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Title: Solving a Historical Puzzle

Abstract

We report x-ray absorption near edge structure (XANES) measurements of four closely related perovskite materials: SrTiO3, CaTiO3, CaZrO3, and SrZrO3. This data is used to address the conceptually important, early EXAFS experiment of Perel and Deslattes. That experiment attempted to distinguish between the then-competing short-range and long-range theories of EXAFS by cross-material comparison of the EXAFS for the metal ions in the four perovskites reported here. Their inconclusive result is surprising, given the modern understanding of EXAFS. Our new measurements show strong disagreements with the prior results at multiple edges. When analyzed in qualitative, conceptual framework of the original study, our new results are in strong agreement with the short-range order theory. This solves a historical puzzle in the early scientific development of x-ray absorption spectroscopy.

Authors:
; ;  [1];  [2]
  1. Department of Physics, University of Washington, Seattle, WA 98195 (United States)
  2. Advance Photon Source, Argonne National Laboratory, Argonne, IL 60439 (United States)
Publication Date:
OSTI Identifier:
21054583
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: 10.1063/1.2644463; (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 SPECTROSCOPY; CALCIUM COMPOUNDS; COMPARATIVE EVALUATIONS; CRYSTAL STRUCTURE; FINE STRUCTURE; IONS; PEROVSKITE; STRONTIUM TITANATES; X-RAY SPECTROSCOPY; ZIRCONATES

Citation Formats

Groves, M., Stern, E. A., Seidler, G., and Balasubramanian, M. Solving a Historical Puzzle. United States: N. p., 2007. Web. doi:10.1063/1.2644463.
Groves, M., Stern, E. A., Seidler, G., & Balasubramanian, M. Solving a Historical Puzzle. United States. doi:10.1063/1.2644463.
Groves, M., Stern, E. A., Seidler, G., and Balasubramanian, M. Fri . "Solving a Historical Puzzle". United States. doi:10.1063/1.2644463.
@article{osti_21054583,
title = {Solving a Historical Puzzle},
author = {Groves, M. and Stern, E. A. and Seidler, G. and Balasubramanian, M.},
abstractNote = {We report x-ray absorption near edge structure (XANES) measurements of four closely related perovskite materials: SrTiO3, CaTiO3, CaZrO3, and SrZrO3. This data is used to address the conceptually important, early EXAFS experiment of Perel and Deslattes. That experiment attempted to distinguish between the then-competing short-range and long-range theories of EXAFS by cross-material comparison of the EXAFS for the metal ions in the four perovskites reported here. Their inconclusive result is surprising, given the modern understanding of EXAFS. Our new measurements show strong disagreements with the prior results at multiple edges. When analyzed in qualitative, conceptual framework of the original study, our new results are in strong agreement with the short-range order theory. This solves a historical puzzle in the early scientific development of x-ray absorption spectroscopy.},
doi = {10.1063/1.2644463},
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}
}
  • No abstract prepared.
  • Research sponsored by the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, Center for Defect Physics, an Energy Frontier Research Center. The authors would like to thank G. M. Stocks, D. J. Bacon, and A. Barashev for their valuable comments on the manuscript.
  • The authors have developed a computer method that automatically searches for and identifies the relationships between MS and MS/MS spectral features and substructures. This algorithm, the Method for Analyzing Patterns in Spectra (MAPS), assumes that much information lies within patterns of features in MS/sup n/ spectra, and not just in the presence of individual masses or neutral losses. A more complete description of this software will appear elsewhere (21). MAPS expresses the relationships between MS and MS/MS spectral features and substructures in the form of production rules that may then be used to help identify the presence or absence ofmore » substructures in unknown compounds. A database of a few thousand rules could in theory be used to identify the structures of millions of compounds. Several artificial intelligence and machine learning methodologies are being developed in this laboratory for automatic structure elucidation from MS and MS/MS data. Together they form an integrated set of software tools known as the Automated Chemical structure Elucidation System (ACES). A triple quadrupole mass spectrometer (TQMS) is included as the source of MS/MS data.« less