Abstract
First-principles method was performed to predict the effect of Ti addition on thickness and adhesion of 55 pct Al-Zn-1.6 pct Si coating. The results of optimized geometric configurations, total energy, and charge distributions for the Ti substitution in Fe2Al5 and FeAl3 phases indicated Ti will grab electronic charges from Al atoms, form bonds with neighboring Al, which will reduce the growth of Fe-Al intermetallic layers, and finally enhance the adhesion of the coating/substrate. Furthermore, experiments were performed to validate the prediction results of first-principles successfully.
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References
A.R. Marder: Progr. Mater. Sci., 2000, vol. 45, pp. 191–271.
N.G. Cho: Method of Manufacturing a Coated Steel, Union Steel Manufacturing Co., Ltd., Pusan, KR, 1996.
E.T. McDevitt: Aluminum-Zinc Alloy Composition Comprising Spangle for Hot-Dipping Steel Product, Method and Product Obtainable Thereof, ISG Technologies Inc., Bethlehem, 2007.
B. Xu, D. Phelan, and R. Dippenaar: Mater. Sci. Eng. A, 2008, vol. 473, pp. 76–80.
K. Honda, K. Ushioda, and W. Yamada: Cer. Trans., 2009, vol. 21, pp. 355–62.
B. Xu: Doctoral Degree, University of Wollongong, Wollongong, 2006.
F. García, A. Salinas, and E. Nava: Mater. Lett., 2006, vol. 60, pp. 775–78.
F. García, A. Salinas-Rodriguez, and E. Nava: Mater. Sci. Forum, 2007, vol. 560, pp. 97–102.
J.B. Liu: Hot Dip Aluminumon Steel. Metallurgy Industry Press, Beijing, 1995 (in Chinese).
D. Yang, J. Chen, Q. Han, and K. Liu: J. Rare Earths, 2009, vol. 27, pp. 114–18.
G. Kresse and J. Furthmuller: Phys. Rev. B, 1996, vol. 54, pp. 11169–86.
P.E. Blochl: Phys. Rev. B, 1994, vol. 50, pp. 17953–79.
J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais: Phys. Rev. B, 1992, vol. 46, p. 6671.
M. Methfessel and A.T. Paxton: Phys. Rev. B, 1989, vol. 40, pp. 3616–21.
D.M. Wood and A. Zunger: J. Phys. A, 1985, vol. 18A, pp. 1343–59.
W.H. Press, S.A. Teukolsky, and W.T. Vetterling: Numerical Recipes: The Art of Scientific Computing, Cambridge University Press, Cambridge, United Kingdom, 1996.
L. Stenberg, R. Sjövall, and S. Lidin: J. Solid State Chem., 1996, vol. 124, pp. 65–68.
R.W. Richard, R.D. Jones, P.D. Clements, and H. Clarke: Int. Mater. Rev., 1994, vol. 39, pp. 191–212.
P. Black: Acta Crystallogr., 1955, vol. 8, pp. 175–82.
P. Wu, H.M. Jin, and H.L. Liu: Chem. Mater., 2002, vol. 14, pp. 832–37.
H.M. Jin, Y. Li, H.L. Liu, and P. Wu: Chem. Mater., 2000, vol. 12, pp. 1879–83.
J.L. Pan, J. Ni, and B. Yang: Euro. Phys. J. B, 2010, vol. 73, pp. 367–73.
G. Wu, F. Jin, B. Li, J. Chen, J. Zhang, and Q. Li: 2010 4th Baosteel Biennial Academic Conf., Shanghai, 2010, pp. D7–D11.
G.X. Wu, J.Y. Zhang, Q. Li, and X.C. Wu: Metall. Mater. Trans. B, 2012, vol. 43B, pp. 198–205.
Acknowledgments
The authors thank the National Natural Science Foundation of China (Grant Nos. 51074103 and 51104098) for the financial support and thank Qiang Li and Yuliang Chu, Instrumental Analysis and Research Center, Shanghai University, for their support of the materials testing and research. The computational resources were supported by Associate Professor Yongquan Wu (Shanghai University).
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Manuscript submitted June 27, 2011.
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Wu, G., Zhang, J., Ren, Y. et al. Investigation of Ti Addition Effects on the Thickness of 55 pct Al-Zn-1.6 pct Si Coating by First-Principles Calculation. Metall Mater Trans A 43, 2012–2017 (2012). https://doi.org/10.1007/s11661-011-1037-9
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DOI: https://doi.org/10.1007/s11661-011-1037-9