Contribution of Ti Addition to the Electronic Structure and Adhesion at the Fe_2Al_5/Fe Interface in 55A1-Zn Coating

摘要

We report a density functional theory investigation of the atomic structure, bonding, and ideal work of adhesion of the Ti addition to Fe_2Al_5/Fe interface, in order to explore the potential of Al-Zn-Si-Ti as a protective coating for steel. The results show that the clean interface has an ideal work of adhesion of 13.92 eV and 12.35 eV for Fe-terminated and Al-terminated interface while the presence of Ti increase adhesion to 15.01 eV and 13.64 eV via rearrangement of electron density upon formation of the interface. Then, the fracture toughness of Ti dopant Fe_2Al_5/Fe interface are discussed with Griffith fracture theory and results show that Ti addition decreases embrittling effect at Fe_2Al_5/Fe interface. Our results provide theoretical evidence for the excellent adhesion behaviors of Ti addition Fe_2Al_5/Fe interface.