Combining atomistic simulation and x-ray diffraction for the characterization of nanostructures: A case study on fivefold twinned nanowires

Journal article
(Original article)


Publication Details

Author(s): Niekiel F, Bitzek E, Spiecker E
Journal: Acs Nano
Publisher: American Chemical Society
Publication year: 2014
Volume: 8
Journal issue: 2
Pages range: 1629-1638
ISSN: 1936-0851


Abstract


Recent progress in achieving high degrees of monodispersity in chemical synthesis of complex nanostructures creates the unique situation in which individual nanostructures become representative for the whole ensemble. Under these conditions, atomistic simulations can play a completely new role in interpreting structural data obtained from averaging techniques. We apply this approach to fivefold twinned Ag nanowires for which the existence of an ambient-stable tetragonal phase in the nanowire core has been recently proposed. Quantitative comparison of experimental X-ray diffraction data with atomistic calculations unequivocally shows that the diffractograms can be fully explained by the complex strain state and defect structure of fivefold twinned Ag nanowires with fcc crystal structure. In addition, our approach enables rapid and accurate determination of wire diameters by a modified Scherrer analysis which uses a database generated by atomistic simulations. © 2014 American Chemical Society.



FAU Authors / FAU Editors

Bitzek, Erik Prof. Dr.-Ing.
Professur für Werkstoffwissenschaften (Simulation und Werkstoffeigenschaften)
Niekiel, Florian
Lehrstuhl für Werkstoffwissenschaften (Mikro- und Nanostrukturforschung)
Spiecker, Erdmann Prof. Dr.
Lehrstuhl für Werkstoffwissenschaften (Mikro- und Nanostrukturforschung)


Additional Organisation
Interdisziplinäres Zentrum, Center for Nanoanalysis and Electron Microscopy (CENEM)
Graduiertenkolleg 1896/2 In situ Mikroskopie mit Elektronen, Röntgenstrahlen und Rastersonden
Exzellenz-Cluster Engineering of Advanced Materials


Research Fields

A2 Nanoanalysis and Microscopy
Exzellenz-Cluster Engineering of Advanced Materials
A3 Multiscale Modeling and Simulation
Exzellenz-Cluster Engineering of Advanced Materials


How to cite

APA:
Niekiel, F., Bitzek, E., & Spiecker, E. (2014). Combining atomistic simulation and x-ray diffraction for the characterization of nanostructures: A case study on fivefold twinned nanowires. Acs Nano, 8(2), 1629-1638. https://dx.doi.org/10.1021/nn405941m

MLA:
Niekiel, Florian, Erik Bitzek, and Erdmann Spiecker. "Combining atomistic simulation and x-ray diffraction for the characterization of nanostructures: A case study on fivefold twinned nanowires." Acs Nano 8.2 (2014): 1629-1638.

BibTeX: 

Last updated on 2018-30-11 at 20:50