Abstract
Using density functional theory calculation and rigid band model, we investigate the electronic structure and magnetostrictive properties of transition heavy-metal doped Fe-based (Fe–Al, Fe–Si, Fe–B, and Fe–Be) alloys. It is found that a small amount of addition of 4d/5d heavy-metal atoms greatly enhances the coefficient of tetragonal magnetostriction of Fe-based alloys, reaching up to about 1000 ppm in Fe87.5Al6.25Pt6.25 and Fe75Al18.75Rh6.25 alloys. The underlying mechanism is mainly ascribed to combined factors of band narrowing induced by non-bonded states in pure Fe layer, strong spin–orbit coupling effect by heavy metals, and improved mechanical properties, through analysis of the electronic density of states near Fermi level and k-mesh resolved magnetocrystalline anisotropy energy in momentum space. These results provide useful guidance for optimizing the magnetostrictive performance of Fe-based alloys for practical application.
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