Metallurgical and Materials Transactions A

, Volume 44, Issue 1, pp 87–93

Assessing Local Structure in PbZn1/3Nb2/3O3 Using Diffuse Scattering and Reverse Monte Carlo Refinement

  • M. Paściak
  • A. P. Heerdegen
  • D. J. Goossens
  • R. E. Whitfield
  • A. Pietraszko
  • T. R. Welberry
Symposium: Neutron and X-Ray Studies of Advanced Materials V

DOI: 10.1007/s11661-012-1475-z

Cite this article as:
Paściak, M., Heerdegen, A.P., Goossens, D.J. et al. Metall and Mat Trans A (2013) 44: 87. doi:10.1007/s11661-012-1475-z

Abstract

We use an extensive X-ray diffuse scattering dataset collected from the relaxor ferroelectric PbZn1/3Nb2/3O3 to study the feasibility of refining a nanoscale structure with the reverse Monte Carlo method. Six integer and non-integer reciprocal sections are used with a total number of nearly 105 symmetry-independent data points. Very good agreement between observed and calculated diffuse scattering patterns is achieved with rather subtle diffuse intensity modulations being satisfactorily reproduced. The correlations within the refined local structure are related to the possible physical mechanisms behind them. We discuss the ambiguity of the obtained results and feasible constraining schemes.

Copyright information

© The Minerals, Metals & Materials Society and ASM International 2012

Authors and Affiliations

  • M. Paściak
    • 1
  • A. P. Heerdegen
    • 1
  • D. J. Goossens
    • 1
  • R. E. Whitfield
    • 1
  • A. Pietraszko
    • 2
  • T. R. Welberry
    • 1
  1. 1.Research School of ChemistryAustralian National UniversityCanberraAustralia
  2. 2.Institute of Low Temperature and Structure Research, Polish Academy of SciencesWrocławPoland