Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 23, Issue 32, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/23/32/326003
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Funding
- National Science Foundation [CMMI-0726888]
- Russian Foundation for Basic Research [09-03-00070a]
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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 mu 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 MnxC clusters is predicted.
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