A first-principles approach to determine surface stability of Pt and Ir doped on β2 FeAl (011) plane

¹ Material Modelling Centre, University of Limpopo, South Africa
² 2Department of Physics, University of Fort Hare, Alice 5700, South Africa.

^* Corresponding author: chresimkhonto@gmail.com

Abstract

Ferroaluminum (FeAl) is a ferroalloy metal which usually consists of 40% to 60% aluminium. It is of great applications which include de-oxidation of steel, hard-facing applications, reducing agents, thermite reactions, AlNiCo magnets, and alloying additions to welding wires and fluxes. Herein, to investigate the structure of FeAl mesoscopic crystals segregating in solid state alloys, we have determined their equilibrium structures based on the First-principles approach and molecular dynamics techniques for stoichiometric surface terminations and temperature dependence. Thus, the investigation of surface stability and interaction with either Pt/Ir will provide insights into the strength and oxidation behaviour of the FeAl ternary doped systems. The predicted stable systems showed enhanced stability for corrosion reduction. The alumina layer formed on the metal's surface acts as a good barrier against oxygen penetration, delaying the production of other faster-growing oxides. The major goal of this study is to use coating to increase stainless-steels for high-temperature oxidation resistance.