|
Title
|
|
|
|
Stability and structures of the CFCC-TmC phases : a first-principles study
|
|
|
Author
|
|
|
|
|
|
|
Abstract
|
|
|
|
| The η-M6C, γ-M23C6, and π-M11C2 phases (M = Cr, Mn and Fe) have complex cubic lattices with lattice parameters of approximately 1.0 nm. They belong to the CFCC-TmC family (complex face-centered cubic transition metal carbides), display a rich variety of crystal structures, and play in important role in iron alloys and steels. Here we show that first-principles calculations predict high stability for the γ-M23C6 and η-M6C phases, and instability for the π-M11C2 phases, taking into account various compositional and structural possibilities. The calculations also show a wide variety in magnetic properties. The Cr-containing phases were found to be non-magnetic and the Fe-phases to be ferromagnetic, while the Mn-containing phases were found to be either ferrimagnetic or non-magnetic. Details of the local atomic structures, and the formation and stability of these precipitates in alloys are discussed. |
|
|
|
Language
|
|
|
|
English
|
|
|
Source (journal)
|
|
|
|
Computational materials science
|
|
|
Publication
|
|
|
|
2012
|
|
|
ISSN
|
|
|
|
0927-0256
|
|
|
DOI
|
|
|
|
10.1016/J.COMMATSCI.2011.07.017
|
|
|
Volume/pages
|
|
|
|
51
:1
(2012)
, p. 146-150
|
|
|
ISI
|
|
|
|
000296214300020
|
|
|
Full text (Publisher's DOI)
|
|
|
|
|
|
|
Full text (publisher's version - intranet only)
|
|
|
|
|
|