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The origin of predominance of cementite among iron carbides in steel at elevated temperature

Published online by Cambridge University Press:  22 September 2011

C.M. Fang ,
M.H.F. Sluiter ,
M.A. van Huis ,
C.K. Ande  and
H.W. Zandbergen
C.M. Fang
Affiliation:
Kavli Institute of Nanoscience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft, The Netherlands. Materials innovation institute (M2i), Mekelweg 2, 2628 CD Delft, The Netherlands.
M.H.F. Sluiter
Affiliation:
Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands.
M.A. van Huis
Affiliation:
Kavli Institute of Nanoscience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft, The Netherlands. EMAT, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp, Belgium.
C.K. Ande
Affiliation:
Materials innovation institute (M2i), Mekelweg 2, 2628 CD Delft, The Netherlands. Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands.
H.W. Zandbergen
Affiliation:
Kavli Institute of Nanoscience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft, The Netherlands.
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Abstract

A systematic first-principles study was conducted on the stability of binary iron carbides. The calculations showed that all the binary iron carbides are unstable relative to the elemental solids (α-Fe and graphite). Apart from a cubic Fe23C6 phase, the energetically most favorable carbides exhibit hexagonal close-packed (hcp) Fesublattices. Structural relaxation of the hcp iron carbides was analyzed and discussed together with their relative thermodynamically stability. Finite-temperature analysis showed that contributions from lattice vibration and anomalous magnetic ordering (Curie-Weiss behavior), rather than from the conventional lattice mismatch with the matrix, are the origin of the high stability and predominance of cementite among the iron carbides in steels.

Keywords

steelelectronic structuremagnetic properties
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1296: Symposium O – New Methods in Steel Design—Steel Ab Initio , 2011 , mrsf10-1296-o02-03
Copyright
Copyright © Materials Research Society 2011

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