Effects of different alloying additives X (X=Si, Al, V, Ti, Mo, W, Nb, Y) on the adhesive behavior of Fe/Cr2O3 interfaces: A first-principles study

Abstract This study investigated the segregation behavior of alloying additives X (X = Si, Al, V, Ti, Mo, W, Nb, Y) on the Fe(1 1 1)/Cr2O3(0 0 0 1) interface as well as the effects of these additives on the interfacial adhesive strength by using the first-principles method. The results indicated that W, Mo, and Nb atoms were easily segregated at the Fe(1 1 1)/Cr2O3(0 0 0 1) interface, however, the introduction of them would weaken the adhesive strength of the interface through weak-electron effects. Moreover, Y, Al, Si, Ti, and V were difficult to segregate at the Fe(1 1 1)/Cr2O3(0 0 0 1) interface. Comparison of separation energies and interfacial structural properties suggested that introduction of Si and Al improved the adhesive strength of the Fe(1 1 1)/Cr2O3(0 0 0 1) interface through strong interactions between Si/Al and O. Thus, Si and Al improved the adhesion of surface oxide scales and enhanced oxidation resistance.