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