Theoretical and experimental study of the core structure and mobility of 
dislocations and their influence on the ferroelectric polarization in 
perovskite KNbO3

Hirel, P.; Mark, A.; Castillo-Rodriguez, M.; Sigle, W.; Mrovec, M.; Elsässer, C.

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Theoretical and experimental study of the core structure and mobility of dislocations and their influence on the ferroelectric polarization in perovskite KNbO₃

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Sigle, W.
Scientific Facility Stuttgart Center for Electron Microscopy (Peter A. van Aken), Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Hirel, P., Mark, A., Castillo-Rodriguez, M., Sigle, W., Mrovec, M., & Elsässer, C. (2015). Theoretical and experimental study of the core structure and mobility of dislocations and their influence on the ferroelectric polarization in perovskite KNbO₃. Physical Review B, 92(21): 214101.

Cite as: https://hdl.handle.net/21.11116/0000-000E-CAAA-F

Abstract

Potassium niobate KNbO3 is a lead-free perovskite and a promising candidate to replace lead-containing ferroelectrics related to PbTiO3. In this study, we use atomistic computer simulation and transmission electron microscopy to investigate dislocations in KNbO3, first to establish the relationship between their atomic-scale properties and the macroscopic mechanical behavior, and second to study their influence on the ferroelectric properties of the material. The easiest dislocation glide system is found to be < 110 > {(1) over bar 10} at all temperatures, independent from structural phase transformations. The mobility of dislocations and the evolution of the microstructure are measured from room temperature up to 1173 K. A sharp transition in the yield stress is found around 800 K, attributed to the additional activation of the < 100 > {010} glide system at high temperature. Atomistic simulations quantify the effect of dislocations on the ferroelectric polarization, and TEM observations give indication of the nucleation of domain walls at dislocation cores.