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

• Published in: Journal of magnetism and magnetic materials Vol. 323; no. 7; pp. 915 - 919
• Main Authors: Lv, Z.Q., Fu, W.T., Sun, S.H., Bai, X.H., Gao, Y., Wang, Z.H., Jiang, P.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.04.2011; Elsevier
• Subjects: Cementite; Chromium; Chromium base alloys; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Crystal structure; Electron density of states and band structure of crystalline solids; Electron states; Electronic properties; Electronic structure; Exact sciences and technology; Iron; Magnetic properties; Manganese; Mathematical analysis; Phase stability; Physics; Transition metals and alloys; Electronic properties; Phase stability; Magnetic properties; Crystal structure; Magnetic moments; Chromium alloys; Electronic density of states; Hardening; Electronic structure; Manganese alloys; Density functional method; Steels; Cementite; Transition element alloys
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2010.11.067

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 0.736μB/f.u, respectively. The Ms of Cr in Fe2CrC (−1.374μB) and Cr2FeC (−0.032μB) 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 2.300μB and −0.147μB, respectively. ►We get the magnetic moments of Mn1Fe2C, Mn2Fe1C, Cr1Fe2C and Cr2Fe1C, which are 5.274, 0.941, 1.864 and 0.736μB/f.u, respectively. ►The moments of Cr in Fe2CrC (−1.374μB) and Cr2FeC (−0.032μB) 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 2.300μB 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.