Lattice energies and structural distortions in Pb(ZrxTi1-x)O3 solid solutions

G. A. Rossetti, J. P. Cline, Y. M. Chiang, A. Navrotsky

Research output: Contribution to journalArticlepeer-review

14 Scopus citations


The changes in Madelung and non-electrostatic energies of Pb(ZrxTi1-x)O3 (PZT) solid solutions in the high-symmetry (Pm3m) phase have been calculated using the heats of formation from the oxides. The non-electrostatic contribution (ΔEN) decreases with decreasing x and becomes negative for compositions x ≤ 0.35, corresponding to perovskite tolerance factors t ≥ 1. Correlation of the strong increase in tetragonal distortion in the ferroelectric phase with more exothermic values of ΔEN suggests a softening of short-range repulsions for Ti-rich compositions. The influence of complex solid solution behaviour on the character of Pm3m ↔ P4mm transition is investigated by high-temperature specific heat and unit-cell parameter measurements. The implications of the thermochemical results with respect to mean-field theoretical descriptions of lattice instabilities and phase boundaries in the PZT system are briefly discussed.

Original languageEnglish (US)
Pages (from-to)8131-8143
Number of pages13
JournalJournal of Physics Condensed Matter
Issue number34
StatePublished - Sep 2 2002
Externally publishedYes

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics


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