Dft Study On FeAl₃ And Fe₂Al₅ Clusters In Continuous Hot-dip Galvanizing Process

Continuous hot-dip galvanizing, for its excellent corrosion resistance and good plasticity, widely used in industry. This thesis is based on the hot dip galvanizing process and Fe-Al layer structure, using Density Function Theory(DFT), calculating at B3LYP/Lanl2 dz level, a series of clusters FeAl3 and Fe2Al5 which were designed and studied. This thesis aims at the perspective of molecular, coating adhesion as the starting point, using quantum chemical methods to study the binding energy, to explore the possible formation mechanism of the intermediate-layer.The results of the calculations showed that compared with FeAl3, Fe2Al5 cluster with a better binding energy, it caused Fe-Al layer has a higher adhesion. Through the correlation energy calculations, verified the intermediate-layer formed theory which obtained in the hot dip galvanizing experiment.In addition, based on the calculation results, proposed a process improvement methods which by increasing the temperature abstinently, could promote the growth of the intermediate-layer, in order to improving the coating adhesion.