Polarization switching in PbTiO3: An ab initio finite element simulation

E. B. Tadmor; U. V. Waghmare; G. S. Smith; E. Kaxiras

doi:10.1016/S1359-6454(02)00127-1

Polarization switching in PbTiO₃: An ab initio finite element simulation

E. B. Tadmor, U. V. Waghmare, G. S. Smith, E. Kaxiras

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

57 Scopus citations

Abstract

A continuum constitutive model for PbTiO₃ has been obtained from an effective Hamiltonian which was constructed from ab initio calculations. This model contains the nonlinearities necessary for switching from the ground-state tetragonal phase to the metastable rhombohedral and orthorhombic phases. The constitutive model was incorporated into a finite element formulation in order to study the large length-scale electro-mechanical response of this piezoelectric material. We use this approach to study the hysteresis of single-crystal PbTiO₃ as a function of applied electric field and temperature and we analyze the microscopic mechanisms responsible for polarization switching. The model successfully reproduces the qualitative features of a high-strain actuator recently proposed and tested experimentally.

Original language	English (US)
Pages (from-to)	2989-3002
Number of pages	14
Journal	Acta Materialia
Volume	50
Issue number	11
DOIs	https://doi.org/10.1016/S1359-6454(02)00127-1
State	Published - Jun 28 2002
Externally published	Yes

Bibliographical note

Funding Information:
This work was supported by Harvard University’s Materials Science and Engineering Center, which is funded by the NSF. It is a pleasure to acknowledge helpful discussions with K. Bhattacharya and J. R. Rice.

Keywords

Ab initio calculation
Computer simulation
Ferroelectricity
Functional ceramics
Polarization switching

Publisher link

10.1016/S1359-6454(02)00127-1

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title = "Polarization switching in PbTiO3: An ab initio finite element simulation",

abstract = "A continuum constitutive model for PbTiO3 has been obtained from an effective Hamiltonian which was constructed from ab initio calculations. This model contains the nonlinearities necessary for switching from the ground-state tetragonal phase to the metastable rhombohedral and orthorhombic phases. The constitutive model was incorporated into a finite element formulation in order to study the large length-scale electro-mechanical response of this piezoelectric material. We use this approach to study the hysteresis of single-crystal PbTiO3 as a function of applied electric field and temperature and we analyze the microscopic mechanisms responsible for polarization switching. The model successfully reproduces the qualitative features of a high-strain actuator recently proposed and tested experimentally.",

keywords = "Ab initio calculation, Computer simulation, Ferroelectricity, Functional ceramics, Polarization switching",

author = "Tadmor, {E. B.} and Waghmare, {U. V.} and Smith, {G. S.} and E. Kaxiras",

note = "Funding Information: This work was supported by Harvard University{\textquoteright}s Materials Science and Engineering Center, which is funded by the NSF. It is a pleasure to acknowledge helpful discussions with K. Bhattacharya and J. R. Rice. ",

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AU - Tadmor, E. B.

AU - Waghmare, U. V.

AU - Smith, G. S.

AU - Kaxiras, E.

N1 - Funding Information: This work was supported by Harvard University’s Materials Science and Engineering Center, which is funded by the NSF. It is a pleasure to acknowledge helpful discussions with K. Bhattacharya and J. R. Rice.

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N2 - A continuum constitutive model for PbTiO3 has been obtained from an effective Hamiltonian which was constructed from ab initio calculations. This model contains the nonlinearities necessary for switching from the ground-state tetragonal phase to the metastable rhombohedral and orthorhombic phases. The constitutive model was incorporated into a finite element formulation in order to study the large length-scale electro-mechanical response of this piezoelectric material. We use this approach to study the hysteresis of single-crystal PbTiO3 as a function of applied electric field and temperature and we analyze the microscopic mechanisms responsible for polarization switching. The model successfully reproduces the qualitative features of a high-strain actuator recently proposed and tested experimentally.

AB - A continuum constitutive model for PbTiO3 has been obtained from an effective Hamiltonian which was constructed from ab initio calculations. This model contains the nonlinearities necessary for switching from the ground-state tetragonal phase to the metastable rhombohedral and orthorhombic phases. The constitutive model was incorporated into a finite element formulation in order to study the large length-scale electro-mechanical response of this piezoelectric material. We use this approach to study the hysteresis of single-crystal PbTiO3 as a function of applied electric field and temperature and we analyze the microscopic mechanisms responsible for polarization switching. The model successfully reproduces the qualitative features of a high-strain actuator recently proposed and tested experimentally.

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KW - Ferroelectricity

KW - Functional ceramics

KW - Polarization switching

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