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Title: The local structure of 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 from neutron total scattering measurements and multi-edge X-ray absorption analysis

Abstract

Neutron total scattering measurements and multi-edge X-ray absorption analysis were performed on a 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 powder sample. The TiIII-II edges showed that titanium is distorted in the rhombohedral [111] direction (in a BaTiO3-like chemical and bonding environment). Extended X-ray fine structure analysis (EXAFS) was performed on the zirconium K-edge and it was found that zirconium resides in the center of the ZrO6 octahedra in cubic symmetry. Furthermore, the local structure was initially modelled with the orthorhombic Amm2 space group with unsatisfactory results. To better model the local structure, the results from the EXAFS analysis were incorporated into the small-box pair distribution function (PDF) refinements and the best fit of the observed data was a combination of barium calcium titanate (BCT) and barium calcium zirconate (BCZ) phases.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [1];  [1]; ORCiD logo [3]
  1. Oregon State Univ., Corvallis, OR (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Univ. of Calgary, AB (Canada)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE; National Science Foundation (NSF)
OSTI Identifier:
1779151
Grant/Contract Number:  
AC05-00OR22725; DMR-1606909
Resource Type:
Accepted Manuscript
Journal Name:
Materials Research Bulletin
Additional Journal Information:
Journal Volume: 135; Journal ID: ISSN 0025-5408
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Culbertson, Charles McLouth, Manjón-Sanz, Alicia, Lucero, Marcos, Feng, Zhenxing, and Dolgos, Michelle R. The local structure of 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 from neutron total scattering measurements and multi-edge X-ray absorption analysis. United States: N. p., 2021. Web. doi:10.1016/j.materresbull.2020.111124.
Culbertson, Charles McLouth, Manjón-Sanz, Alicia, Lucero, Marcos, Feng, Zhenxing, & Dolgos, Michelle R. The local structure of 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 from neutron total scattering measurements and multi-edge X-ray absorption analysis. United States. https://doi.org/10.1016/j.materresbull.2020.111124
Culbertson, Charles McLouth, Manjón-Sanz, Alicia, Lucero, Marcos, Feng, Zhenxing, and Dolgos, Michelle R. Wed . "The local structure of 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 from neutron total scattering measurements and multi-edge X-ray absorption analysis". United States. https://doi.org/10.1016/j.materresbull.2020.111124.
@article{osti_1779151,
title = {The local structure of 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 from neutron total scattering measurements and multi-edge X-ray absorption analysis},
author = {Culbertson, Charles McLouth and Manjón-Sanz, Alicia and Lucero, Marcos and Feng, Zhenxing and Dolgos, Michelle R.},
abstractNote = {Neutron total scattering measurements and multi-edge X-ray absorption analysis were performed on a 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 powder sample. The TiIII-II edges showed that titanium is distorted in the rhombohedral [111] direction (in a BaTiO3-like chemical and bonding environment). Extended X-ray fine structure analysis (EXAFS) was performed on the zirconium K-edge and it was found that zirconium resides in the center of the ZrO6 octahedra in cubic symmetry. Furthermore, the local structure was initially modelled with the orthorhombic Amm2 space group with unsatisfactory results. To better model the local structure, the results from the EXAFS analysis were incorporated into the small-box pair distribution function (PDF) refinements and the best fit of the observed data was a combination of barium calcium titanate (BCT) and barium calcium zirconate (BCZ) phases.},
doi = {10.1016/j.materresbull.2020.111124},
journal = {Materials Research Bulletin},
number = ,
volume = 135,
place = {United States},
year = {2021},
month = {11}
}

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