Element segregation on the surfaces of pure aluminum foils

The surface segregation trend of trace elements in pure aluminum foils was investigated by density functional theory. The model of nine-layer Al(1 0 0) slab substituted partially by trace element atoms was proposed for calculating surface segregation energy. The calculating results show that (i) B, Mg, Si, Ga, Ge, Y, In, Sn, Sb, Pb and Bi exhibit negative segregation energy and possibly move to the surface, while Be, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zr exhibit positive segregation energies and migrated into the bulk; (ii) the segregation energy was found to be related with the covalent radius, the relaxed position at the surface of the substituting atom and the surface energy; (iii) the segregation behavior of trace element generates lots of defects and dislocation, which can increase the initial pitting nucleation sites in the surface of aluminum foils; (iv) the impurity atom concentration was tested with Pb-doped surfaces, the calculated negative segregation energies in all coverage increases rapidly with the Pb coverage. These conclusions are helpful for designing of the chemical composition and to advance the tunnel etching of aluminum foils.