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Title
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Stability and structures of the -phases of iron nitrides and iron carbides from first principles
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Author
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Abstract
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| 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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Language
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English
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Source (journal)
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Scripta materialia. - Oxford
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Publication
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Oxford
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2011
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ISSN
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1359-6462
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DOI
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10.1016/J.SCRIPTAMAT.2010.08.048
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Volume/pages
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64
:3
(2011)
, p. 296-299
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ISI
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000285323300022
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Full text (Publisher's DOI)
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