Polarization switching in PbTiO<sub>3</sub>: An ab initio finite element simulation
E. B. Tadmor, U. V. Waghmare, G. S. Smith and E. Kaxiras
Acta Materialia, 50, 2989–3002 (2002).


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.