Journal
PHYSICAL REVIEW B
Volume 80, Issue 22, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.224108
Keywords
band structure; crystal structure; density functional theory; ferromagnetic materials; iron compounds; total energy; vacancies (crystal)
Funding
- Materials Innovation Institute (M2i), The Netherlands [MC5.06280]
- Stichting Techniek en Wetenschap (STW), The Netherlands [07532]
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The iron carbide Fe7C3 exhibits two types of basic crystal structures, an orthorhombic (o-) form and a hexagonal (h-) one. First-principles calculations have been performed for the basic Fe7C3 forms and for the related theta-Fe3C cementite phase. Accurate total-energy calculations show that the stability of Fe7C3 is comparable to that of theta-Fe3C. The o-Fe7C3 phase is more stable than the hexagonal one, in contrast to recent atomistic simulations. Furthermore, the calculations also show a rather low energy for a carbon vacancy in the o structure, which implies possible C deficiency in the lattice. Both Fe7C3 phases are ferromagnetic metals. Electronic band-structure calculations show that all Fe atoms exhibit high-spin states with the majority of their 3d states being almost fully occupied. From an analysis of the structural and energetic properties, the formation of the o phase in steel treatment processes and of h form in carburization of ferrite is discussed.
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