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APS » Journals » Phys. Rev. B
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Phys. Rev. B 80, 224108 (2009) [9 pages]
Structural, electronic, and magnetic properties of iron
carbide Fe7C3 phases from first-principles theory
Abstract
References
Citing Articles (12)
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C. M. Fang1,2,*, M. A. van Huis1,2, and H. W. Zandbergen2
1
Materials Innovation Institute (M2I), 2628 CJ Delft, The
Netherlands
2
Kavli Institute of Nanoscience, Delft University of
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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 θ-Fe3C
cementite phase. Accurate total-energy calculations show
that the stability of Fe7C3 is comparable to that of θ-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.
© 2009 The American Physical Society
URL:
http://link.aps.org/doi/10.1103/PhysRevB.80.224108
DOI:
10.1103/PhysRevB.80.224108
PACS:
75.50.Bb, 61.50.Lt, 71.15.Nc, 64.60.My
*
Corresponding author. FAX: +31 15 2786600;
cfang@tudelft.nl
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