Improving the Functional Control of Aged Ferroelectrics Using Insights from Atomistic Modeling

J. B. J. Chapman, R. E. Cohen, A. V. Kimmel, and D. M. Duffy

Phys. Rev. Lett. 119, 177602 – Published 24 October 2017

Abstract

We provide a fundamental insight into the microscopic mechanisms of the aging processes. Using large-scale molecular dynamics simulations of the prototypical ferroelectric material ${PbTiO}_{3}$ , 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.

Received 8 June 2017

DOI:https://doi.org/10.1103/PhysRevLett.119.177602

Physics Subject Headings (PhySH)

Aging Dopants Ferroelectricity

Molecular dynamics

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

J. B. J. Chapman^1,2, R. E. Cohen^1,3,4, A. V. Kimmel¹, and D. M. Duffy¹

¹Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom
²National Physical Laboratory, Hampton Road, Teddington TW11 0LW, United Kingdom
³Extreme Materials Initiative, Geophysical Laboratory, Carnegie Institution of Washington, Washington, D.C. 20015, USA
⁴Ludwig Maximilians University Munich, 80539 München, Germany