Potential of Be2FeX (X = Ag, Au, Cd, Cu, Ga, Zn) Heusler alloys for spintronics and energy conversion technologies

Abstract

The aim of this study is to investigate the structural, electronic, magnetic, elastic and thermodynamic properties of Be₂FeX (X = Ag, Au, Cd, Cu, Ga, Zn) Heusler alloys. These alloys, which contain the elements Be and Fe, have important applications, particularly in the aerospace industry, although they have attracted attention due to their toxic nature. Calculations using Quantum Espresso and Thermo Pw packages based on the DFT approach showed that all alloys are mechanically stable according to born stability criteria. The Be₂FeAg alloy, with its moderate hardness and ductility, is suitable for structural applications where high hardness and ductility are not required. The metallic conductivity of the alloy suggests potential applications in areas such as spintronic devices, energy conversion and storage devices. Be₂FeAu alloy is suitable for applications requiring mechanical strength with low ductility and medium hardness (Young’s modulus value of 161.93 GPa). Be₂FeCd alloy offers significant potential for magnetic data storage and sensing applications due to its high ductility and metallic conductivity (B/G rate of 2.35). Be₂FeCu alloy, with its high hardness (Young’s modulus value of 241.862 GPa) and low ductility, is ideal for applications where mechanical strength is critical. Be₂FeGa alloy, with its flexible structure (B/G rate of 3.55), is suitable for energy efficiency and optoelectronic devices. Be₂FeZn alloy, with its medium hardness (Young’s modulus value of 164.29GPa) and ductility (B/G rate of 2.16), has the potential for use in high temperature applications. Understanding the properties of these alloys can provide guidance for future technological applications and new materials development processes.