Crystal structure and chemical constitution

Goldschmidt, V. M.

doi:10.1039/tf9292500253

Cited by 244 publications

(130 citation statements)

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“…The two phases are separated, at nearly equal concentrations of PT and PZ, by a morphotropic phase boundary (MPB). 4,[27][28][29] The phase boundary is (i) occurring quasicontinuously via an intermediate monoclinic phase, (ii) taking place over a very narrow concentration range, and (iii) almost temperature independent. All these features are crucial for making PZT as industrially useful as it is.…”

Section: Introductionmentioning

confidence: 99%

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Screening for high-performance piezoelectrics using high-throughput density functional theory

et al. 2011

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We present a large-scale density functional theory (DFT) investigation of the ABO 3 chemical space in the perovskite crystal structure, with the aim of identifying those that are relevant for forming piezoelectric materials. Screening criteria on the DFT results are used to select 49 compositions, which can be seen as the fundamental building blocks from which to create alloys with potentially good piezoelectric performance. This screening finds all the alloy end points used in three well-known high-performance piezoelectrics. The energy differences between different structural distortions, deformation, coupling between the displacement of the A and B sites, spontaneous polarization, Born effective charges, and stability is analyzed in each composition. We discuss the features that cause the high piezoelectric performance of the well-known piezoelectric lead zirconate titanate (PZT), and investigate to what extent these features occur in other compositions. We demonstrate how our results can be useful in the design of isovalent alloys with high piezoelectric performance.

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Section: Introductionmentioning

confidence: 99%

“…4,[27][28][29][30][31][32] PZT is a solid solution of PbZrO 3 (PZ) and PbTiO 3 (PT). PT is ferroelectric in a tetragonally distorted perovskite structure, but when alloyed with PZ it becomes rhombohedrally distorted.…”

Section: Introductionmentioning

confidence: 99%

Screening for high-performance piezoelectrics using high-throughput density functional theory

et al. 2011

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“…This region is responsible for the high piezoelectric coefficient in PZT, which occurs at nearly equal concentrations of PbZrO 3 (PZ) and PbTiO 3 (PT) [4,[41][42][43][44][45][46]. We recently presented a high-throughput framework for the computation of material properties of pure ternary perovskites, which was used to identify a set of alloy end points with beneficial properties for forming an MPB [47].…”

Section: Introductionmentioning

confidence: 99%

High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability

et al. 2014

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We screen a large chemical space of perovskite alloys for systems with optimal properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric performance. We start from alloy end points previously identified in a high-throughput computational search. An interpolation scheme is used to estimate the relative energies between different perovskite distortions for alloy compositions with a minimum of computational effort. Suggested alloys are further screened for thermodynamic stability. The screening identifies alloy systems already known to host an MPB and suggests a few others that may be promising candidates for future experiments. Our method of investigation may be extended to other perovskite systems, e.g., (oxy-)nitrides, and provides a useful methodology for any application of high-throughput screening of isovalent alloy systems.

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“…[1][2][3][4] Generally, MPB is known as a transition region in the phase diagram of ferroelectrics, where the crystal structure changes abruptly and the electromechanical properties are excellent. 5,6 An interesting study with low-wavenumber Raman scattering (LWRS) technique reveals that these excellent properties are not limited to a certain region of composition. 7 It shows that monoclinic (M c ) phase and co-existence of multi-phase can be found even in pure PbTiO 3 (PT) crystal.…”

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confidence: 99%

Optical evidences for an intermediate phase in relaxor ferroelectric Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 single crystals

Zhang

et al. 2016

AIP Advances

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The mechanism of low-temperature structural transformation and evolution of polar nano-structures in relaxor ferroelectric Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-xPbTiO3 (x = 0.33, 0.35, and 0.42) single crystals have been investigated with the aid of temperature dependent low-wavenumber Raman scattering (LWRS) and photoluminescence (PL) spectra. The E(TO1) phonon mode reveals the characteristic relaxational polarization fluctuations associated with the reorientation of either polar nano-regions or polar nano-domains. It was found that these mechanisms are not independent and they can be ascribed to the phonon localization. In addition, a short-range monoclinic phase (Mc) can be found below 250 K in the tetragonal phase region by LWRS, which is always associated with the morphotropic phase boundary (MPB) and excellent electromechanical properties. It is interesting that PL spectra confirm these results. The present work indicates that external field modulation and change of composition can result in the monoclinic phase and co-existence of multi-phase.

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Crystal structure and chemical constitution

Cited by 244 publications

References 0 publications

Screening for high-performance piezoelectrics using high-throughput density functional theory

Screening for high-performance piezoelectrics using high-throughput density functional theory

High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability

Optical evidences for an intermediate phase in relaxor ferroelectric Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 single crystals

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