First-principles study on the electronic structure, magnetic properties and phase stability of alloyed cementite with Cr or Mn

Using the first-principles technique, the electronic structures, magnetic properties and phase stability of alloyed cementite with Cr or Mn were investigated. The calculations show that the chemical and mechanical stability of alloyed cementite can be strengthened by the use of Cr/Mn-doped method. The Magnetic Moments (Ms) of Mn1Fe2C, Mn2Fe1C, Cr1Fe2C and Cr2Fe1C are 5.274, 0.941, 1.864 and 0.736 mu(B)/f.u, respectively. The Ms of Cr in Fe2CrC (-1.374 mu(B)) and Cr2FeC (-0.032 mu(B)) are different due to replacing different sites Fe atoms. The magnetic behaviors of Mn are different from Cr in alloyed cementite. The Ms of Mn in Fe2MnC and Mn2FeC are 2.300 mu(B) and -0.147 mu(B), respectively. (C) 2010 Elsevier B.V. All rights reserved.