Authors: B. Ramu Ramachandran, Shoutian Sun, and Collin D. Wick
Abstract: Iron-chromium alloys are the basis for various kinds of steels and are thus among the most widely used alloys in metal and alloy-based manufacturing. Understanding the oxidation behavior of steels and the implications of oxide formation on the structural and mechanical properties of the surface layers are critical for optimizing the composition of the feedstock for various metal/alloy-based 3D printing applications. This paper presents the first stages of a computational study that examines the oxygen binding on iron slabs and also two models of Fe-Cr alloys with surface-segregated Cr.
Keywords: computational modeling, density functional theory, iron, iron-chromium alloy, oxidation, corrosion