Compositional Dependence of Magnetocrystalline Anisotropy, Magnetic Moments, and Energetic and Electronic Properties on Fe-Pt Alloys

This work reported the first-principles calculations for the compositional dependence of the energetic, electronic, and magnetic properties of the bimetallic Fe-Pt alloys at ambient conditions. These hybrid alloys have gained substantial attention for their potential industrial applications, due to their outstanding magnetic and structural properties. They possess high magnetocrystalline anisotropy, density, and coercivity. Four Fe-Pt alloys, distinguished by compositions and space groups, were considered in this study, namely P4/mmm-FePt, I4/mmm-Fe(3)Pt, Pm-3m-Fe(3)Pt, and Pm-3m-FePt(3). The calculated heats of formation energies were negative for all Fe-Pt alloys, demonstrating their stability and experimentally higher formation probability. The P4/mmm-FePt alloy had the lowest magnetic moment, leading to durable magnetic hardness, which made this alloy the most suitable for permanent efficient magnets, and magnetic recording media applications. Moreover, it possessed a relatively large magnetocrystalline anisotropy energy value of 2.966 meV between the in-plane [100] and easy axis [001], suggesting an inside the plane isotropy.