Journal
IUCRJ
Volume 3, Issue -, Pages 20-31Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2052252515018722
Keywords
total scattering; pair distribution function analysis; modelling disorder; PZN; single-crystal diffuse scattering
Funding
- Australian Institute of Nuclear Science and Engineering
- Australian Research Council
- NCI National Facility at the ANU
- US Department of Energy Office of Basic Energy Sciences
- DOE [DE-AC52-06NA25396]
- US DOE, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
- Scientific User Facilities Division, Office of Basic Energy Sciences, US DOE
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The ability of the pair distribution function (PDF) analysis of total scattering (TS) from a powder to determine the local ordering in ferroelectric PZN (PbZn1/3Nb2/3O3) has been explored by comparison with a model established using single-crystal diffuse scattering (SCDS). While X-ray PDF analysis is discussed, the focus is on neutron diffraction results because of the greater extent of the data and the sensitivity of the neutron to oxygen atoms, the behaviour of which is important in PZN. The PDF was shown to be sensitive to many effects not apparent in the average crystal structure, including variations in the B-site-O separation distances and the fact that < 110 > Pb2+ displacements are most likely. A qualitative comparison between SCDS and the PDF shows that some features apparent in SCDS were not apparent in the PDF. These tended to pertain to short-range correlations in the structure, rather than to interatomic separations. For example, in SCDS the short-range alternation of the B-site cations was quite apparent in diffuse scattering at (1/2 1/ 2 1/ 2), whereas it was not apparent in the PDF.
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