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

Chapman, J. B. J.; Cohen, R. E.; Kimmel, A. V. and 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

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 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.

• Item Type: Journal article
• Faculties: Geosciences > Department of Earth and Environmental Sciences
• Subjects: 500 Science > 550 Earth sciences and geology
• ISSN: 0031-9007
• Language: English