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

^*Corresponding author for this work

School of Chemistry

Research output: Contribution to journal › Article (Academic Journal) › peer-review

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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
Issue number	6
DOIs	https://doi.org/10.1107/S1600576715017069
Publication status	Published - 1 Dec 2015

Keywords

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

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© International Union of Crystallography
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@article{c929017d3c6746b1ac1f26f37ab5b40c,

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 = "diffuse scattering, disorder, lead zirconate titanate, Neutron diffraction, 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}",

year = "2015",

month = dec,

day = "1",

doi = "10.1107/S1600576715017069",

language = "English",

volume = "48",

pages = "1637--1644",

journal = "Journal of Applied Crystallography",

issn = "0021-8898",

publisher = "Wiley",

number = "6",

}

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 - 2015/12/1

Y1 - 2015/12/1

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 - diffuse scattering

KW - disorder

KW - lead zirconate titanate

KW - Neutron diffraction

KW - short-range order

UR - http://www.scopus.com/inward/record.url?scp=84948768832&partnerID=8YFLogxK

U2 - 10.1107/S1600576715017069

DO - 10.1107/S1600576715017069

M3 - Article (Academic Journal)

AN - SCOPUS:84948768832

SN - 0021-8898

VL - 48

SP - 1637

EP - 1644

JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

IS - 6

ER -

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

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

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