Issue 33, 2017

Compositional phase diagram and microscopic mechanism of Ba1−xCaxZryTi1−yO3 relaxor ferroelectrics

Abstract

With extensive first-principles density-functional calculations, we construct a three-dimensional compositional phase diagram of Ba1−xCaxZryTi1−yO3 (BCZT) with the Ca and Zr content in the ranges of 0 ≤ xCa ≤ 0.2 and 0 ≤ yZr ≤ 1. Our calculations show that, when the Zr content increases, the difference in energy and difference in the structural parameters of the cubic, tetragonal, orthorhombic, and rhombohedral phases of BCZT are reduced. Eventually, all four phases merge into a multiphase with coexisting cubic structures (MPCCS) under Zr-rich conditions, indicating that BCZT undergoes phase transition from a normal ferroelectric (NFE) to a relaxor ferroelectric (RFE), consistent with experimental observations. The 3D diagram shows that the regions of merged and separated energy surfaces correspond to the regions of the RFE and NFE, respectively, which suggests that a MPCCS corresponds to a RFE. In addition, with the MPCCS model and Landau–Devonshire theory, we provide an interpretation of the high electromechanical properties of the BCZT relaxor ferroelectric and apply it to the classical local random field and micro–macro domain transition models.

Graphical abstract: Compositional phase diagram and microscopic mechanism of Ba1−xCaxZryTi1−yO3 relaxor ferroelectrics

Article information

Article type
Paper
Submitted
05 Jul 2017
Accepted
27 Jul 2017
First published
27 Jul 2017

Phys. Chem. Chem. Phys., 2017,19, 22190-22196

Compositional phase diagram and microscopic mechanism of Ba1−xCaxZryTi1−yO3 relaxor ferroelectrics

S. Liu, Y. Meng, S. Liu, D. Li, Y. Li, Y. Liu, Y. Shen and S. Wang, Phys. Chem. Chem. Phys., 2017, 19, 22190 DOI: 10.1039/C7CP04530A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements