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Author |
Fang, C.M.; van Huis, M.A.; Jansen, J.; Zandbergen, H.W. |
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Title |
Role of carbon and nitrogen in Fe2C and Fe2N from first-principles calculations |
Type |
A1 Journal article |
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Year  |
2011 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
84 |
Issue |
9 |
Pages |
094102-094102,10 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Although Fe2C and Fe2N are technologically important materials, the exact nature of the chemical bonding of C and N atoms and the related impact on the electronic properties are at present unclear. Here, results of first-principles electronic structure calculations for Fe2X (X = C, N) phases are presented. The electronic structure calculations show that the roles of N and C in iron nitrides and carbides are comparable, and that the X-X interactions have significant impact on electronic properties. Accurate analysis of the spatially resolved differences in electron densities reveals a subtle distinction between the chemical bonding and charge transfer of N and C ions. |
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Wos |
000294772800003 |
Publication Date |
2011-09-09 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
24 |
Open Access |
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Notes |
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Approved |
Most recent IF: 3.836; 2011 IF: 3.691 |
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Call Number |
UA @ lucian @ c:irua:92327 |
Serial |
2912 |
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Author |
Müller, K.; Schowalter, M.; Rosenauer, A.; Jansen, J.; Tsuda, K.; Titantah, J.T.; Lamoen, D. |
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Title |
Refinement of chemically sensitive structure factors using parallel and convergent beam electron nanodiffraction |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
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Volume |
209 |
Issue |
1 |
Pages |
012025-012025,4 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We introduce a new method to measure structure factors from parallel beam electron diffraction (PBED) patterns. Bloch wave refinement routines were developed which can minimise the difference between simulated and experimental Bragg intensities via variation of structure factors, Debye parameters, specimen thickness and -orientation. Due to plane wave illumination, the PBED refinement is highly efficient not only in computational respect, but also concerning the experimental effort since energy filtering is shown to have no significant effect on the refinement results. The PBED method was applied to simulated GaAs diffraction patterns to derive systematic errors and rules for the identification of plausible refinement results. The evaluation of experimental GaAs PBED patterns yields a 200 X-ray structure factor of -6.33±0.14. Additionally, we obtained -6.35±0.13 from two-dimensional convergent beam electron diffraction refinements. Both results confirm density functional theory calculations published by Rosenauer et al. and indicate the inaccuracy of isolated atom scattering data, which is crucial e.g. for the composition evaluation by lattice fringe analysis. |
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Place of Publication |
Bristol |
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Wos |
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Publication Date |
2010-02-27 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1742-6596; |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:85761 |
Serial |
2855 |
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Author |
Müller, K.; Schowalter, M.; Jansen, J.; Tsuda, K.; Titantah, J.; Lamoen, D.; Rosenauer, A. |
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Title |
Refinement of the 200 structure factor for GaAs using parallel and convergent beam electron nanodiffraction data |
Type |
A1 Journal article |
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Year |
2009 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
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Volume |
109 |
Issue |
7 |
Pages |
802-814 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We present a new method to measure structure factors from electron spot diffraction patterns recorded under almost parallel illumination in transmission electron microscopes. Bloch wave refinement routines have been developed to refine the crystal thickness, its orientation and structure factors by comparison of experimentally recorded and calculated intensities. Our method requires a modicum of computational effort, making it suitable for contemporary personal computers. Frozen lattice and Bloch wave simulations of GaAs diffraction patterns are used to derive optimised experimental conditions. Systematic errors are estimated from the application of the method to simulated diffraction patterns and rules for the recognition of physically reasonable initial refinement conditions are derived. The method is applied to the measurement of the 200 structure factor for GaAs. We found that the influence of inelastically scattered electrons is negligible. Additionally, we measured the 200 structure factor from zero loss filtered two-dimensional convergent beam electron diffraction patterns. The precision of both methods is found to be comparable and the results agree well with each other. A deviation of more than 20% from isolated atom scattering data is observed, whereas close agreement is found with structure factors obtained from density functional theory [A. Rosenauer, M. Schowalter, F. Glas, D. Lamoen, Phys. Rev. B 72 (2005), 085326-1], which account for the redistribution of electrons due to chemical bonding via modified atomic scattering amplitudes. |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000266787900005 |
Publication Date |
2009-03-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0304-3991; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.843 |
Times cited |
8 |
Open Access |
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Notes |
Fwo; G.0425.05; Esteem; Ant 200611271505 |
Approved |
Most recent IF: 2.843; 2009 IF: 2.067 |
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Call Number |
UA @ lucian @ c:irua:77361 |
Serial |
2856 |
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Author |
Satto, S.; Jansen, J.; Lexcellent, C.; Schryvers, D. |
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Title |
Structure refinement of L21 Cu-Zn-Al austenite, using dynamical electron diffraction data |
Type |
A1 Journal article |
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Year |
2000 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
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Volume |
116 |
Issue |
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Pages |
273-277 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000089747900008 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0038-1098; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.554 |
Times cited |
7 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.554; 2000 IF: 1.271 |
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Call Number |
UA @ lucian @ c:irua:48374 |
Serial |
3317 |
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