Energetic Studies on the B Effect on the Oxidation of γ-TiAl Alloys

Abstract:

The energetic study of B effects on the oxidation of γ-TiAl alloys are performed by using the first-principles method based on Density Functional Theory (DFT) in this paper. The surface and interface segregatation of B as well as of the surface adsorption of O are discussed. B is found to preferentially segregat to TiAl subsurface with respect to γ-TiAl bulk. The B segregation at surface decreases oxygen coverage in the initial oxidation process of γ –TiAl alloys, thereby it is beneficial to the decrease of the growth of γ–TiAl alloys oxide film. In the initial oxidation process, oxygen prefers to stay in the vicinity of surface Ti atoms, and B addition is beneficial for the decrease of the growth of A1₂O₃ and TiO₂. After the formation of Al₂O₃ oxide film, B is energetically favoured stayed at interstitial site of α-Al₂O₃ (0001)/γ-TiAl (111) interface, and enhances the adhesion of this interface.

• Periodical: Advanced Materials Research (Volume 1052)
• Pages: 28-33
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1052.28
• Online since: October 2014
• Authors: Guo Ying Zhang*, Gui Li Liu, Jun Shan Bao, Chun Ming Liu, Hui Zhang
• Keywords: First-Principles Calculations, Interface Adhesion, Oxidation Mechanism of γ-Tial Alloys, Surface Adsorption, Surface Segregation

References

[1] Y. W. Kim and D. M. Dimiduk: JOM Vol. 43 (1991), p.40.

[2] A. Rahmel, W. J. Quadakkers and M. Schutze: Mater. Corros. Vol. 46(1995), p.271.

[3] Y. Shid and H. Anada: Mater. Trans. JIM Vol. 35(1994), p.623.

[4] H. E. Zschau, V. Gauthier, G. Schumacher, F. Dettenwanger, M. Schutze, H. Baumann, K. Bethge and M. Graham: Oxid. Met. Vol. 59(2003), p.183.

DOI: 10.1023/a:1023030302118

[5] G. Schumacher, F. Dettenwanger, M. Schütze, A. Iberl and D. Reil: Oxid. Met. Vol. 54 (2000), p.317.

DOI: 10.1023/a:1004606513758

[6] Y. Shida and H. Anada: Oxid. Met. Vol. 45(1996), p.197.

[7] M. Yoshihara, S. Taniguchi and Y. C. Zhu: Metall. Mater. Trans. Vol. 34A (2003), p.2253.

[8] H. Li, S. Q. Wang and H. Q. Ye: J. Mater. Sci. Technol. Vol. 25(2009), p.569.

[9] S. Y. Liu, J. X. Shang, F. H. Wang and Y. Zhang: J. Phys.: Condens. Matter. Vol. 21 (2009), pp.225005-1.

[10] X. X. Wu, Q. E. Wang, F. H. Wang, Y. S. Zhou: Acta. Phys. Sin. Vol. 59(2010), p.7278.

[11] M. D. Segall, P. L. D. Lndan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark and M. C. Payne: J. Phy.: Condens. Matter. Vol. 14 (2002), p.2717.

[12] M. Marlo, V. Milman: Phys. Rev. B Vol. 62(2000), p.2899.

[13] H. J. Monkhorst, J. D. Pack: Phys. Rev. B Vol. 13(1976), p.5188.

[14] B. G. Pfrommer, M. Cote, S. G. Louie and M. L. Cohen: J. Comput. Phys. Vol. 131(1997), p.233.

[15] E. A. Brandes: Smithells Metal Reference Book (Butterworth, London, 1983).

[16] H. D. Amour, D. Schiferl, W. Denner, H. Schulz, W. B. Holzapfel: J. Appl. Phys. Vol. 49(1978), p.4411.

[17] M. R. Shanabarger: Appl. Surf. Sci. Vol. 134(1998), p.179.

[18] A. Christensen: Phys. Rev. B Vol. 62(2000), p.16968.