.10.1007/BF02661258Search in Google Scholar

[6] J.L.Smialek: Metall. Trans. A18 (1987) 164167.10.1007/BF02646237Search in Google Scholar

[7] G.H.Meier, F.S.Pettit, J.L.Smialek: Mater. Corros.46 (1995) 232.Search in Google Scholar

[8] A.S.Khanna, C.Wasserfuhr, W.J.Quadakkers, H.Nickel: Mater. Sci. Eng. A120 (1989) 185191.10.1016/0921-5093(89)90738-7Search in Google Scholar

[9] A.Strawbridge, P.Y.Hou: Mater. High Temps.12 (1994) 177181.10.1080/09603409.1994.11689484Search in Google Scholar

[10] B.A.Pint: Oxid. Met.45 (1996) 137.10.1007/BF01046818Search in Google Scholar

[11] B.Gleeson: J. Propulsion and Power22 (2006) 375383.10.2514/1.20734Search in Google Scholar

[12] J.L.Smialek: JOM52 (2000) 2225.10.1007/s11837-000-0110-4Search in Google Scholar

[13] J.Haynes, B.A.Pint, K.L.More, Y.Zhang, I.G.Wright: Oxidation of Metals58 (2002) 513544.10.1023/A:1020525123056Search in Google Scholar

[14] A.Hashibon, C.Elsässer, M.Rühle: Acta Materialia53 (2005) 53235332.10.1016/j.actamat.2005.07.036Search in Google Scholar

[15] W.Zhang, J.R.Smith, A.G.Evans: Acta Materialia50 (2002) 38033816.10.1016/S1359-6454(02)00177-5Search in Google Scholar

[16] W.Zhang, J.R.Smith: Phys. Rev. B61 (2000) 1688316889.10.1103/PhysRevB.61.16883Search in Google Scholar

[17] W.Zhang, J.R.Smith: Phys. Rev. Lett.85 (2000) 32253228.10.1103/PhysRevLett.85.3225Search in Google Scholar PubMed

[18] I.G.Batyrev, A.Alavi, M.W.Finnis: Phys. Rev. B (2000) 46984706.10.1103/PhysRevB.62.4698Search in Google Scholar

[19] There are several more recent results on interfacial stoichiometry effects. For γ-Ni/Al2O3, see X.-G.Wang, J.R.Smith, A.G.Evans: Phys. Rev. B74 (2006) 081403-1081403-4.Search in Google Scholar

[20] For β-NiAl/Al2O3, see J.Fang, W.Zhang, W.Jiang, H.Gu: Phys. Rev. Lett.97 (2006) 246102-1246102-4.10.1103/PhysRevLett.97.246102Search in Google Scholar PubMed

[21] For Cu/Al2O3, see A.Hashibon, C.Elsässer, M.Rühle: Acta Materialia55 (2007) 16571665.10.1016/j.actamat.2006.10.026Search in Google Scholar

[22] Y.Jiang, J.R.Smith, A.G.Evans: Phys. Rev. B74 (2006) 2241101–224110-7.10.1103/PhysRevB.74.224110Search in Google Scholar

[23] W.Zhang, J.R.Smith, X.-G.Wang, A.G.Evans: Phys. Rev. B67 (2003) 245414-1245414-12.10.1103/PhysRevB.67.245414Search in Google Scholar

[24] M.S.Li, P.Y.Hou: Acta Materialia55 (2007) 443453, and references therein.10.1016/j.actamat.2006.07.047Search in Google Scholar

[25] C.Jiang, B.Gleeson: Acta Materialia55 (2007) 16411647.10.1016/j.actamat.2006.10.024Search in Google Scholar

[26] K.M.Carling, E.A.Carter: Acta Materialia55 (2007) 27912803.10.1016/j.actamat.2006.12.020Search in Google Scholar

[27] E.A.Jarvis, A.Christensen, E.A.Carter: Surf. Sci.487 (2001) 5576.10.1016/S0039-6028(01)01071-8Search in Google Scholar

[28] G.Dehm, M.Rühle, G.Ding. R.Raj: Phil. Mag. B71 (1995) 1111.Search in Google Scholar

[29] G.Kresse, J.Furthmüller: in Google Scholar

[30] J.P.Perdew, Y.Wang: Phys. Rev. B45 (1992) 1324413249.10.1103/PhysRevB.45.13244Search in Google Scholar

[31] D.Vanderbilt: Phys. Rev. B41 (1990) 78927895.10.1103/PhysRevB.41.7892Search in Google Scholar

[32] J.R.Smith, W.Zhang: Acta Materialia48 (2000) 43954403.10.1016/S1359-6454(00)00226-3Search in Google Scholar

[33] H.J.Monkhorst, J.D.Pack: Phys. Rev. B13 (1976) 5188.Search in Google Scholar

[34] M.W.Chase, Jr., C.A.Davies, J.R.Downey, Jr., D.J.Frurip, R.A.McDonald, A.N.Syverud: JANAF Thermochemical Tables (J. Phys. Chem. Ref. Data, Vol. 14, Suppl. 1, 1985American Chemical Society and American Institution of Physics, New York, 1985), Part I and II.Search in Google Scholar

[35] K.Parlinski, in: M.R. Johnson, G.J. Kearley, H.G. Büttner (Eds.), Neutrons and Numerical Methods, Proceedings of the Workshop on Neutrons and Numerical Methods, Grenoble, France, 1998, AIP Conf. Proc. 479 (AIP, Woodbury, NY, 1999) 121.Search in Google Scholar

[36] V.M.Eskov, V.V.Samokhval, A.A.Vecher: Russ. Metall.2 (1974) 118.Search in Google Scholar

[37] A.Steiner, K.L.Komarek: Trans. Metall. Soc. AIME230 (1964) 786.Search in Google Scholar

[38] N.C.Oforka: Indian J. Chem. A25 (1986) 1027.Search in Google Scholar

[39] K.Hilpert, M.Miller, H.Gerads, H.Nickel: Ber. Bunsenges. Phys. Chem.94 (1990) 40.Search in Google Scholar

[40] E.Copland: Proceedings of MS&T 07.Search in Google Scholar

[41] We gratefully acknowledge the HRTEM micrograph of Fig. 5 sent to us by M. Rühle. See G.Gutekunst, J.Mayer, M.Rühle: Scripta Metall. Mater.31 (1994) 10971102.10.1016/0956-716X(94)90533-9Search in Google Scholar

[42] T.Hong, J.R.Smith, D.J.Srolovitz: Phys. Rev. B47 (1993) 1361513625.10.1103/PhysRevB.47.13615Search in Google Scholar PubMed

[43] V.Merlin, N.Eustathopoulos: J. Mater. Sci.30 (1995) 3619.Search in Google Scholar

Received: 2007-6-26
Accepted: 2007-9-12
Published Online: 2013-06-11
Published in Print: 2007-12-01

© 2007, Carl Hanser Verlag, München

Downloaded on 3.2.2023 from
Scroll Up Arrow