| |
Records |
Links |
|
Author |
Fang, C.M.; van Huis, M.A.; Zandbergen, H.W. |
|
| |
Title  |
Stability and structures of the CFCC-TmC phases : a first-principles study |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
|
| |
Volume |
51 |
Issue |
1 |
Pages |
146-150 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
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. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000296214300020 |
Publication Date |
2011-08-29 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0927-0256; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.292 |
Times cited |
18 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.292; 2012 IF: 1.878 |
|
| |
Call Number |
UA @ lucian @ c:irua:93277 |
Serial |
3119 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Fang, C.M.; van Huis, M.A.; Zandbergen, H.W. |
|
| |
Title |
Stability and structures of the \epsilon-phases of iron nitrides and iron carbides from first principles |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Scripta materialia |
Abbreviated Journal |
Scripta Mater |
|
| |
Volume |
64 |
Issue |
3 |
Pages |
296-299 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
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. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
| |
Language |
|
Wos |
000285323300022 |
Publication Date |
2010-09-02 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1359-6462; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.747 |
Times cited |
29 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.747; 2011 IF: 2.699 |
|
| |
Call Number |
UA @ lucian @ c:irua:86974 |
Serial |
3120 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Fang, C.M.; van Huis, M.A.; Zandbergen, H.W. |
|
| |
Title |
Structure and stability of Fe2 phases from density-functional theory calculations |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Scripta materialia |
Abbreviated Journal |
Scripta Mater |
|
| |
Volume |
63 |
Issue |
4 |
Pages |
418-421 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
Fe(2)C plays a crucial role in the precipitation of iron carbides. Jack's structural models for epsilon-Fe(2)C, and non-stoichiometric epsilon-Fe(2.4)C, are analyzed using first-principles calculations. Several new configurations of epsilon-Fe(2)C with even higher stability are found. We show how epsilon-Fe(2)C transforms into eta-Fe(2)C, and address the structural relationships with the chi-Fe(5)C(2), theta-Fe(3)C and Fe(7)C(3) phases. The relative occurrence of these phases in steel, as well as their probable evolution during tempering of quenched steels, is discussed. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Oxford |
Editor |
|
|
| |
Language |
|
Wos |
000279496000017 |
Publication Date |
2010-05-03 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1359-6462; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.747 |
Times cited |
32 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.747; 2010 IF: 2.820 |
|
| |
Call Number |
UA @ lucian @ c:irua:95591 |
Serial |
3299 |
|
| Permanent link to this record |
