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

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

34 Citations (SciVal)

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
Publication status	Published - 2015

Access to Document

10.1107/S1600576715017069

Cite this

@article{8e27fcdc6ea74eada25da1bb527c3d4b,

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 = "English",

volume = "48",

pages = "1637--1644",

journal = "Journal of Applied Crystallography",

issn = "0021-8898",

publisher = "International Union of Crystallography",

}

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

U2 - 10.1107/S1600576715017069

DO - 10.1107/S1600576715017069

M3 - Article

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

Access to Document

Other files and links

Fingerprint

Cite this