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Shear strength and sliding behavior of Ni/Al2O3 interfaces: A first-principle study

Published online by Cambridge University Press:  23 March 2012

Xiancong Guo  and
Fulin Shang
Xiancong Guo
Affiliation:
Department of Engineering Mechanics, State Key Laboratory for Mechanical Structure Strength and Vibration, Xi’an Jiaotong University, Xi’an 710049, China
Fulin Shang*
Affiliation:
Department of Engineering Mechanics, State Key Laboratory for Mechanical Structure Strength and Vibration, Xi’an Jiaotong University, Xi’an 710049, China
*
a)Address all correspondence to this author. e-mail: [email protected]
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Abstract

First-principle calculations are performed to investigate the mechanical shear strength and sliding characteristic of Ni(111)/α-Al2O3(0001) interfaces. Two types of interface models are considered, i.e., Al-terminated O-site and O-terminated Al-site models. Mechanical properties such as theoretical shear strength, unstable stacking energy, and critical displacement are examined. It is found that the shear deformation of the Ni/Al2O3 interfaces takes place by a process of successive breaking and rebonding of the Al–O bonds near the Al2 or Al3 atom inside the α-Al2O3 block accompanying the sliding of Ni atomic layer, and finally the Ni/Al2O3 interfaces fail between the Ni atomic layer. Relatively, the Al–O interface possesses a superior shear resistance than the O–Al interface. In addition, the mechanical shear strength and tensile strength are discussed, together with the potential usage of these theoretical results that could offer in fabricating actual thermal barrier coating systems and in analyzing their mechanical response.

Keywords

CoatingStress/strain relationshipStrength
Type
Articles
Information
Journal of Materials Research , Volume 27 , Issue 9 , 14 May 2012 , pp. 1237 - 1244
Copyright
Copyright © Materials Research Society 2012

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References

REFERENCES

1.Mumm, D.R. and Evans, A.G.: On the role of imperfections in the failure of a thermal barrier coating made by electron beam deposition. Acta Mater. 48, 1815 (2000).Google Scholar
2.Evans, A.G., Mumm, D.R., Hutchinson, J.W., Meier, G.H., and Pettit, F.S.: Mechanisms controlling the durability of thermal-barrier coatings. Prog. Mater. Sci. 46, 505 (2001).CrossRefGoogle Scholar
3.Padture, N.P., Gell, M., and Jordan, E.H.: Thermal-barrier coatings for gas-turbine engine applications. Science 296, 280 (2002).CrossRefGoogle ScholarPubMed
4.Mao, W.G., Dai, C.Y., Zhou, Y.C., and Liu, Q.X.: An experimental investigation on thermo-mechanical buckling delamination failure characteristic of air plasma sprayed thermal-barrier coatings. Surf. Coat. Technol. 201, 6217 (2007).Google Scholar
5.Chen, X., Hutchinson, J.W., He, M.Y., and Evans, A.G.: On the propagation and coalescence of delamination cracks in compressed coatings: With application to thermal barrier systems. Acta Mater. 51, 2017 (2003).CrossRefGoogle Scholar
6.Mumm, D.R., Watanabe, M., Evans, A.G., and Pfaendtner, J.A.: The influence of test method on failure mechanisms and durability of a thermal barrier system. Acta Mater. 52, 1123 (2004).CrossRefGoogle Scholar
7.Evans, A.G. and Hutchinson, J.W.: The mechanics of coating delamination in thermal gradients. Surf. Coat. Technol. 201, 7905 (2007).CrossRefGoogle Scholar
8.Wei, Y. and Hutchinson, J.W.: Toughness of Ni/Al2O3 interfaces as dependent on micron-scale plasticity and atomistic-scale separation. Philos. Mag. 88, 3841 (2008).CrossRefGoogle Scholar
9.Zhang, W., Smith, J.R., and Evans, A.G.: The connection between ab initio calculations and interface adhesion measurements on metal/oxide systems: Ni/Al2O3 and Cu/Al2O3. Acta Mater. 50, 3803 (2002).CrossRefGoogle Scholar
10.Shi, S., Tanaka, S., and Kohyama, M.: First-principles investigation of the atomic and electronic structures of α-Al2O3(0001)/Ni(111) interfaces. J. Am. Ceram. Soc. 90, 2429 (2007).CrossRefGoogle Scholar
11.Shi, S., Tanaka, S., and Kohyama, M.: First-principles study of the tensile strength and failure of α-Al2O3(0001)/Ni(111) interfaces. Phys. Rev. B 76, 075431 (2007).Google Scholar
12.Ogata, S., Li, J., Hirosaki, N., Shibutani, Y., and Yip, S.: Ideal shear strain of metals and ceramics. Phys. Rev. B 70, 104104 (2004).CrossRefGoogle Scholar
13.Aouadi, S.M., Basnyat, P., Zhang, Y., Ge, Q., and Filip, P.: Grain boundary sliding mechanisms in ZrN-Ag, ZrN-Au, and ZrN-Pd nanocomposite films. Appl. Phys. Lett. 88, 021902 (2006).Google Scholar
14.Nakamura, K., Mizoguchi, T., Shibata, N., Matsunaga, K., Yamamoto, T., and Ikuhara, Y.: First-principles study of grain boundary sliding in α-Al2O3. Phys. Rev. B 75, 184109 (2007).CrossRefGoogle Scholar
15.Jiang, Y., Wei, Y.G., Smith, J.R., Hutchinson, J.W., and Evans, A.G.: First principles based predictions of the toughness of a metal/oxide interface. Int. J. Mater. Res. 101, 8 (2010).Google Scholar
16.Kresse, G. and Hafner, J.: Abinitio molecular-dynamics for liquid-metals. Phys. Rev. B 47, 558 (1993).Google Scholar
17.Kresse, G. and Furthmuller, J.: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996).CrossRefGoogle ScholarPubMed
18.Guo, X. and Shang, F.: Reinvestigation of the tensile strength and fracture property of Ni(111)/α-Al2O3(0001) interfaces by first-principle calculations. Comput. Mater. Sci. 50, 1711 (2011).Google Scholar
19.Farkas, D.: Atomistic theory and computer simulation of grain boundary structure and diffusion. J. Phys. Condens. Matter 12, 497 (2000).Google Scholar
20.Duan, W., Karki, B.B., and Wentzcovitch, R.M.: High-pressure elasticity of alumina studied by first principles. Am. Mineral. 84, 1961 (1999).CrossRefGoogle Scholar
21.Gieske, J.H. and Barsch, G.R.: Pressure dependence of the elastic constants of single crystalline aluminum oxide. Phys. Status Solidi B 29, 121 (1968).Google Scholar
22.Liu, Y.L., Zhang, Y., Zhou, H.B., Lu, G.H., and Kohyama, M.: Theoretical strength and charge redistribution of fcc Ni in tension and shear. J. Phys. Condens. Matter 20, 335216 (2008).Google Scholar
23.Rice, J.R.: Dislocation nucleation from a crack tip: An analysis based on the Peierls concept. J. Mech. Phys. Solids 40, 239 (1992).Google Scholar
24.Barenblatt, G.I.: The mathematical theory of equilibrium cracks in brittle fracture. Adv. Appl. Mech. 7, 55 (1962).CrossRefGoogle Scholar
25.Dugdale, D.S.: Yielding of steel sheets containing slits. J. Mech. Phys. Solids 8, 100 (1960).CrossRefGoogle Scholar
26.Needleman, A.: A continuum model for void nucleation by inclusion debonding. J. Appl. Mech. 54, 525 (1987).CrossRefGoogle Scholar
27.Xu, X.P. and Needleman, A.: Void nucleation by inclusion debonding in a crystal matrix. Model. Simul. Mater. Sci. Eng. 1, 111 (1993).CrossRefGoogle Scholar
28.Umeno, Y. and Kitamura, T.: Ab initio simulation on ideal shear strength of silicon. Mater. Sci. Eng., B 88, 79 (2002).CrossRefGoogle Scholar