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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

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

Physical Review B, 92, 214101, (2015)

DOI: 10.1103/PhysRevB.92.214101

Download: BibTEX

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.

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{"type":"article", "name":"p.hirel201512", "author":"P. Hirel and A. F. Mark and M. Castillo-Rodriguez and W. Sigle and M. Mrovec and C. Elsässer", "title":"Theoretical and experimental study of the core structure and mobility of dislocations and their influence on the ferroelectric polarization in perovskite KNbO$_3$", "journal":"Physical Review B", "volume":"92", "OPTnumber":"21", "OPTmonth":"12", "year":"2015", "OPTpages":"214101", "OPTnote":"", "OPTkey":"", "DOI":"10.1103/PhysRevB.92.214101"}
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