La-driven morphotrophic phase boundary in the Bi(Zn1/2Ti 1/2)O3-La(Zn1/2Ti1/2)O 3-PbTiO3 solid solution

Valentino R. Cooper; James R. Morris; Shigeyuki Takagi; David J. Singh

doi:10.1021/cm303059h

La-driven morphotrophic phase boundary in the Bi(Zn_1/2Ti _1/2)O₃-La(Zn_1/2Ti_1/2)O ₃-PbTiO₃ solid solution

Valentino R. Cooper, James R. Morris, Shigeyuki Takagi, David J. Singh

Materials Science and Technology Div

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

13 Scopus citations

Abstract

We explore the Bi(Zn_1/2Ti_1/2)O₃-La(Zn _1/2Ti_1/2)O₃-PbTiO₃ pseudoternary phase diagram using density functional theory and a solid solution model. We find a region of stability against phase segregation that contains a morphotropic phase boundary. On the basis of the results, we identify a ferroelectrically active composition-dependent region that is likely to show strong electro-mechanical response. Furthermore, we find that La replacement for Bi not only lowers the polarization as might be expected, but also shifts the balance from tetragonality toward rhombohedral distortions. This may be of general use in modifying phase diagrams of A-site driven perovskite ferroelectric solid solutions to generate new morphotropic phase boundary systems.

Original language	English
Pages (from-to)	4477-4482
Number of pages	6
Journal	Chemistry of Materials
Volume	24
Issue number	22
DOIs	https://doi.org/10.1021/cm303059h
State	Published - Nov 27 2012

Keywords

electronic structure
ferroelectric
piezoelectric
solid solution model

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10.1021/cm303059h

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title = "La-driven morphotrophic phase boundary in the Bi(Zn1/2Ti 1/2)O3-La(Zn1/2Ti1/2)O 3-PbTiO3 solid solution",

abstract = "We explore the Bi(Zn1/2Ti1/2)O3-La(Zn 1/2Ti1/2)O3-PbTiO3 pseudoternary phase diagram using density functional theory and a solid solution model. We find a region of stability against phase segregation that contains a morphotropic phase boundary. On the basis of the results, we identify a ferroelectrically active composition-dependent region that is likely to show strong electro-mechanical response. Furthermore, we find that La replacement for Bi not only lowers the polarization as might be expected, but also shifts the balance from tetragonality toward rhombohedral distortions. This may be of general use in modifying phase diagrams of A-site driven perovskite ferroelectric solid solutions to generate new morphotropic phase boundary systems.",

keywords = "electronic structure, ferroelectric, piezoelectric, solid solution model",

author = "Cooper, {Valentino R.} and Morris, {James R.} and Shigeyuki Takagi and Singh, {David J.}",

year = "2012",

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TY - JOUR

T1 - La-driven morphotrophic phase boundary in the Bi(Zn1/2Ti 1/2)O3-La(Zn1/2Ti1/2)O 3-PbTiO3 solid solution

AU - Cooper, Valentino R.

AU - Morris, James R.

AU - Takagi, Shigeyuki

AU - Singh, David J.

PY - 2012/11/27

Y1 - 2012/11/27

N2 - We explore the Bi(Zn1/2Ti1/2)O3-La(Zn 1/2Ti1/2)O3-PbTiO3 pseudoternary phase diagram using density functional theory and a solid solution model. We find a region of stability against phase segregation that contains a morphotropic phase boundary. On the basis of the results, we identify a ferroelectrically active composition-dependent region that is likely to show strong electro-mechanical response. Furthermore, we find that La replacement for Bi not only lowers the polarization as might be expected, but also shifts the balance from tetragonality toward rhombohedral distortions. This may be of general use in modifying phase diagrams of A-site driven perovskite ferroelectric solid solutions to generate new morphotropic phase boundary systems.

AB - We explore the Bi(Zn1/2Ti1/2)O3-La(Zn 1/2Ti1/2)O3-PbTiO3 pseudoternary phase diagram using density functional theory and a solid solution model. We find a region of stability against phase segregation that contains a morphotropic phase boundary. On the basis of the results, we identify a ferroelectrically active composition-dependent region that is likely to show strong electro-mechanical response. Furthermore, we find that La replacement for Bi not only lowers the polarization as might be expected, but also shifts the balance from tetragonality toward rhombohedral distortions. This may be of general use in modifying phase diagrams of A-site driven perovskite ferroelectric solid solutions to generate new morphotropic phase boundary systems.

KW - electronic structure

KW - ferroelectric

KW - piezoelectric

KW - solid solution model

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U2 - 10.1021/cm303059h

DO - 10.1021/cm303059h

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SN - 0897-4756

VL - 24

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JO - Chemistry of Materials

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ER -

La-driven morphotrophic phase boundary in the Bi(Zn_1/2Ti _1/2)O₃-La(Zn_1/2Ti_1/2)O ₃-PbTiO₃ solid solution

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