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

Culbertson, Charles McLouth; Manjón-Sanz, Alicia; Lucero, Marcos; Feng, Zhenxing; Dolgos, Michelle R.

doi:10.1016/j.materresbull.2020.111124

Title: The local structure of 0.5Ba(Zr_0.2Ti_0.8)O₃-0.5(Ba_0.7Ca_0.3)TiO₃ from neutron total scattering measurements and multi-edge X-ray absorption analysis

Journal Article · Wed Nov 10 00:00:00 EST 2021 · Materials Research Bulletin

DOI:https://doi.org/10.1016/j.materresbull.2020.111124· OSTI ID:1779151

^[1];

^[2]; Lucero, Marcos ^[1]; Feng, Zhenxing ^[1];

^[3]

Oregon State Univ., Corvallis, OR (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Calgary, AB (Canada)

Neutron total scattering measurements and multi-edge X-ray absorption analysis were performed on a 0.5Ba(Zr_0.2Ti_0.8)O₃-0.5(Ba_0.7Ca_0.3)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.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE; National Science Foundation (NSF)

Grant/Contract Number:: AC05-00OR22725; DMR-1606909; IPTS 12380

OSTI ID:: 1779151

Alternate ID(s):: OSTI ID: 1873753

Journal Information:: Materials Research Bulletin, Vol. 135; ISSN 0025-5408

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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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

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Title: The local structure of 0.5Ba(Zr_0.2Ti_0.8)O₃-0.5(Ba_0.7Ca_0.3)TiO₃ from neutron total scattering measurements and multi-edge X-ray absorption analysis