Adhesive metal transfer at the Al(111)/alpha-Fe2O3(0001) interface: a study with ab initio molecular dynamics

摘要

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 [alpha-Fe2O3(0 0 0 1)] interface. Contact of the Fe2O3 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.