2002
DOI: 10.1088/0953-8984/14/34/331
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Lattice energies and structural distortions in Pb(ZrxTi1-x)O3solid 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 sho… Show more

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Cited by 15 publications
(7 citation statements)
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“…The analysis described here can be performed if the locations of such points are not known precisely, or in fact, even if they are not known at all. Indeed, the locations of these points are not well established experimentally for the PZT system, the most likely range of composition separating them being 0.40 ≤ c ≤ 0.80 . However, as shown in Section , it is unlikely that one of these points coincides with the triple point as recently proposed …”
Section: Application To Binary and Ternary Morphotropic Systemsmentioning
confidence: 87%
See 1 more Smart Citation
“…The analysis described here can be performed if the locations of such points are not known precisely, or in fact, even if they are not known at all. Indeed, the locations of these points are not well established experimentally for the PZT system, the most likely range of composition separating them being 0.40 ≤ c ≤ 0.80 . However, as shown in Section , it is unlikely that one of these points coincides with the triple point as recently proposed …”
Section: Application To Binary and Ternary Morphotropic Systemsmentioning
confidence: 87%
“…Indeed, the locations of these points are not well established experimentally for the PZT system, the most likely range of composition separating them being 0.40 ≤ c ≤ 0.80. [112][113][114][115][116][117][118][119][120][121] However, as shown in Section III, it is unlikely that one of these points coincides with the triple point as recently proposed. 122 The phase boundary lines estimated for the solid solution between lead titanate and lead zirconate are compared with experimental data in Fig.…”
Section: Application To Binary and Ternary Morphotropic Systemsmentioning
confidence: 99%
“…1 PZT has therefore been a focus of intense investigation experimentally and theoretically. [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] PZT is a perovskite alloy of PbZrO 3 ͑PZ͒ and PbTiO 3 ͑PT͒. The end members of the PZT phase diagram, PZ and PT, have been characterized experimentally 10,20 and by means of theoretical DFT calculations.…”
Section: Introductionmentioning
confidence: 99%
“…A similar observation of cubic to tetragonal transformation with increasing particle size was also observed earlier. 25 As the crystallite size of a material decreases to nanoscale, a variety of surface phenomena such as the quantum size effect, 26 lattice symmetry effect, 27 surface and interface effects, 28 etc. start playing active role.…”
Section: Structural Characterizationmentioning
confidence: 99%