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Nucleation and growth mechanism of ferroelectric domain-wall motion

Abstract

The motion of domain walls is critical to many applications involving ferroelectric materials, such as fast high-density non-volatile random access memory1. In memories of this sort, storing a data bit means increasing the size of one polar region at the expense of another, and hence the movement of a domain wall separating these regions. Experimental measurements of domain growth rates in the well-established ferroelectrics PbTiO3 and BaTiO3 have been performed, but the development of new materials has been hampered by a lack of microscopic understanding of how domain walls move2,3,4,5,6,7,8,9,10,11. Despite some success in interpreting domain-wall motion in terms of classical nucleation and growth models12,13,14,15,16, these models were formulated without insight from first-principles-based calculations, and they portray a picture of a large, triangular nucleus that leads to unrealistically large depolarization and nucleation energies5. Here we use atomistic molecular dynamics and coarse-grained Monte Carlo simulations to analyse these processes, and demonstrate that the prevailing models are incorrect. Our multi-scale simulations reproduce experimental domain growth rates in PbTiO3 and reveal small, square critical nuclei with a diffuse interface. A simple analytic model is also proposed, relating bulk polarization and gradient energies to wall nucleation and growth, and thus rationalizing all experimental rate measurements in PbTiO3 and BaTiO3.

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Figure 1: Molecular dynamics simulations of nucleation on 180° domain walls.
Figure 2: Coarse-grained Monte Carlo simulations of polarization switching.
Figure 3: Landau-Ginzburg-Devonshire model of nucleation on 180° domain walls.

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Acknowledgements

This material is based upon work supported by the US Office of Naval Research, the National Science Foundation and the Army Engineer Research and Development Center. Computational support was provided by the US Department of Defense. Y.-H.S. was supported by the Brain Korea 21 project in 2006.

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Correspondence to Andrew M. Rappe.

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This file contains Supplementary Notes, Supplementary Figures S1-S5 and Legends, and Supplementary Tables S1-S2. (PDF 475 kb)

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Shin, YH., Grinberg, I., Chen, IW. et al. Nucleation and growth mechanism of ferroelectric domain-wall motion. Nature 449, 881–884 (2007). https://doi.org/10.1038/nature06165

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