Abstract
The eta-1-M(6)C, gamma-M(23)C(6), and pi-M(11)C(2) 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 gamma-M(23)C(6) and eta-M(6)C phases, and instability for the pi-M(11)C(2) 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.
Original language | English |
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Pages (from-to) | 146-150 |
Number of pages | 5 |
Journal | Computational Materials Science |
Volume | 51 |
Issue number | 1 |
DOIs | |
Publication status | Published - 2012 |