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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 (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:
 [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. 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 = {2016},
month = {1}
}

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Cited by: 7 works
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Works referenced in this record:

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Bond-valence parameters for solids
journal, April 1991

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  • Acta Crystallographica Section B Structural Science, Vol. 47, Issue 2
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Structural Heterogeneity and Diffuse Scattering in Morphotropic Lead Zirconate-Titanate Single Crystals
journal, August 2012


A new model of correlated disorder in relaxor ferroelectrics
journal, August 2011

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  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 67, Issue a1
  • DOI: 10.1107/S0108767311098096

Rhombohedral to cubic phase transition in the relaxor ferroelectric PZN
journal, April 2006

  • Forrester, J. S.; Kisi, E. H.; Knight, K. S.
  • Journal of Physics: Condensed Matter, Vol. 18, Issue 19
  • DOI: 10.1088/0953-8984/18/19/L02

Do we need the Ether of Polar Nanoregions?
journal, April 2012


Diffuse Streak Diffraction Patterns from Single Crystals I. General Discussion and Aspects of Electron Diffraction Diffuse Streak Patterns
journal, March 1964

  • Honjo, Goro; Kodera, Shiro; Kitamura, Norihisa
  • Journal of the Physical Society of Japan, Vol. 19, Issue 3
  • DOI: 10.1143/JPSJ.19.351

PbZn 1/3 Nb 2/3 O 3 at 4.2 and 295 K
journal, May 2006

  • Kisi, Erich H.; Forrester, Jennifer S.; Knight, Kevin S.
  • Acta Crystallographica Section C Crystal Structure Communications, Vol. 62, Issue 6
  • DOI: 10.1107/S0108270106011991

Prediction of the crystal structures of perovskites using the software program SPuDS
journal, November 2001

  • Lufaso, Michael W.; Woodward, Patrick M.
  • Acta Crystallographica Section B Structural Science, Vol. 57, Issue 6
  • DOI: 10.1107/S0108768101015282

Polar nanoregions and diffuse scattering in the relaxor ferroelectric PbMg 1 / 3 Nb 2 / 3 O 3
journal, June 2012


PDFgetN : a user-friendly program to extract the total scattering structure factor and the pair distribution function from neutron powder diffraction data
journal, August 2000

  • Peterson, P. F.; Gutmann, M.; Proffen, Th.
  • Journal of Applied Crystallography, Vol. 33, Issue 4
  • DOI: 10.1107/S0021889800007123

PDFFIT , a program for full profile structural refinement of the atomic pair distribution function
journal, June 1999


DISCUS : a program for diffuse scattering and defect-structure simulation
journal, April 1997


DISCUS , a program for diffuse scattering and defect structure simulations – update
journal, August 1999


PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data
journal, July 2004

  • Qiu, Xiangyun; Thompson, Jeroen W.; Billinge, Simon J. L.
  • Journal of Applied Crystallography, Vol. 37, Issue 4, p. 678-678
  • DOI: 10.1107/S0021889804011744

Disorder of Pb Atom in Cubic Structure of Pb(Zn 1/3 Nb 2/3 )O 3 –PbTiO 3 System
journal, September 2006

  • Terado, Yoshihiro; Kim, Su Jae; Moriyoshi, Chikako
  • Japanese Journal of Applied Physics, Vol. 45, Issue 9B
  • DOI: 10.1143/JJAP.45.7552

Chemical origin of nanoscale polar domains in PbZn 1 3 Nb 2 3 O 3
journal, December 2006


Single-crystal neutron diffuse scattering and Monte Carlo study of the relaxor ferroelectric PbZn 1/3 Nb 2/3 O 3 (PZN)
journal, July 2005

  • Welberry, T. R.; Gutmann, M. J.; Woo, Hyungje
  • Journal of Applied Crystallography, Vol. 38, Issue 4
  • DOI: 10.1107/S0021889805015918

Use of bond-valence sums in modelling the diffuse scattering from PZN (PbZn 1/3 Nb 2/3 O 3 )
journal, October 2014

  • Whitfield, R. E.; Welberry, T. R.; Paściak, M.
  • Acta Crystallographica Section A Foundations and Advances, Vol. 70, Issue 6
  • DOI: 10.1107/S2053273314016143

Atomic ordering in the doped rare earth cobaltates Ln0.33Sr0.67CoO3−δ (Ln=Y3+, Ho3+ and Dy3+)
journal, August 2003


A new model of correlated disorder in relaxor ferroelectrics
preprint, January 2011


Structural heterogeneity and diffuse scattering in morphotropic lead zirconate-titanate single crystals
text, January 2012


Works referencing / citing this record: