title: The effect of carbon distribution on the manganese magnetic moment in bcc Fe-Mn alloy.
abstract: First-principles calculations were performed to study the structural, electronic, and magnetic properties of bcc Fe with C impurities alloyed with 2, 3, and 6 at.% of Mn. Our results reveal that both manganese concentration and carbon location with respect to Mn affect the Fe-Mn magnetic interaction. With an increase in Mn concentration in bcc Fe-Mn alloy, the local magnetic moment of manganese changes sharply from - 2 to 1 µ(B) near 3 at.% Mn, while carbon stabilizes the local ferromagnetic interaction between the nearest Mn atom and the Fe matrix. We demonstrate that the Mn-C interaction is attractive and promotes carbon trapping with a low energy defect configuration. Our results indicate that the Mn-C binding energy strongly depends on the magnetism and the formation of Mn(x)C clusters is predicted.
authors.affiliation: Institute of Solid State Chemistry, Ekaterinburg, 620990, Russia.
authors.forename: N I
authors.initials: NI
authors.lastname: Medvedeva
authors.forename: D C
authors.initials: DC
authors.lastname: Van Aken
authors.forename: J E
authors.initials: JE
authors.lastname: Medvedeva