Understanding the structure-dielectric property relationships of (Ba0.8Ca0.2)TiO3-Bi(Mg0.5Ti0.5)O3 perovskites

Atomic-level simulations are used to examine the structure, thermodynamics, and dielectric properties of (Ba0.8Ca0.2)TiO3-Bi(Mg0.5Ti0.5)O3 perovskites. These simulations demonstrate that mixing is non-ideal between the end-members, and only specific configurations can form at higher Bi(Mg0.5Ti0.5)O3...

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Bibliographic Details
Published inActa materialia Vol. 246; p. 118649
Main Authors Handley, Christopher M., Gao, Erze, Heath, James P., Sinclair, Derek C., Freeman, Colin L
Format Journal Article
LanguageEnglish
Published Elsevier Ltd 01.03.2023
Subjects
Capacitor
Ferroelectric relaxor
Functional ceramics
Lead-free ceramics
Solid solutions
Lead-free ceramics
Solid solutions
Functional ceramics
Ferroelectric relaxor
Capacitor
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Summary:Atomic-level simulations are used to examine the structure, thermodynamics, and dielectric properties of (Ba0.8Ca0.2)TiO3-Bi(Mg0.5Ti0.5)O3 perovskites. These simulations demonstrate that mixing is non-ideal between the end-members, and only specific configurations can form at higher Bi(Mg0.5Ti0.5)O3 content. Significant structural relaxations are identified around the Bi and Mg cations. The effect of these relaxations on polarization is investigated and highlights that they disrupt ferroelectric domains in the material, preventing collective polarization mechanisms that links to the experimentally observed relatively flat permittivity-temperature profiles [1]. Atomic simulations examine the structural and functional properties of the (Ba,Ca)TiO3-Bi(Mg,Ti)O3 relaxor-like ferroelectric. A model based around the interference of local ionic relaxtions on polarization is proposed. [Display omitted]
ISSN:1359-6454
1873-2453
DOI:10.1016/j.actamat.2022.118649