Investigation of Ti Addition Effects on the Thickness of 55 pct Al-Zn-1.6 pct Si Coating by First-Principles Calculation.

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. [ABSTRACT FROM AUTHOR]