Exitwavereconstruction from focal series of HRTEM images,
single crystal XRD and total energy studies on SbxWO3þy (x 0.11)
Miia KlingstedtI, Margareta Sundberg*, I, Lars ErikssonI, Sarah HaighII,III, Angus KirklandII, Daniel GrünerIV,
Annick De BackerV, Sandra Van AertV and Osamu Terasaki*, I, VI
I Department of Materials and Environmental Chemistry, Stockholm University, 106 91, Stockholm, Sweden
II Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH U.K.
III Now at The University of Manchester, Materials Science Centre, Grosvenor
-Lincoln, Lincoln, NE 68588-0650, USA
Received June 28, 2002; accepted July 27, 2002
Abstract. A series of structure analyses during 1994–
2001 by electron crystallographic techniques applied to
phases in aluminum alloys are reviewed. Methods for
structure solution employ electron diffraction intensity data
collected by the precession technique, by selected area mi-
cro-diffraction and by the convergent-beam technique.
High-resolution electron microscope images (HRTEM) are
treated by a different kind of processing, including exitwavereconstruction. Crystallographic calculations
I FTQ(H)W(H) I (r)ψ(r)
Fig. 1. Schematic diagram showing the image formation process.
resolution of electron microscope by image processing.
Apart from the trial-and-error method, different methods of
solving the inverse problem in HREM without relying on
the prior knowledge and proposed models for the exam-
ined structure have been developed. They can be grouped
into two types. One way is to divide the task into two parts
corresponding to electron optics and crystallography, re-
spectively. The first part is the exitwavereconstruction,
× 50 nm3 (corresponding
to about 283 600 unit cells of YAG).
Exitwavereconstruction (EWR) and iterative image simulation procedure.
High-resolution phase-contrast focal series and exitwavereconstruction combined
with image simulation were used to gain information on the orientation of the two
crystals with respect to each other (Fig. 2). A rotation of 36.9° around the common
<100> direction (Fig. 2d) of the bicrystal is read directly from the diffraction pat-
tern. To minimize beam irradiation damage, convergent beam diffraction analysis
was avoided: the
bronzes Acta Crystallogr. A 1976 32 551  M. Klingstedt, M. Sundberg, L. Eriksson, S. Haigh, A. Kirkland, D. Grüner, A. De Backer, S. Van Aert, O. Terasaki, Exitwavereconstruction from focal series of HRTEM images, single crystal XRD and total energy studies on Sb x WO 3+ y ( x ~0.11). Z. Krist-Cryst. Mater. 2012 , 227 , 341. Klingstedt M Sundberg M Eriksson L Haigh S Kirkland A Grüner D De Backer A Van Aert S Terasaki O Exitwavereconstruction from focal series of HRTEM images, single crystal XRD and total energy studies on Sb x WO 3+ y ( x ~0.11). Z. Krist
high-resolution images Aside from local strain measurements, atomic-resolution micrographs also allow for assessing the local symmetry of individual unit cells and thus for indirectly measuring the local polarization of the sample (see DOI: 10.1515/PSR.2019.0015). The ferroelectric polarization can be determined from the atomic displacements measured in atomic resolution images. Earlier reports on polarization mapping mostly used HRTEM techniques such as negative spherical aberration (Cs) condition [ 131 ] or exitwavereconstruction of focal series [ 74 ]. However
left), octaeders (Fig. 1 right) cub-
octaeders, and spheres.
Fig. 1: Wet-chemically prepared 8 nm FePt3 nanocubes
(left) and 5.6 nm gas-phase-synthesized icosaeder FePt
These differently shaped nanocrystals were analysed by
high-resolution transmission electron microscopy. The
layer and atom column resolved crystal structure was
determined for selected nanoparticles by newly
developed exitwavereconstruction techniques.
In Fig. 2 a typical high resolution image (phase contrast
after exitwavereconstruction) of an colloidal 3 nm
volume are indexed and their intensities extracted for ab-initio
structure solution. Disorder and distortion or intergrown phases are
simulated using the DISCUS software package through accurate
analysis of the structure’s variance. The results are confirmed by
Rietveld Methods and comparison to TEM holograms
reconstructed from focal series.
Zeolite Beta was chosen as a test sample. The structures of a
polymorphic mixture of Zeolite Beta A and B was solved ab-initio
from a single ADT dataset. The disorder type was identified by exitwave