A neutron diffuse scattering study of PbZrO3 and Zr-rich PbZr1-xTixO3

Nan Zhang; Marek Pasciak; A. M. Glazer; Jirka Hlinka; Matthias Gutmann; Hazel A. Sparkes; T. R. Welberry; Andrzej Majchrowski; K. Roleder; Yujuan Xie; Zuo Guang Ye

doi:10.1107/S1600576715017069

A neutron diffuse scattering study of PbZrO₃ and Zr-rich PbZr_1-xTi_xO₃

Nan Zhang
, Marek Pasciak
, A. M. Glazer
, Jirka Hlinka
, Matthias Gutmann
, Hazel A. Sparkes
, T. R. Welberry
, Andrzej Majchrowski
, K. Roleder
, Yujuan Xie
, Zuo Guang Ye

Faculty of Electronic and Information Engineering

Xi'an Jiaotong University
Simon Fraser University
Czech Academy of Sciences
University of Oxford
University of Warwick
Rutherford Appleton Laboratory
Australian National University
Military University of Technology Warsaw
University of Silesia in Katowice

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

38 Scopus citations

Abstract

A combined neutron diffuse scattering study and model analysis of the antiferroelectric crystal PbZrO₃ is described. Following on from earlier X-ray diffuse scattering studies, supporting evidence for disordering of oxygen octahedral tilts and Pb displacements is shown in the higherature cubic phase. Excess diffuse scattering intensity is found at the M and R points in the Brillouin zone. A shell-model molecular dynamics simulation closely reproduces the neutron diffuse scattering pattern. Both in-phase and antiphase tilts are found in the structural model, with in-phase tilts predominating. The transition between disordered and ordered structure is discussed and compared with that seen in Zr-rich PbZr_1-xTi_xO₃.

Original language	English
Pages (from-to)	1637-1644
Number of pages	8
Journal	Journal of Applied Crystallography
Volume	48
DOIs	https://doi.org/10.1107/S1600576715017069
State	Published - 2015

Keywords

Neutron diffraction
diffuse scattering
disorder
lead zirconate titanate
short-range order

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10.1107/S1600576715017069

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title = "A neutron diffuse scattering study of PbZrO3 and Zr-rich PbZr1-xTixO3",

abstract = "A combined neutron diffuse scattering study and model analysis of the antiferroelectric crystal PbZrO3 is described. Following on from earlier X-ray diffuse scattering studies, supporting evidence for disordering of oxygen octahedral tilts and Pb displacements is shown in the higherature cubic phase. Excess diffuse scattering intensity is found at the M and R points in the Brillouin zone. A shell-model molecular dynamics simulation closely reproduces the neutron diffuse scattering pattern. Both in-phase and antiphase tilts are found in the structural model, with in-phase tilts predominating. The transition between disordered and ordered structure is discussed and compared with that seen in Zr-rich PbZr1-xTixO3.",

keywords = "Neutron diffraction, diffuse scattering, disorder, lead zirconate titanate, short-range order",

author = "Nan Zhang and Marek Pasciak and Glazer, \{A. M.\} and Jirka Hlinka and Matthias Gutmann and Sparkes, \{Hazel A.\} and Welberry, \{T. R.\} and Andrzej Majchrowski and K. Roleder and Yujuan Xie and Ye, \{Zuo Guang\}",

note = "Publisher Copyright: {\textcopyright} 2015 International Union of Crystallography.",

year = "2015",

doi = "10.1107/S1600576715017069",

language = "英语",

volume = "48",

pages = "1637--1644",

journal = "Journal of Applied Crystallography",

issn = "0021-8898",

publisher = "International Union of Crystallography",

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TY - JOUR

T1 - A neutron diffuse scattering study of PbZrO3 and Zr-rich PbZr1-xTixO3

AU - Zhang, Nan

AU - Pasciak, Marek

AU - Glazer, A. M.

AU - Hlinka, Jirka

AU - Gutmann, Matthias

AU - Sparkes, Hazel A.

AU - Welberry, T. R.

AU - Majchrowski, Andrzej

AU - Roleder, K.

AU - Xie, Yujuan

AU - Ye, Zuo Guang

PY - 2015

Y1 - 2015

N2 - A combined neutron diffuse scattering study and model analysis of the antiferroelectric crystal PbZrO3 is described. Following on from earlier X-ray diffuse scattering studies, supporting evidence for disordering of oxygen octahedral tilts and Pb displacements is shown in the higherature cubic phase. Excess diffuse scattering intensity is found at the M and R points in the Brillouin zone. A shell-model molecular dynamics simulation closely reproduces the neutron diffuse scattering pattern. Both in-phase and antiphase tilts are found in the structural model, with in-phase tilts predominating. The transition between disordered and ordered structure is discussed and compared with that seen in Zr-rich PbZr1-xTixO3.

AB - A combined neutron diffuse scattering study and model analysis of the antiferroelectric crystal PbZrO3 is described. Following on from earlier X-ray diffuse scattering studies, supporting evidence for disordering of oxygen octahedral tilts and Pb displacements is shown in the higherature cubic phase. Excess diffuse scattering intensity is found at the M and R points in the Brillouin zone. A shell-model molecular dynamics simulation closely reproduces the neutron diffuse scattering pattern. Both in-phase and antiphase tilts are found in the structural model, with in-phase tilts predominating. The transition between disordered and ordered structure is discussed and compared with that seen in Zr-rich PbZr1-xTixO3.

KW - Neutron diffraction

KW - diffuse scattering

KW - disorder

KW - lead zirconate titanate

KW - short-range order

UR - https://www.scopus.com/pages/publications/84948768832

U2 - 10.1107/S1600576715017069

DO - 10.1107/S1600576715017069

M3 - 文章

AN - SCOPUS:84948768832

SN - 0021-8898

VL - 48

SP - 1637

EP - 1644

JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

ER -

A neutron diffuse scattering study of PbZrO₃ and Zr-rich PbZr_1-xTi_xO₃

Abstract

Keywords

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