Electronic structure and magnetic properties of Fe4C

Elastic and Magnetic Properties of Cubic Fe4C from First-Principles

“…shows that magnetic moment increases with lattice volume as found in the other Fe-based systems. 28 This increment is mainly due to weak hybridization effect at higher volume. We can see an abrupt change in the magnetic moments around 3.85-3.90 Å.…”

Determining surface structure and stability of ε-Fe2C, χ-Fe5C2, θ-Fe3C and Fe4C phases under carburization environment from combined DFT and atomistic thermodynamic studies

“…The optimized lattice parameters agree well with those of the experiments and other calculations. 23,28,[37][38][39][40][41] In calculating the e-Fe 2 C bulk structure, a 26261 supercell was used, and the detailed information is given in the Appendix. For all surface calculations, symmetrical slab surface models were chosen.…”

Ab initio modelling of defect properties with substitutional and interstitials elements in steels and Zr alloys

“…The electronic structure of these materials has been studied in great length in particular the magnetic effects in Fe alloys such as Fe 4 N (c 0 ), FeN x (0.2 < x < 0.5) (e) Fe 2 N (n) and Fe 16 N 2 (a 00 ) [11][12][13][14], or the Invar and magnetovolume effects in FeNi ordered compounds [15].…”