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

►We get the magnetic moments of Mn1Fe2C, Mn2Fe1C, Cr1Fe2C and Cr2Fe1C, which are 5.274, 0.941, 1.864 and 0.736 μB/f.u, respectively. ►The moments of Cr in Fe2CrC (−1.374 μB) and Cr2FeC (−0.032 μB) are different due to replacing different sites Fe atoms. ►The magnetic behaviors of Mn are different from Cr in alloyed cemetite. ►The magnetic moments of Mn in Fe2MnC and Mn2FeC are 2.300 μB and −0.147, μB respectively. ►Alloyed cementite with Cr or Mn are more stable than cementite, which well explain that the addition of Cr/Mn restrains coarsening of cementite particles during annealing and tempering in steels.