High-energy SR powder diffraction evidence of multisite disorder of Pb atom in cubic phase of PbZr1-xTixO3

Yoshihiro Kuroiwa, Yoshihiro Terado, Su Jae Kim, Akikatsu Sawada, Yasuhisa Yamamura, Shinobu Aoyagi, Eiji Nishibori, Makoto Sakata, Masaki Takata

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High-energy synchrotron-radiation (SR) powder diffraction experiments have been carried out to investigate the relationship between the crystal structure of the paraelectric phase in FbZr1-xTixO3, (PZT) and phase transition. The Rietveld refinement adopting the split-atom method reveals that the Pb atom in PZT, except PbTiO3 (x = 1), is settled at multisites in relevant directions from the corner site of an ideal cubic structure. Namely, the Pb atom is found to be disordered at 12 sites in the 〈110〉 directions in PbZrO3 (x = 0), and at 8 sites in the (111) directions in the Zr-rich region (0 < x < 0.5). The disordered motion of the Pb atom markedly changes at x = 0.5, and the 〈110〉 disorder is preferable in the Ti-rich region (0.5 < x < 1). The disordered characteristics of the Pb atom and the structural boundary observed at x = 0.5 in the paraelectric phase are significant for understanding of the mechanism of the order-disorder phase transition and appearance of a morphotropic phase boundary (MPB) in PZT.

Original languageEnglish
Pages (from-to)7151-7155
Number of pages5
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Issue number9 B
Publication statusPublished - 2005 Sept 22
Externally publishedYes


  • Morphotropic phase boundary
  • Order-disorder phase transition
  • PZT
  • Perovskite
  • Powder diffraction
  • Rietveld method
  • Synchrotron radiation

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)


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