Article : texte imprimé

Stability, structure and electronic properties of γ-Fe23C6 from first-principles theory

C.M. Fang, Auteur ; M.A. van Huis, Auteur ; M.H.F. Sluiter, Auteur |

Dans Acta materialia (Vol. 58 N° 8, Mai 2010)

First-principles’ calculations of GGA and GGA + U type have been performed for γ-Fe23C6, a complex iron carbide with 116 atom in the unit cell. GGA results were found to be in better agreement with experimental data than GGA + U results. Various[...]

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