The First and Second Shell Correlation Analysis in Cu Metal by the Matched EXAFS PDF Projection Method
- School of Science Education, Chungbuk National University, 361-763 (Korea, Republic of)
- Beamline Research Division, Pohang Accelerator Laboratory, POSTECH, 790-784 (Korea, Republic of)
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.
- OSTI ID:
- 21054584
- Journal Information:
- AIP Conference Proceedings, Vol. 882, 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); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
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