Title
Stability and structures of the <tex>$\epsilon$</tex>-phases of iron nitrides and iron carbides from first principles
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Oxford ,
Subject
Physics
Source (journal)
Scripta materialia. - Oxford
Volume/pages
64(2011) :3 , p. 296-299
ISSN
1359-6462
ISI
000285323300022
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
First-principles calculations were performed for the ε-phases and other iron carbides/nitrides with hexagonal close-packed Fe sublattices. Although these nitrides/carbides have similar crystal structures, they exhibit different chemical and physical properties. Relative to α-Fe, graphite and N2, all the ε-type nitrides are stable, while all the carbides are metastable. The lattice parameters of the ε-iron nitrides vary differently from those of the ε-carbides, as a function of the concentration of X (Xdouble bond; length as m-dashN, C). The structural relationships of ε-Fe2X with η-Fe2X and ζ-Fe2X are discussed.
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