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

Β2-ordered FeAl and Fe 3 Al 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-X Pd/Ir X Al ternary. A Cluster Expansion phase diagram was predicted, with five stable Fe 1-X Pd X Al structures and three stable Fe 1-X Ir X Al 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 Fe 50 Al 50 , FePdAl 2 and FeIrAl 2 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.