ADT-3D reconstruction and cell parameter determination

Citation

Ute Kolb*, Tatiana E. Gorelik, Markus T. Otten (2008):
Towards automated diffraction tomography. Part II — Cell parameter determination.
Ultramicroscopy 108, 763–772 (2008)

In one sentence

The companion paper to the 2007 ADT introduction — establishing the data-processing methodology that turns a stack of tilted diffraction patterns into a quantitative description of a crystal: reciprocal-space reconstruction, automated indexing, and unit-cell parameter determination.

What was done

The 2007 paper introduced the data acquisition side of Automated Diffraction Tomography (ADT); this follow-up established what to do with the data once they have been collected. We developed the algorithms for reconstructing three-dimensional reciprocal space from a sequence of two-dimensional diffraction patterns, for identifying reflections, and for extracting accurate unit-cell parameters and crystal orientation directly from the reconstructed reciprocal lattice.

The methodology was tested on materials with known structures, allowing direct comparison of ADT-derived cell parameters with those obtained from conventional X-ray diffraction. The agreement validated the approach and established the precision range that could be expected from electron-diffraction-based cell determination on nanocrystals.

Reciprocal space reconstruction from ADT data — three-dimensional lattice extracted from a tilt series of diffraction patterns

Why it matters

Without this paper, ADT would have remained a data-acquisition technique without a path to crystallographic interpretation. Together with the 2007 introduction, this work closed the loop from acquisition to characterisation and made ADT a self-contained crystallographic method. The reciprocal-space reconstruction approach introduced here is still at the heart of every modern 3D electron diffraction software package.

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