Total Scattering and Pair Distribution Function Analysis in Modelling Disorder in PZN
Abstract
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 (½ ½ ½), whereas it was not apparent in the PDF.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Australian National Univ., Canberra, ACT (Australia)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1234313
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- IUCrJ
- Additional Journal Information:
- Journal Volume: 3; Journal Issue: 1; Journal ID: ISSN 2052-2525
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Whitfield, Ross E., Goossens, Darren J, and Welberry, T. R. Total Scattering and Pair Distribution Function Analysis in Modelling Disorder in PZN. United States: N. p., 2016.
Web. doi:10.1107/S2052252515018722.
Whitfield, Ross E., Goossens, Darren J, & Welberry, T. R. Total Scattering and Pair Distribution Function Analysis in Modelling Disorder in PZN. United States. https://doi.org/10.1107/S2052252515018722
Whitfield, Ross E., Goossens, Darren J, and Welberry, T. R. Fri .
"Total Scattering and Pair Distribution Function Analysis in Modelling Disorder in PZN". United States. https://doi.org/10.1107/S2052252515018722. https://www.osti.gov/servlets/purl/1234313.
@article{osti_1234313,
title = {Total Scattering and Pair Distribution Function Analysis in Modelling Disorder in PZN},
author = {Whitfield, Ross E. and Goossens, Darren J and Welberry, T. R.},
abstractNote = {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 (½ ½ ½), whereas it was not apparent in the PDF.},
doi = {10.1107/S2052252515018722},
journal = {IUCrJ},
number = 1,
volume = 3,
place = {United States},
year = {Fri Jan 01 00:00:00 EST 2016},
month = {Fri Jan 01 00:00:00 EST 2016}
}
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