Polarization switching in PbTiO3: An ab initio finite element simulation

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

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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 languageEnglish (US)
Pages (from-to)2989-3002
Number of pages14
JournalActa Materialia
Issue number11
StatePublished - Jun 28 2002
Externally publishedYes

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.


  • Ab initio calculation
  • Computer simulation
  • Ferroelectricity
  • Functional ceramics
  • Polarization switching


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