Understanding the effect of Ce and Zr on chemical expansion in yttrium doped strontium cerate and zirconate by high temperature X-ray analysis and density functional theory

Takaya Fujisaki, Aleksandar Tsekov Staykov, Yuhang Jing, Kwati Leonard, Narayana R. Aluru, Hiroshige Matsumoto

Research output: Contribution to journalArticle

Abstract

Aliovalent cation-doped perovskite-type oxides (ABO 3 ) exhibit proton conductivity originating from the hydration of oxide ion vacancies, which is accompanied by structural deformation, i.e. chemical expansion. The chemical expansion may lead to failure in electrochemical devices, and thus it is necessary to understand the causes of this process at the atomic scale. In this study, the chemical expansion behaviors of Y-doped strontium cerate and zirconate were comparatively investigated. High-temperature X-ray diffraction (HT-XRD) and thermogravimetric analysis (TGA) revealed that the cerate exhibits larger chemical expansion. Density Functional Theory (DFT) calculations revealed that this tendency can be accounted for by the different atomic distribution of the Y dopant between the cerate and zirconate, which results in differences in the size of the oxide ion vacancies to be hydrated as well as different elastic character.

Original languageEnglish
Pages (from-to)1-8
Number of pages8
JournalSolid State Ionics
Volume333
DOIs
Publication statusPublished - May 1 2019

Fingerprint

Yttrium
Strontium
X ray analysis
yttrium
strontium
Density functional theory
Oxides
density functional theory
expansion
Vacancies
oxides
x rays
Ions
Temperature
Proton conductivity
Hydration
Perovskite
X ray diffraction analysis
hydration
Thermogravimetric analysis

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

@article{e95a33c7ce9f4de08f1c85fdba3e6645,
title = "Understanding the effect of Ce and Zr on chemical expansion in yttrium doped strontium cerate and zirconate by high temperature X-ray analysis and density functional theory",
abstract = "Aliovalent cation-doped perovskite-type oxides (ABO 3 ) exhibit proton conductivity originating from the hydration of oxide ion vacancies, which is accompanied by structural deformation, i.e. chemical expansion. The chemical expansion may lead to failure in electrochemical devices, and thus it is necessary to understand the causes of this process at the atomic scale. In this study, the chemical expansion behaviors of Y-doped strontium cerate and zirconate were comparatively investigated. High-temperature X-ray diffraction (HT-XRD) and thermogravimetric analysis (TGA) revealed that the cerate exhibits larger chemical expansion. Density Functional Theory (DFT) calculations revealed that this tendency can be accounted for by the different atomic distribution of the Y dopant between the cerate and zirconate, which results in differences in the size of the oxide ion vacancies to be hydrated as well as different elastic character.",
author = "Takaya Fujisaki and Staykov, {Aleksandar Tsekov} and Yuhang Jing and Kwati Leonard and Aluru, {Narayana R.} and Hiroshige Matsumoto",
year = "2019",
month = "5",
day = "1",
doi = "10.1016/j.ssi.2019.01.009",
language = "English",
volume = "333",
pages = "1--8",
journal = "Solid State Ionics",
issn = "0167-2738",
publisher = "Elsevier",

}

TY - JOUR

T1 - Understanding the effect of Ce and Zr on chemical expansion in yttrium doped strontium cerate and zirconate by high temperature X-ray analysis and density functional theory

AU - Fujisaki, Takaya

AU - Staykov, Aleksandar Tsekov

AU - Jing, Yuhang

AU - Leonard, Kwati

AU - Aluru, Narayana R.

AU - Matsumoto, Hiroshige

PY - 2019/5/1

Y1 - 2019/5/1

N2 - Aliovalent cation-doped perovskite-type oxides (ABO 3 ) exhibit proton conductivity originating from the hydration of oxide ion vacancies, which is accompanied by structural deformation, i.e. chemical expansion. The chemical expansion may lead to failure in electrochemical devices, and thus it is necessary to understand the causes of this process at the atomic scale. In this study, the chemical expansion behaviors of Y-doped strontium cerate and zirconate were comparatively investigated. High-temperature X-ray diffraction (HT-XRD) and thermogravimetric analysis (TGA) revealed that the cerate exhibits larger chemical expansion. Density Functional Theory (DFT) calculations revealed that this tendency can be accounted for by the different atomic distribution of the Y dopant between the cerate and zirconate, which results in differences in the size of the oxide ion vacancies to be hydrated as well as different elastic character.

AB - Aliovalent cation-doped perovskite-type oxides (ABO 3 ) exhibit proton conductivity originating from the hydration of oxide ion vacancies, which is accompanied by structural deformation, i.e. chemical expansion. The chemical expansion may lead to failure in electrochemical devices, and thus it is necessary to understand the causes of this process at the atomic scale. In this study, the chemical expansion behaviors of Y-doped strontium cerate and zirconate were comparatively investigated. High-temperature X-ray diffraction (HT-XRD) and thermogravimetric analysis (TGA) revealed that the cerate exhibits larger chemical expansion. Density Functional Theory (DFT) calculations revealed that this tendency can be accounted for by the different atomic distribution of the Y dopant between the cerate and zirconate, which results in differences in the size of the oxide ion vacancies to be hydrated as well as different elastic character.

UR - http://www.scopus.com/inward/record.url?scp=85060240624&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85060240624&partnerID=8YFLogxK

U2 - 10.1016/j.ssi.2019.01.009

DO - 10.1016/j.ssi.2019.01.009

M3 - Article

VL - 333

SP - 1

EP - 8

JO - Solid State Ionics

JF - Solid State Ionics

SN - 0167-2738

ER -