Combined first principle and experimental study of oxide/alloy interface evolution during hot rolling 430 stainless steels

Abstract

A combined first principle and experimental study of the microstructural characteristics of oxide scales developed on type 430 stainless steel during hot rolling is presented. The oxide layer structures have been investigated by means of SEM, XPS and GDS. The oxide scales were found to have a multilayer structure with Si enrichment at the oxide/matrix interface and were identified as (Fe,Cr)₂O₃/(Fe,Cr)₃O₄/Cr₂O₃, FeO and Si rich region/Fe–Cr stainless steel from the outer to the inner layer. An atomistic model of the Fe–Cr/FeO interface has been generated through first principle methods based on density functional theory. Structural and electronic properties are compared to available experimental data and studied as they evolve across the Fe–Cr/FeO and Fe–Cr (Si)/FeO interface.