Title
Stability and structures of the CFCC-TmC phases : a first-principles study Stability and structures of the CFCC-TmC phases : a first-principles study
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Subject
Physics
Source (journal)
Computational materials science
Volume/pages
51(2012) :1 , p. 146-150
ISSN
0927-0256
ISI
000296214300020
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
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