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

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

doi:10.1088/0953-8984/14/34/331

Lattice energies and structural distortions in Pb(Zr_xTi_1-x)O₃ solid solutions

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

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

14 Scopus citations

Abstract

The changes in Madelung and non-electrostatic energies of Pb(Zr_xTi_1-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 (ΔE_N) 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 ΔE_N 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 language	English (US)
Pages (from-to)	8131-8143
Number of pages	13
Journal	Journal of Physics Condensed Matter
Volume	14
Issue number	34
DOIs	https://doi.org/10.1088/0953-8984/14/34/331
State	Published - Sep 2 2002
Externally published	Yes

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics

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title = "Lattice energies and structural distortions in Pb(ZrxTi1-x)O3 solid solutions",

abstract = "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.",

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AU - Rossetti, G. A.

AU - Cline, J. P.

AU - Chiang, Y. M.

AU - Navrotsky, A.

PY - 2002/9/2

Y1 - 2002/9/2

N2 - 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.

AB - 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.

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Lattice energies and structural distortions in Pb(Zr_xTi_1-x)O₃ solid solutions

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