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

Chapman, JBJ; Cohen, RE; Kimmel, AV; Duffy, DM; (2017) Improving the Functional Control of Aged Ferroelectrics Using Insights from Atomistic Modeling. Physical Review Letters , 119 (17) 10.1103/PhysRevLett.119.177602. Green open access

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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.

Type: Article
Title: Improving the Functional Control of Aged Ferroelectrics Using Insights from Atomistic Modeling
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevLett.119.177602
Publisher version: http://dx.doi.org/10.1103/PhysRevLett.119.177602
Language: English
Additional information: This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: Science & Technology, Physical Sciences, Physics, Multidisciplinary, Physics, MODIFIED BATIO3 CERAMICS, PBTIO3, CRYSTALS, BEHAVIOR, ORIGIN, STRAIN, FILMS, FIELD
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: http://discovery.ucl.ac.uk/id/eprint/10028643
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