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Title: 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 (PbZn 1/3Nb 2/3O 3) 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) Pb 2+ 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:
 [1];  [2];  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. 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. doi: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. doi: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 = {2016},
month = {1}
}

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