Electronic Structure and Solid Solution Softening in Iron Alloys

Abstract

It is known that solid solution softening occurs in Fe-Si and Fe-Al alloys. In the present work, electronic structures of pure Fe, Fe-Si, Fe-Al, Fe-Cr and Fe-Co alloys are investigated by first-principle calculations to understand the solid solution softening mechanisms. The calculations suggested that the charge density is reduced and bond-breaking occurs easily at the solute and solvent atomic bonds in the softened Fe-Si and Fe-Al alloys, which results in solid solution softening.