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. 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.
| Original language | English |
|---|---|
| Article number | 111124 |
| Journal | Materials Research Bulletin |
| Volume | 135 |
| DOIs | |
| State | Published - Mar 2021 |
Funding
Michelle Dolgos, Alicia Manjón-Sanz, and Charles Culbertson would like to thank the National Science Foundation (NSF) under Grant No. DMR-1606909 . This research used resources at Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory (IPTS 12380). This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan. The authors would like to thank Kate Page and Jue Liu for their help with the data processing, and Yang Ren for his helpful advice. Michelle Dolgos would also like to thank the Canada First Research Excellence Fund for support. Michelle Dolgos, Alicia Manjón-Sanz, and Charles Culbertson would like to thank the National Science Foundation (NSF) under Grant No. DMR-1606909. This research used resources at Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory (IPTS 12380). This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan. The authors would like to thank Kate Page and Jue Liu for their help with the data processing, and Yang Ren for his helpful advice. Michelle Dolgos would also like to thank the Canada First Research Excellence Fund for support.
| Funders | Funder number |
|---|---|
| National Science Foundation | DE-AC05-00OR22725, DMR-1606909 |
| U.S. Department of Energy | |
| Office of Science | |
| Oak Ridge National Laboratory | IPTS 12380 |
| Canada First Research Excellence Fund |
Keywords
- Diffraction
- EXAFS
- Lead-free
- Local structure
- Piezoelectric