Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation

Kühbach, M.; Kasemer, M.; Gault, B.; Breen, A.

doi:10.1107/S1600576721008578

Figure 2
Verification that signatures can distinguish different crystal structures and encode different orientations. Compared are the low-frequency parts of the one-sided FFT amplitude spectra for the aluminium, Al₃Sc and tungsten synthetic data sets after projecting along specific crystallographic directions ([110], [110] and [111]). The two rows in the middle display the results for the L1₂ crystal structure (with the aluminium substructure in the upper and the scandium substructure in the lower middle row). The x axis shows amplitude spectrum bin IDs. The vertical orange lines mark the theoretical lattice plane spacing for lattice planes which are stacked perpendicular to the respective crystallographic (projection) directions. Exemplified for the b.c.c. tungsten structure, we expect to find an alternating sequence of 〈100〉 and 〈200〉 planes with 0.5a_W spacing and an equal planar density of the tungsten atoms for the two inspected crystallographic plane sets. We assume the signal length is $[{\cal L} = 2^m]$ with m = 8. The sampling frequency is $[f_{\rm s} = {{{\cal L}} / {2(R + \Delta R)}}]$ with ΔR = R/2^m−1 − 1. For R = 2.0 nm and a reciprocal spacing f = 1/0.5a_W, we can verify that the amplitude peaks in the 19th bin ( $[b = \lfloor {f {\cal L} / f_{\rm s}} \rfloor]$ ).

JOURNAL OF
APPLIED
CRYSTALLOGRAPHY

ISSN: 1600-5767

Volume 54| Part 5| October 2021| Pages 1490-1508

https://doi.org/10.1107/S1600576721008578

Open

access

Search IUCr Journals		doi		Advanced search
Author		volume	page