skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: The First and Second Shell Correlation Analysis in Cu Metal by the Matched EXAFS PDF Projection Method

Abstract

Through numerical simulation of inverse problem computation, our new method of EXAFS analysis was tested for a simple structure of copper metal. For a simulation test, we constructed a structural model with all possible paths of single and multiple scattering within 6 A. Typically, the first-shell PDF (pair distribution function) is computed according to an algebraic equation describing the temperature dependence of specific anharmonic distribution. Through the MEPP (matched EXAFS PDF projection) method - combing iterative regularization and matched correction of Fourier filtering distortion, it is shown that the original function of anharmonic PDF is iteratively solved from the initial proximity model, even approximated in terms of non-realistic sub-shell mixture of anharmonic distribution feature. To remove the problem of extraneous pattern at intermediate PDF solution, we also tested a proper pattern fit on the anharmonic curve formula, resulting in significantly suitable convergence to the true PDF solution. Our simulation results indicate that the projection to true PDF solution is only reachable when the perfect background correction is selected. Our precision EXAFS analysis performance requires manipulating the apparent correlation between the first and second shells using a typical numerical process of first-shell matching Fourier filtering.

Authors:
 [1];  [2]
  1. School of Science Education, Chungbuk National University, 361-763 (Korea, Republic of)
  2. Beamline Research Division, Pohang Accelerator Laboratory, POSTECH, 790-784 (Korea, Republic of)
Publication Date:
OSTI Identifier:
21054584
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: 10.1063/1.2644464; (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; CONVERGENCE; COPPER; CORRECTIONS; CORRELATIONS; DISTRIBUTION; DISTRIBUTION FUNCTIONS; ELECTRONIC STRUCTURE; FINE STRUCTURE; ITERATIVE METHODS; MATHEMATICAL SOLUTIONS; MULTIPLE SCATTERING; NUMERICAL ANALYSIS; STRUCTURAL MODELS; TEMPERATURE DEPENDENCE; X-RAY SPECTROSCOPY

Citation Formats

Yang, Dong-Seok, and Lee, Jay Min. The First and Second Shell Correlation Analysis in Cu Metal by the Matched EXAFS PDF Projection Method. United States: N. p., 2007. Web. doi:10.1063/1.2644464.
Yang, Dong-Seok, & Lee, Jay Min. The First and Second Shell Correlation Analysis in Cu Metal by the Matched EXAFS PDF Projection Method. United States. doi:10.1063/1.2644464.
Yang, Dong-Seok, and Lee, Jay Min. Fri . "The First and Second Shell Correlation Analysis in Cu Metal by the Matched EXAFS PDF Projection Method". United States. doi:10.1063/1.2644464.
@article{osti_21054584,
title = {The First and Second Shell Correlation Analysis in Cu Metal by the Matched EXAFS PDF Projection Method},
author = {Yang, Dong-Seok and Lee, Jay Min},
abstractNote = {Through numerical simulation of inverse problem computation, our new method of EXAFS analysis was tested for a simple structure of copper metal. For a simulation test, we constructed a structural model with all possible paths of single and multiple scattering within 6 A. Typically, the first-shell PDF (pair distribution function) is computed according to an algebraic equation describing the temperature dependence of specific anharmonic distribution. Through the MEPP (matched EXAFS PDF projection) method - combing iterative regularization and matched correction of Fourier filtering distortion, it is shown that the original function of anharmonic PDF is iteratively solved from the initial proximity model, even approximated in terms of non-realistic sub-shell mixture of anharmonic distribution feature. To remove the problem of extraneous pattern at intermediate PDF solution, we also tested a proper pattern fit on the anharmonic curve formula, resulting in significantly suitable convergence to the true PDF solution. Our simulation results indicate that the projection to true PDF solution is only reachable when the perfect background correction is selected. Our precision EXAFS analysis performance requires manipulating the apparent correlation between the first and second shells using a typical numerical process of first-shell matching Fourier filtering.},
doi = {10.1063/1.2644464},
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}
}