Phase transitions and domain structures of ferroelectric nanoparticles

Phase field model incorporating strong elastic and dielectric inhomogeneity

Jianjun Wang, X. Q. Ma, Q. Li, J. Britson, Long-qing Chen

Research output: Contribution to journalArticle

69 Citations (Scopus)

Abstract

An efficient numerical algorithm based on a Fourier spectral iterative perturbation method is proposed to accurately compute the electrostatic fields in three-dimensional (3D) microstructures with arbitrary dielectric inhomogeneity and anisotropy. The method can be conveniently implemented in phase field modeling of microstructure evolution in systems with inhomogeneous dielectric constants as well as inhomogeneous polarization and charge distributions. It is employed to determine the temperature-shape (aspect ratio) phase diagram, domain structures, and domain switching of PbTiO3 nanoparticles using phase field simulations. It is shown that the Curie temperature is enhanced for nanowires and nanorods and reduced for nanodots. The critical sizes below which the ferroelectricity disappears for the nanowire and thin film are estimated to be around 1.4 nm. Vortex domain structures are found in nanorods, nanodots, and nanodisks. Results are in general agreement with existing experimental observations and first principle calculations.

Original languageEnglish (US)
Pages (from-to)7591-7603
Number of pages13
JournalActa Materialia
Volume61
Issue number20
DOIs
StatePublished - Dec 1 2013

Fingerprint

Nanorods
Nanowires
Ferroelectric materials
Phase transitions
Nanoparticles
Ferroelectricity
Microstructure
Charge distribution
Curie temperature
Phase diagrams
Aspect ratio
Vortex flow
Anisotropy
Permittivity
Electric fields
Polarization
Thin films
Temperature

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

Cite this

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abstract = "An efficient numerical algorithm based on a Fourier spectral iterative perturbation method is proposed to accurately compute the electrostatic fields in three-dimensional (3D) microstructures with arbitrary dielectric inhomogeneity and anisotropy. The method can be conveniently implemented in phase field modeling of microstructure evolution in systems with inhomogeneous dielectric constants as well as inhomogeneous polarization and charge distributions. It is employed to determine the temperature-shape (aspect ratio) phase diagram, domain structures, and domain switching of PbTiO3 nanoparticles using phase field simulations. It is shown that the Curie temperature is enhanced for nanowires and nanorods and reduced for nanodots. The critical sizes below which the ferroelectricity disappears for the nanowire and thin film are estimated to be around 1.4 nm. Vortex domain structures are found in nanorods, nanodots, and nanodisks. Results are in general agreement with existing experimental observations and first principle calculations.",
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Phase transitions and domain structures of ferroelectric nanoparticles : Phase field model incorporating strong elastic and dielectric inhomogeneity. / Wang, Jianjun; Ma, X. Q.; Li, Q.; Britson, J.; Chen, Long-qing.

In: Acta Materialia, Vol. 61, No. 20, 01.12.2013, p. 7591-7603.

Research output: Contribution to journalArticle

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