Positive correlation between the magnetic moment of Fe and atomic volume in the binary Fe-(Cu, Ag, Au) alloys revealed by ab initio calculations

Based on the projector-augmented wave method, ab initio calculations were performed for more than 60 binary metastable Fe-Cu, Fe-Ag and Fe-Au compounds. It was found that the magnetic moment of Fe can be greatly enhanced and could even reach a value beyond 3 μB in these metastable alloys. A distinct positive correlation between the magnetic moment of Fe and atomic volume was observed in these ferromagnetic alloys, suggesting Fe atoms locating in large-sized structures may possess high magnetic moments.