Abstract
Interfacial segregation engineering is widely used as a means of regulating the strength and toughness of materials. In this paper, the effect of alloying elements on the interfacial segregation and interfacial bonding properties of fcc-Fe/NbC is investigated with the precipitated phase NbC in austenitic heat-resistant steel. The results show that there are eighteen interfacial configurations between the fcc-Fe and NbC phase, and the stability of the interface with Nb terminal is better than that of C terminal according to the calculation results of separation work and interface energy. Al atom is easy to segregate on the surface of austenite, while the alloy elements Mo, Nb, Cr, Ti, Mn, Y and Zr tend to segregate in the austenite matrix. The segregation of alloy elements Mo, Nb, Cr and Ti can enhance the hybridization between the d orbits of Fe and Nb atoms at the interface, thus promoting the bonding strength of the interface, while the segregation of Mn, Al, Y and Zr reduces the covalent interaction of the interface atoms, which weakens the bond strength at the interface. The above results have important practical significance for improving and regulating the composition and interfacial properties of heat-resistant steels.
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