Local-scale structures across the morphotropic phase boundary in PbZr1- x Ti x O3

Nan Zhang; Hiroko Yokota; A M Glazer; D A Keen; Semën Gorfman; P A Thomas; Wei Ren; Zuo-Guang Ye

doi:10.1107/S2052252517016633

Local-scale structures across the morphotropic phase boundary in PbZr_{1- x} Ti _x O₃

IUCrJ. 2018 Jan 1;5(Pt 1):73-81. doi: 10.1107/S2052252517016633.

Authors

Nan Zhang^{1

2}, Hiroko Yokota³, A M Glazer^{4

5}, D A Keen⁶, Semën Gorfman⁷, P A Thomas⁵, Wei Ren¹, Zuo-Guang Ye^{2

1}

Affiliations

¹ Electronic Materials Research Laboratory, Key Laboratory of the Ministry of Education and International Center for Dielectric Research, Xi'an Jiaotong University, Xi'an 710049, People's Republic of China.
² Department of Chemistry and 4D LABS, Simon Fraser University, 8888 University Drive, Burnaby, British Columbia V5A 1S6, Canada.
³ Department of Physics, Chiba University, 1-33 Yayoi-cho, Inage-ku, Chiba City 263-8522, Japan.
⁴ Department of Physics, University of Oxford, Parks Road, Oxford OX1 3PU, England.
⁵ Department of Physics, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, England.
⁶ ISIS Facility, Rutherford Appleton Laboratory, Harwell Campus, Didcot OX11 0QX, England.
⁷ Department of Materials Science and Engineering, Faculty of Engineering, Tel Aviv University, Tel Aviv 69978, Israel.

Abstract

Lead zirconate titanate (PZT) is one of the most widely studied piezoelectric materials, mainly because of its 'mysterious' relationship between the so-called morphotropic phase boundary (MPB) and its strong piezoelectric coupling factor. Using results from a pair distribution function analysis, this paper examines how the complex local structure in PZT affects the long-range average structure across the MPB. A monoclinic M _C type structure is discovered in PZT. A first-order transformation between the monoclinic M _A and M _C components in both the average and local structures explains the sudden change in piezoelectric effect around these compositions. The role of polarization rotation in the enhancement of the piezoelectric properties is discussed with respect to the composition of PZT. The structure-property relationship that is revealed by this study explains the unique properties of PZT, and may be applicable in the design of new MPB-type functional materials.

Keywords: PZT; local structure; morphotropic phase boundary; polarization rotation.

Grants and funding

This work was funded by National Natural Science Foundation of China grant 61604123 to Nan Zhang. Fundamental Research Funds for the Central Universities of China grant to Nan Zhang. Natural Sciences and Engineering Research Council of Canada grant 203773 to Zuo-Guang Ye. Office of Naval Research grants N00014-12-1-1045 and N00014-16-1-3106. Grant-in-Aid for Young Scientists (B) from the Ministry of Education, Culture, Sports, Science and Technology in Japan grant 15K1764 to Hiroko Yokota. Bundesministerium für Bildung und Forschung grant 05K13PSA to Semën Gorfman.