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Revealing the impact of acceptor dopant type on the electrical conductivity of sodium bismuth titanate

Koch, Leonie ; Steiner, Sebastian ; Hoang, An-Phuc ; Klomp, Arne J. ; Albe, Karsten ; Frömling, Till (2022)
Revealing the impact of acceptor dopant type on the electrical conductivity of sodium bismuth titanate.
In: Acta Materialia, 229
doi: 10.1016/j.actamat.2022.117808
Article, Bibliographie

Abstract

Solid solutions of sodium bismuth titanate (NBT) belong to the most performant lead-free dielectric ce- ramics for energy storage. However, the defect chemistry of NBT is very complex, and acceptor doping can lead to an unexpected and extraordinarily high oxygen ionic conductivity. This can be attributed to a non-linear change in the formation of defect associates between acceptor and oxygen vacancy with increasing acceptor doping. Using different acceptor dopants with varying concentrations, we elucidate the interaction between acceptors and oxygen vacancies in this work. With the help of total energy cal- culations based on density functional theory and molecular dynamics simulations, the experimentally observed differences in conductivity can be rationalized.

Item Type: Article
Erschienen: 2022
Creators: Koch, Leonie ; Steiner, Sebastian ; Hoang, An-Phuc ; Klomp, Arne J. ; Albe, Karsten ; Frömling, Till
Type of entry: Bibliographie
Title: Revealing the impact of acceptor dopant type on the electrical conductivity of sodium bismuth titanate
Language: English
Date: May 2022
Publisher: Elsevier
Journal or Publication Title: Acta Materialia
Volume of the journal: 229
DOI: 10.1016/j.actamat.2022.117808
Abstract:

Solid solutions of sodium bismuth titanate (NBT) belong to the most performant lead-free dielectric ce- ramics for energy storage. However, the defect chemistry of NBT is very complex, and acceptor doping can lead to an unexpected and extraordinarily high oxygen ionic conductivity. This can be attributed to a non-linear change in the formation of defect associates between acceptor and oxygen vacancy with increasing acceptor doping. Using different acceptor dopants with varying concentrations, we elucidate the interaction between acceptors and oxygen vacancies in this work. With the help of total energy cal- culations based on density functional theory and molecular dynamics simulations, the experimentally observed differences in conductivity can be rationalized.

Uncontrolled Keywords: BNT, Conductivity, Defects, Oxygen vacancy, Ionic
Additional Information:

Artikel-ID: 117808

Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science > Nonmetallic-Inorganic Materials
Zentrale Einrichtungen
Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ)
Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ) > Hochleistungsrechner
Date Deposited: 15 Mar 2022 06:27
Last Modified: 17 Mar 2022 06:31
PPN:
Projects: DFG AL 578-20, DFG FR 3718/1–1
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