Adhesive metal transfer at the Al(1 1 1)/α-Fe₂o ₃(0 0 0 1) interface: A study with ab initio molecular dynamics

Ab initio molecular dynamics based on density functional theory (DFT-GGA) is used to explore the reaction at the clean Al(1 1 1) and hematite [α-Fe₂O₃(0 0 0 1)] interface. Contact of the Fe ₂O₃ slab with the Al slab results in a thermit reaction to form an amorphous alumina in the interfacial area, which welds two slabs together. The subsequent application of a tensile stress results in the removal of the amorphous alumina from the aluminum substrate (adhesive wear). The overall reaction is highly exothermic and results in a large temperature increase.