Enders, F. and Steinmann, P. (2016) Size effects of 109° domain walls in rhombohedral barium titanate single crystals - A molecular statics analysis. Journal of Applied Physics, 119(2), 024105. (doi: 10.1063/1.4939600)
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Abstract
Ferroelectric functional materials are of great interest in science and technology due to their electromechanically coupled material properties. Therefore, ferroelectrics, such as barium titanate, are modeled and simulated at the continuum scale as well as at the atomistic scale. Due to recent advancements in related manufacturing technologies the modeling and simulation of smart materials at the nanometer length scale is getting more important not only to predict but also fundamentally understand the complex material behavior of such materials. In this study, we analyze the size effects of 109° nanodomain walls in ferroelectric barium titanate single crystals in the rhombohedral phase using a recently proposed extended molecular statics algorithm. We study the impact of domain thicknesses on the spontaneous polarization, the coercive field, and the lattice constants. Moreover, we discuss how the electromechanical coupling of an applied electric field and the introduced strain in the converse piezoelectric effect is affected by the thickness of nanodomains.
| Item Type: | Articles |
|---|---|
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Steinmann, Professor Paul |
| Authors: | Enders, F., and Steinmann, P. |
| College/School: | College of Science and Engineering > School of Engineering > Infrastructure and Environment |
| Journal Name: | Journal of Applied Physics |
| Publisher: | AIP Publishing |
| ISSN: | 0021-8979 |
| ISSN (Online): | 1089-7550 |
| Published Online: | 12 January 2016 |
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