Stukowski, A. ; Markmann, J. ; Weissmueller, J. ; Albe, K. (2009)
Atomistic origin of microstrain broadening in diffraction data of nanocrystalline solids.
In: Acta Materialia, 57 (5)
doi: 10.1016/j.actamat.2008.12.01
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
The origin of microstrain broadening in X-ray diffraction patterns of nanocrystalline metals is investigated by comparing data obtained from Virtual diffractograms and from direct analysis of computer-generated samples. A new method is introduced that allows the local deformation gradient to be calculated for each lattice site in the microstructure from atomic coordinates obtained by molecular dynamics simulations. Our results reveal that microstrain broadening in undeformed samples cannot be attributed to lattice dislocations or strain fields near grain boundaries. The broadening arises, instead. from long-range correlated displacement fields that extend throughout the grains. The microstrain therefore provides a quantitative measure for distortions far from grain boundaries. This suggests that diffraction-based strategies for inferring the dislocation density in ultrafine-grained metals do not necessarily apply to nanocrystalline materials. (C) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2009 |
| Autor(en): | Stukowski, A. ; Markmann, J. ; Weissmueller, J. ; Albe, K. |
| Art des Eintrags: | Bibliographie |
| Titel: | Atomistic origin of microstrain broadening in diffraction data of nanocrystalline solids |
| Sprache: | Englisch |
| Publikationsjahr: | März 2009 |
| Verlag: | Elsevier Science Publishing Company |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Acta Materialia |
| Jahrgang/Volume einer Zeitschrift: | 57 |
| (Heft-)Nummer: | 5 |
| DOI: | 10.1016/j.actamat.2008.12.01 |
| URL / URN: | http://www.sciencedirect.com/science/article/pii/S1359645408... |
| Kurzbeschreibung (Abstract): | The origin of microstrain broadening in X-ray diffraction patterns of nanocrystalline metals is investigated by comparing data obtained from Virtual diffractograms and from direct analysis of computer-generated samples. A new method is introduced that allows the local deformation gradient to be calculated for each lattice site in the microstructure from atomic coordinates obtained by molecular dynamics simulations. Our results reveal that microstrain broadening in undeformed samples cannot be attributed to lattice dislocations or strain fields near grain boundaries. The broadening arises, instead. from long-range correlated displacement fields that extend throughout the grains. The microstrain therefore provides a quantitative measure for distortions far from grain boundaries. This suggests that diffraction-based strategies for inferring the dislocation density in ultrafine-grained metals do not necessarily apply to nanocrystalline materials. (C) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
| Freie Schlagworte: | X-ray diffraction (XRD), Nanocrystalline materials, Grain boundary structure, Molecular dynamics simulations (MD simulations), Microstrain |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung |
| Hinterlegungsdatum: | 22 Feb 2012 16:25 |
| Letzte Änderung: | 07 Jan 2019 14:10 |
| PPN: | |
| Sponsoren: | The authors acknowledge the financial support of the Deutsche Forschungsgemeinschaft (FOR714) and the grants for computing time by the Forschungszentrum Jülich and the HHLR in Darmstadt and Frankfurt. |
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