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Title: Ti K-XANES Analysis of the Cation Distribution in the CaTi1-xZrxO3 Solid Solutions

Abstract

The effects of local B-cation distribution and octahedral tilting on the pre-edge structure in the Ti X-ray absorption K-spectra of the CaTi1-xZrxO3 perovskite solid solutions were investigated. Experimental spectra for the disordered CaTi1-xZrxO3 samples revealed a systematic variation of the pre-edge peak intensities with the x-values. Multiple scattering calculations using 75-atom clusters Ti(TiO6)6-n(ZrO6)nCa8O24 were conducted to interpret these differences. The calculations reproduced the experimental spectra and demonstrated that the differences in the pre-edge feature intensities are dominated by the probability of finding a Zr atom in the 1st B-cation coordination sphere around the absorbing Ti. The pre-edge structure appeared to be sensitive to even small changes in the value of this probability, so that the pre-edge intensities could be used effectively to compare the extent of local B-site order in perovskite solid solution samples having similar chemical composition but processed differently.

Authors:
; ;  [1]
  1. Ceramics Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899 (United States)
Publication Date:
OSTI Identifier:
21054647
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 882; Journal Issue: 1; Conference: XAFS13: 13. international conference on X-ray absorption fine structure, Stanford, CA (United States), 9-14 Jul 2006; Other Information: DOI: 10.1063/1.2644550; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ABSORPTION SPECTRA; ABSORPTION SPECTROSCOPY; ATOMIC CLUSTERS; CALCIUM COMPOUNDS; CATIONS; CHEMICAL COMPOSITION; COMPARATIVE EVALUATIONS; CRYSTAL STRUCTURE; DISTRIBUTION; MULTIPLE SCATTERING; PEROVSKITE; PROBABILITY; SOLID SOLUTIONS; TITANATES; VARIATIONS; X-RAY SPECTRA; X-RAY SPECTROSCOPY; ZIRCONIUM OXIDES

Citation Formats

Krayzman, Victor, Levin, Igor, and Woicik, Joseph C. Ti K-XANES Analysis of the Cation Distribution in the CaTi1-xZrxO3 Solid Solutions. United States: N. p., 2007. Web. doi:10.1063/1.2644550.
Krayzman, Victor, Levin, Igor, & Woicik, Joseph C. Ti K-XANES Analysis of the Cation Distribution in the CaTi1-xZrxO3 Solid Solutions. United States. doi:10.1063/1.2644550.
Krayzman, Victor, Levin, Igor, and Woicik, Joseph C. Fri . "Ti K-XANES Analysis of the Cation Distribution in the CaTi1-xZrxO3 Solid Solutions". United States. doi:10.1063/1.2644550.
@article{osti_21054647,
title = {Ti K-XANES Analysis of the Cation Distribution in the CaTi1-xZrxO3 Solid Solutions},
author = {Krayzman, Victor and Levin, Igor and Woicik, Joseph C.},
abstractNote = {The effects of local B-cation distribution and octahedral tilting on the pre-edge structure in the Ti X-ray absorption K-spectra of the CaTi1-xZrxO3 perovskite solid solutions were investigated. Experimental spectra for the disordered CaTi1-xZrxO3 samples revealed a systematic variation of the pre-edge peak intensities with the x-values. Multiple scattering calculations using 75-atom clusters Ti(TiO6)6-n(ZrO6)nCa8O24 were conducted to interpret these differences. The calculations reproduced the experimental spectra and demonstrated that the differences in the pre-edge feature intensities are dominated by the probability of finding a Zr atom in the 1st B-cation coordination sphere around the absorbing Ti. The pre-edge structure appeared to be sensitive to even small changes in the value of this probability, so that the pre-edge intensities could be used effectively to compare the extent of local B-site order in perovskite solid solution samples having similar chemical composition but processed differently.},
doi = {10.1063/1.2644550},
journal = {AIP Conference Proceedings},
number = 1,
volume = 882,
place = {United States},
year = {Fri Feb 02 00:00:00 EST 2007},
month = {Fri Feb 02 00:00:00 EST 2007}
}