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Chapman, J. B. J.; Cohen, R. E.; Kimmel, A. V.; Duffy, D. M. (2017): Improving the Functional Control of Aged Ferroelectrics Using Insights from Atomistic Modeling. In: Physical Review Letters, Vol. 119, No. 17, 177602
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We provide a fundamental insight into the microscopic mechanisms of the aging processes. Using large-scale molecular dynamics simulations of the prototypical ferroelectric material PbTiO3, we demonstrate that the experimentally observed aging phenomena can be reproduced from intrinsic interactions of defect dipoles related to dopant-vacancy associates, even in the absence of extrinsic effects. We show that variation of the dopant concentration modifies the material's hysteretic response. We identify a universal method to reduce loss and tune the electromechanical properties of inexpensive ceramics for efficient technologies.