Effect of alloying on β2-ordered FeAl with Pd and Ir for high-temperature application and ductility enhancement

Department of Physics and Geology, University of Limpopo, South Africa, Private Bag X1106, Sovenga 0727

chresimkhonto@gmail.com

Abstract

Β2-ordered FeAl and Fe₃Al composition amongst other various compounds of transition metals and aluminium compositions have been of significance to researchers for application in industries for steel-IT coating purposes due to their well-adherent protective oxide layer that forms on the surface of such alloys at the metal/gas interface. We employed Cluster expansion (CE) technique to predict meta-stable and stable compositions of Fe_1-XPd/Ir_XAl ternary. A Cluster Expansion phase diagram was predicted, with five stable Fe_1-XPd_XAl structures and three stable Fe_1-XIr_XAl structures having the lowest formation energies, respectively. Employed a first-principles approach to predict the mechanical properties, with four and two Pd and Ir ternary doped ductile structures and DMol3 technique to determine temperature dependence dynamical properties, that is, the binding energy of Fe₅₀Al₅₀, FePdAl₂ and FeIrAl₂ at various temperatures. Our findings showed that doping on FeAl with Pd and Ir significantly enhanced the binding energy that more energy would be required to disassemble the particles of the Ir system into individual parts; the hardness and ductility of the material for high-temperature application component coating for steel-IT superior protection.