Correlated nucleation and self-accommodating kinetic pathway of ferroelectric phase transformation

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Mechanisms of nucleation and growth of domains during ferroelectric phase transformation are investigated by using theoretical and computational approaches. It is shown that ferroelectric phase transformation exhibits some peculiar behaviors due to strong long-range dipole-dipole-like interactions involved in the system. Incorporation of electrostatic and elastostatic energies into the classical Landau-Ginzburg-Devonshire theory effectively modifies the coefficients of the polynomial free energy function and introduces extra energy barrier for ferroelectric phase transformation. It is found that independent nucleation of ferroelectric phase in the context of classical nucleation theory is prohibited, because electrostatic interaction generates an insurmountable energy barrier to isolated nucleus. Phase field modeling and computer simulation reveals that, in order to circumvent such an energy barrier, ferroelectric nucleation exhibits strong spatial correlation and self-organization behaviors from the very beginning, and ferroelectric phase transformation proceeds via spatial and temporal evolution of self-accommodating domains that provide a low-energy kinetic pathway throughout the phase transformation process. Theoretical analysis of the critical wavelength of correlated nucleation agrees with the computer simulation. Heterogeneous nucleation as induced by externally applied local electric field and subsequent polarization evolution process is also simulated to further demonstrate such self-organized pattern formation behaviors. © 2012 American Institute of Physics.

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Journal of Applied Physics