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A neutron diffuse scattering study of PbZrO 3 and Zr‐rich PbZr 1– x Ti x O 3
Author(s) -
Zhang Nan,
Paściak Marek,
Glazer A. M.,
Hlinka Jirka,
Gutmann Matthias,
Sparkes Hazel A.,
Welberry T. R.,
Majchrowski Andrzej,
Roleder K.,
Xie Yujuan,
Ye ZuoGuang
Publication year - 2015
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576715017069
Subject(s) - scattering , neutron scattering , brillouin zone , crystallography , octahedron , materials science , antiferroelectricity , phase (matter) , crystal structure , phase transition , condensed matter physics , chemistry , physics , optics , ferroelectricity , optoelectronics , organic chemistry , dielectric
A combined neutron diffuse scattering study and model analysis of the antiferroelectric crystal PbZrO 3 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 high‐temperature 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− x Ti x O 3 .