Assessing local structure in PbZn1/3Nb2/3O 3 using diffuse scattering and reverse Monte Carlo refinement

M. Paściak; A. P. Heerdegen; D. J. Goossens; R. E. Whitfield; A. Pietraszko; T. R. Welberry

doi:10.1007/s11661-012-1475-z

Assessing local structure in PbZn_1/3Nb_2/3O ₃ using diffuse scattering and reverse Monte Carlo refinement

M. Paściak^*, A. P. Heerdegen, D. J. Goossens, R. E. Whitfield, A. Pietraszko, T. R. Welberry

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

Abstract

We use an extensive X-ray diffuse scattering dataset collected from the relaxor ferroelectric PbZn_1/3Nb_2/3O₃ 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.

Original language	English
Pages (from-to)	87-93
Number of pages	7
Journal	Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
Volume	44
Issue number	1
DOIs	https://doi.org/10.1007/s11661-012-1475-z
Publication status	Published - Jan 2013

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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.",

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AU - Whitfield, R. E.

AU - Pietraszko, A.

AU - Welberry, T. R.

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AB - 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.

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ER -

Assessing local structure in PbZn_1/3Nb_2/3O ₃ using diffuse scattering and reverse Monte Carlo refinement

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